!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-objectivity !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to rigid-body motion (translation and rotation) as required by objectivity (material frame-indifference). This is expected to be true for any model that does not depend on an external field. The check is performed for a randomly distorted non-periodic body-centered cubic (BCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration is compared with that of the same configuration rotated about a random axis by an irrational angle and translated in a random direction by an irrational distance. The verification check will pass if the energy of all configurations that the model is able to compute are invariant and the forces are mapped back by the inverse rotation. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr user01 user02 user03 user04 user05 user06 user07 user08 user09 user10 user11 user12 user13 user14 user15 user16 user17 user18 user19 user20 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac (Configuration in file "config-Ac.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -1.51268887e-01 8.55441632e-01 -4.95315392e-01 -5.40088562e-01 3.48150810e-01 7.66221481e-01 8.27902209e-01 3.83419649e-01 4.09349856e-01 Translation vector = 1.49509122e+00 2.50943638e+00 1.15630260e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 86657.3868855417 V(Q*r_1,...,Q*r_N) = 86657.3868855417 V(r_1,...,r_N) = 86657.38688554132 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.94714355e+02 -1.96372068e+03 -1.00530574e+04 | -2.94714355e+02 -1.96372068e+03 -1.00530574e+04 1 2.06283202e+04 2.88583314e+04 5.81279157e+03 | 2.06283202e+04 2.88583314e+04 5.81279157e+03 2 -1.56895044e+04 -4.02483746e+04 -5.59981893e+03 | -1.56895044e+04 -4.02483746e+04 -5.59981893e+03 3 -1.30049625e+04 -1.02461407e+04 1.43292654e+04 | -1.30049625e+04 -1.02461407e+04 1.43292654e+04 4 -1.04268247e+03 -1.49560057e+03 -3.53973779e+04 | -1.04268247e+03 -1.49560057e+03 -3.53973779e+04 5 5.77774291e+04 1.59142453e+05 1.19833932e+04 | 5.77774291e+04 1.59142453e+05 1.19833932e+04 6 -1.51624555e+04 -1.61278895e+05 4.70235231e+03 | -1.51624555e+04 -1.61278895e+05 4.70235231e+03 7 9.14385919e+03 -6.42751111e+03 8.84232146e+03 | 9.14385919e+03 -6.42751111e+03 8.84232146e+03 8 -1.02228327e+04 1.11426187e+03 -3.32693755e+04 | -1.02228327e+04 1.11426187e+03 -3.32693755e+04 9 -1.24844965e+04 1.41345837e+04 2.71615521e+04 | -1.24844965e+04 1.41345837e+04 2.71615521e+04 10 -9.24080042e+03 -2.34157757e+03 -3.49716457e+03 | -9.24080042e+03 -2.34157757e+03 -3.49716457e+03 11 -8.15106762e+02 2.74579797e+03 7.33448699e+03 | -8.15106762e+02 2.74579797e+03 7.33448699e+03 12 5.20170331e+02 -6.59480421e+03 -4.63587930e+04 | 5.20170331e+02 -6.59480421e+03 -4.63587930e+04 13 8.02120166e+03 2.06910795e+04 4.05605797e+04 | 8.02120166e+03 2.06910795e+04 4.05605797e+04 14 -1.66089746e+04 -1.15378779e+03 2.70052686e+03 | -1.66089746e+04 -1.15378779e+03 2.70052686e+03 15 -1.52445027e+03 5.06390451e+03 1.07483177e+04 | -1.52445027e+03 5.06390451e+03 1.07483177e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag (Configuration in file "config-Ag.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.93013640e-01 3.85706407e-01 8.74856317e-01 5.61260417e-01 -8.10159092e-01 1.69201035e-01 7.74034722e-01 4.41444010e-01 -4.53869403e-01 Translation vector = 2.21472857e+00 1.76644844e+00 1.35802860e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 596.0463024099147 V(Q*r_1,...,Q*r_N) = 596.0463024099147 V(r_1,...,r_N) = 596.0463024099154 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.82487159e+00 -4.19386868e+00 -7.30771790e+00 | -2.82487159e+00 -4.19386868e+00 -7.30771790e+00 1 -9.81961542e+01 6.13308874e+01 -2.88955586e+01 | -9.81961542e+01 6.13308874e+01 -2.88955586e+01 2 9.63784073e-01 6.65326168e+00 7.40199087e+00 | 9.63784073e-01 6.65326168e+00 7.40199087e+00 3 -3.92765125e+02 -7.84280741e+02 2.95157037e+03 | -3.92765125e+02 -7.84280741e+02 2.95157037e+03 4 -4.59498961e+01 -3.00182029e+01 -8.21649456e+00 | -4.59498961e+01 -3.00182029e+01 -8.21649456e+00 5 -7.63056696e+01 -2.69339833e+02 1.52838442e+02 | -7.63056696e+01 -2.69339833e+02 1.52838442e+02 6 -4.37323620e+01 3.66211109e+00 4.64088923e+00 | -4.37323620e+01 3.66211109e+00 4.64088923e+00 7 -3.64066488e+01 -3.33916890e+01 2.01877118e+02 | -3.64066488e+01 -3.33916890e+01 2.01877118e+02 8 -1.77718945e+02 3.28484565e+01 -7.93306548e+01 | -1.77718945e+02 3.28484565e+01 -7.93306548e+01 9 2.04405393e+02 3.90181406e+01 5.45579954e+01 | 2.04405393e+02 3.90181406e+01 5.45579954e+01 10 3.66457477e+02 8.01619657e+02 -2.94348901e+03 | 3.66457477e+02 8.01619657e+02 -2.94348901e+03 11 9.96877001e+00 2.58325347e+01 -1.21305770e+01 | 9.96877001e+00 2.58325347e+01 -1.21305770e+01 12 -1.57156241e+02 -6.81839846e+01 -2.62225476e+02 | -1.57156241e+02 -6.81839846e+01 -2.62225476e+02 13 3.78841098e+02 -1.58143828e+02 -3.32005453e+01 | 3.78841098e+02 -1.58143828e+02 -3.32005453e+01 14 -7.95347791e+00 3.87536804e+02 4.25036965e+00 | -7.95347791e+00 3.87536804e+02 4.25036965e+00 15 7.83728694e+01 -1.09497062e+01 -2.34113334e+00 | 7.83728694e+01 -1.09497062e+01 -2.34113334e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.57144892e-01 -4.93069122e-01 -5.70125803e-01 -7.52889156e-01 3.92930335e-01 5.27980748e-01 -3.63112809e-02 7.76201387e-01 -6.29438558e-01 Translation vector = -3.10890869e+00 1.43656557e-02 4.51757460e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -65.6504028735913 V(Q*r_1,...,Q*r_N) = -65.6504028735913 V(r_1,...,r_N) = -65.65040287359115 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.02935984e+01 -1.32803230e+01 1.11801509e+01 | 8.02935984e+01 -1.32803230e+01 1.11801509e+01 1 -1.23811806e+02 -3.47889866e+01 5.53444394e+01 | -1.23811806e+02 -3.47889866e+01 5.53444394e+01 2 -4.70869034e+00 9.02559153e+00 3.28164531e-01 | -4.70869034e+00 9.02559153e+00 3.28164531e-01 3 -4.48248454e+01 -3.82139706e+01 1.04345968e+02 | -4.48248454e+01 -3.82139706e+01 1.04345968e+02 4 4.15282676e+01 -6.48579067e+00 -1.39743456e+01 | 4.15282676e+01 -6.48579067e+00 -1.39743456e+01 5 -5.03274367e+01 4.08488335e+01 1.18338383e+01 | -5.03274367e+01 4.08488335e+01 1.18338383e+01 6 3.90974068e+00 -3.26607331e+01 -1.74668256e+01 | 3.90974068e+00 -3.26607331e+01 -1.74668256e+01 7 5.14119109e+00 3.81898076e+00 -5.33728288e+00 | 5.14119109e+00 3.81898076e+00 -5.33728288e+00 8 5.20687199e+01 4.29492676e+01 -5.07402930e+01 | 5.20687199e+01 4.29492676e+01 -5.07402930e+01 9 -2.44702100e+01 -5.95705430e+00 3.31160934e+00 | -2.44702100e+01 -5.95705430e+00 3.31160934e+00 10 4.56539688e+01 5.09846467e+01 -9.88318141e+01 | 4.56539688e+01 5.09846467e+01 -9.88318141e+01 11 7.77105333e+00 1.75046782e+00 6.43813516e+00 | 7.77105333e+00 1.75046782e+00 6.43813516e+00 12 2.54121139e+01 -9.29682029e+00 -2.97853654e+00 | 2.54121139e+01 -9.29682029e+00 -2.97853654e+00 13 -3.57455406e+01 5.66232836e+01 2.61487355e+00 | -3.57455406e+01 5.66232836e+01 2.61487355e+00 14 1.43220454e+01 -6.42910621e+01 -5.70618681e+00 | 1.43220454e+01 -6.42910621e+01 -5.70618681e+00 15 7.78782968e+00 -1.02633087e+00 -3.61894398e-01 | 7.78782968e+00 -1.02633087e+00 -3.61894398e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am (Configuration in file "config-Am.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.90280336e-01 4.46738283e-01 7.48364950e-01 -3.22302805e-02 8.67351062e-01 -4.96652136e-01 -8.70968657e-01 2.19378764e-01 4.39643670e-01 Translation vector = -3.98428469e-01 -1.81609291e+00 -2.53232417e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 818.0586777191506 V(Q*r_1,...,Q*r_N) = 818.0586777191506 V(r_1,...,r_N) = 818.0586777191525 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.77762205e+01 -1.27858445e+01 1.14602343e+01 | -6.77762205e+01 -1.27858445e+01 1.14602343e+01 1 -1.74739568e+02 4.52354659e+02 3.39758502e+02 | -1.74739568e+02 4.52354659e+02 3.39758502e+02 2 -3.03537600e+02 -1.12601548e+02 -1.12822657e+02 | -3.03537600e+02 -1.12601548e+02 -1.12822657e+02 3 4.79052620e+02 -4.33804681e+02 -4.43474454e+02 | 4.79052620e+02 -4.33804681e+02 -4.43474454e+02 4 -7.47608199e+02 -1.03374853e+02 1.23942682e+02 | -7.47608199e+02 -1.03374853e+02 1.23942682e+02 5 7.04338696e+02 2.04217080e+02 -5.42902009e+01 | 7.04338696e+02 2.04217080e+02 -5.42902009e+01 6 -4.14703231e+02 5.38974863e+02 7.36897529e+01 | -4.14703231e+02 5.38974863e+02 7.36897529e+01 7 1.13466963e+02 2.59786285e+02 -1.55469679e+02 | 1.13466963e+02 2.59786285e+02 -1.55469679e+02 8 -2.74528085e+02 -1.15179330e+02 1.16135494e+02 | -2.74528085e+02 -1.15179330e+02 1.16135494e+02 9 2.91964199e+02 -5.50721694e+01 -1.22388593e+01 | 2.91964199e+02 -5.50721694e+01 -1.22388593e+01 10 1.54184980e+02 -5.70118231e+02 -2.75590882e+02 | 1.54184980e+02 -5.70118231e+02 -2.75590882e+02 11 1.66337788e+02 -3.43569235e+02 -1.24927145e+02 | 1.66337788e+02 -3.43569235e+02 -1.24927145e+02 12 -1.05091851e+02 9.47927940e+01 9.91780968e+01 | -1.05091851e+02 9.47927940e+01 9.91780968e+01 13 7.18010759e+01 2.75668681e+01 2.57573324e+01 | 7.18010759e+01 2.75668681e+01 2.57573324e+01 14 9.24176291e-01 1.50540029e+02 3.89802232e+02 | 9.24176291e-01 1.50540029e+02 3.89802232e+02 15 1.05914256e+02 1.82733131e+01 -9.10449266e-01 | 1.05914256e+02 1.82733131e+01 -9.10449266e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar (Configuration in file "config-Ar.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.77824684e-01 4.60909814e-01 -7.47827329e-01 -7.19073187e-01 -2.83777457e-01 -6.34353298e-01 -5.04596199e-01 8.40852245e-01 1.95832015e-01 Translation vector = 1.50058713e+00 -1.50843975e+00 -2.31137453e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.24072224268114992 V(Q*r_1,...,Q*r_N) = -0.24072224268114992 V(r_1,...,r_N) = -0.24072224268114986 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.85137711e-03 -2.68111239e-02 5.12503042e-03 | -2.85137711e-03 -2.68111239e-02 5.12503042e-03 1 1.35007345e-01 1.76821694e-01 2.18196715e-01 | 1.35007345e-01 1.76821694e-01 2.18196715e-01 2 -1.45310164e-02 -9.58834822e-03 2.03922736e-02 | -1.45310164e-02 -9.58834822e-03 2.03922736e-02 3 -1.44356324e-02 5.92591204e-03 2.75124514e-02 | -1.44356324e-02 5.92591204e-03 2.75124514e-02 4 -1.47461747e-03 -2.84496787e-02 -9.00963719e-03 | -1.47461747e-03 -2.84496787e-02 -9.00963719e-03 5 -8.66112670e-03 5.35903639e-03 -2.96004491e-02 | -8.66112670e-03 5.35903639e-03 -2.96004491e-02 6 -2.62203921e-02 -6.12322148e-03 1.16970185e-02 | -2.62203921e-02 -6.12322148e-03 1.16970185e-02 7 -2.38849708e-02 1.13779636e-02 -3.79483740e-03 | -2.38849708e-02 1.13779636e-02 -3.79483740e-03 8 3.03792537e-02 -1.72073819e-02 3.76889216e-03 | 3.03792537e-02 -1.72073819e-02 3.76889216e-03 9 3.14049414e-02 1.80748796e-02 -3.48268123e-03 | 3.14049414e-02 1.80748796e-02 -3.48268123e-03 10 -1.33199296e-01 -1.81735225e-01 -1.88805779e-01 | -1.33199296e-01 -1.81735225e-01 -1.88805779e-01 11 1.55715480e-02 2.11357666e-02 1.26075099e-02 | 1.55715480e-02 2.11357666e-02 1.26075099e-02 12 9.27820376e-03 -1.57064373e-02 -2.20504305e-02 | 9.27820376e-03 -1.57064373e-02 -2.20504305e-02 13 6.14445628e-03 9.73192428e-03 -1.79610799e-02 | 6.14445628e-03 9.73192428e-03 -1.79610799e-02 14 9.97205406e-04 1.10473743e-02 -1.15743332e-02 | 9.97205406e-04 1.10473743e-02 -1.15743332e-02 15 -3.52452511e-03 2.61468648e-02 -1.30206641e-02 | -3.52452511e-03 2.61468648e-02 -1.30206641e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As (Configuration in file "config-As.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 1.42523590e-01 6.47917708e-01 -7.48257756e-01 -9.87011018e-01 1.49657591e-01 -5.84110895e-02 7.41368737e-02 7.46863608e-01 6.60831654e-01 Translation vector = -1.99193955e+00 -1.82966794e+00 -1.59815408e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -123.39025390138434 V(Q*r_1,...,Q*r_N) = -123.39025390138434 V(r_1,...,r_N) = -123.39025390138438 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.10375693e+00 -4.08344682e+00 9.48526784e+00 | 1.10375693e+00 -4.08344682e+00 9.48526784e+00 1 3.53356999e+01 -5.36550097e+00 -1.65653039e+01 | 3.53356999e+01 -5.36550097e+00 -1.65653039e+01 2 -1.31941933e+00 2.99738310e+00 1.08876911e+01 | -1.31941933e+00 2.99738310e+00 1.08876911e+01 3 -8.81382051e+00 7.07627929e+00 1.41416298e+00 | -8.81382051e+00 7.07627929e+00 1.41416298e+00 4 -7.66499432e+00 -9.32771132e+00 4.77476398e+00 | -7.66499432e+00 -9.32771132e+00 4.77476398e+00 5 -1.03979388e+01 -2.55816791e+00 -2.76918889e+00 | -1.03979388e+01 -2.55816791e+00 -2.76918889e+00 6 -6.09769385e+00 4.53594116e+00 1.35431741e+00 | -6.09769385e+00 4.53594116e+00 1.35431741e+00 7 -6.87791055e+00 5.91487452e+00 -3.83503310e+00 | -6.87791055e+00 5.91487452e+00 -3.83503310e+00 8 -2.62056991e+01 1.54219436e+01 -4.33775482e+00 | -2.62056991e+01 1.54219436e+01 -4.33775482e+00 9 1.37040844e+01 -3.38034344e+00 -5.28015467e+00 | 1.37040844e+01 -3.38034344e+00 -5.28015467e+00 10 1.03492593e+01 1.03504579e+01 2.45696278e+00 | 1.03492593e+01 1.03504579e+01 2.45696278e+00 11 5.68261572e+00 5.24462334e+00 1.48495200e+00 | 5.68261572e+00 5.24462334e+00 1.48495200e+00 12 1.45726769e+00 -1.38711318e+01 -5.98783529e+00 | 1.45726769e+00 -1.38711318e+01 -5.98783529e+00 13 9.86951254e-01 -1.45931020e+00 -8.51052581e+00 | 9.86951254e-01 -1.45931020e+00 -8.51052581e+00 14 -3.97338199e-01 -1.60138500e+01 2.10955321e+01 | -3.97338199e-01 -1.60138500e+01 2.10955321e+01 15 -8.44820548e-01 4.51795956e+00 -5.66785376e+00 | -8.44820548e-01 4.51795956e+00 -5.66785376e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At (Configuration in file "config-At.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.01112725e-01 1.83822948e-01 7.77735569e-01 7.58449888e-02 -9.55671155e-01 2.84499881e-01 7.95557056e-01 2.30003844e-01 5.60524042e-01 Translation vector = -1.20172270e+00 1.52271959e+00 2.47119243e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 622.5220137790641 V(Q*r_1,...,Q*r_N) = 622.5220137790641 V(r_1,...,r_N) = 622.5220137790699 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.37327840e+02 5.84387019e+02 -1.37563698e+03 | -3.37327840e+02 5.84387019e+02 -1.37563698e+03 1 -5.46786848e+01 -8.51472033e+02 1.42018542e+03 | -5.46786848e+01 -8.51472033e+02 1.42018542e+03 2 -9.80403803e+01 3.78165500e+01 -1.23256308e+01 | -9.80403803e+01 3.78165500e+01 -1.23256308e+01 3 -1.16685172e+01 1.57335468e+01 3.79446955e+01 | -1.16685172e+01 1.57335468e+01 3.79446955e+01 4 -1.37578088e+00 -1.11236345e+01 -1.65703370e+01 | -1.37578088e+00 -1.11236345e+01 -1.65703370e+01 5 -3.71530070e+00 -4.20295173e+02 -3.01041832e+02 | -3.71530070e+00 -4.20295173e+02 -3.01041832e+02 6 -8.83801541e+01 1.98092365e+01 -9.96442629e+01 | -8.83801541e+01 1.98092365e+01 -9.96442629e+01 7 -2.38851911e+01 -6.22586822e+01 1.01643987e+02 | -2.38851911e+01 -6.22586822e+01 1.01643987e+02 8 4.64804993e+02 2.73943663e+02 -8.15516390e+01 | 4.64804993e+02 2.73943663e+02 -8.15516390e+01 9 6.31702044e+01 9.94445288e+02 7.30680997e+02 | 6.31702044e+01 9.94445288e+02 7.30680997e+02 10 -2.01323808e+01 7.40794791e+01 -1.57212809e+02 | -2.01323808e+01 7.40794791e+01 -1.57212809e+02 11 1.25294975e+01 -5.91463192e+01 1.60303995e+02 | 1.25294975e+01 -5.91463192e+01 1.60303995e+02 12 7.26638603e+01 -9.12047112e+02 -7.80954286e+02 | 7.26638603e+01 -9.12047112e+02 -7.80954286e+02 13 1.01083612e+02 -5.22575536e+01 4.89307696e+01 | 1.01083612e+02 -5.22575536e+01 4.89307696e+01 14 -7.47925915e+01 3.72400159e+02 3.11053506e+02 | -7.47925915e+01 3.72400159e+02 3.11053506e+02 15 -2.55346278e-01 -4.01443549e+00 1.41944119e+01 | -2.55346278e-01 -4.01443549e+00 1.41944119e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au (Configuration in file "config-Au.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.75228086e-01 7.35151238e-01 -6.01638533e-02 -4.99860777e-01 -3.96081577e-01 7.70232814e-01 5.42407813e-01 5.50156379e-01 6.34918674e-01 Translation vector = -7.04658727e-01 1.61956943e+00 -2.59808686e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -40.577494368059064 V(Q*r_1,...,Q*r_N) = -40.577494368059064 V(r_1,...,r_N) = -40.57749436805885 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.44726384e+01 9.35206138e+00 -1.59545836e+02 | -2.44726384e+01 9.35206138e+00 -1.59545836e+02 1 -7.77503057e+01 5.01159862e+01 1.83312067e+02 | -7.77503057e+01 5.01159862e+01 1.83312067e+02 2 1.19480641e+01 2.62938266e+00 -5.07539165e+01 | 1.19480641e+01 2.62938266e+00 -5.07539165e+01 3 -1.21213504e+01 -2.78345004e+00 5.00360780e+01 | -1.21213504e+01 -2.78345004e+00 5.00360780e+01 4 9.74751066e+01 -6.48555455e+01 -5.10828616e+01 | 9.74751066e+01 -6.48555455e+01 -5.10828616e+01 5 2.73860951e+01 7.19618304e+00 1.97004207e+01 | 2.73860951e+01 7.19618304e+00 1.97004207e+01 6 -1.33442366e+01 -8.52058439e+00 -2.35171730e+01 | -1.33442366e+01 -8.52058439e+00 -2.35171730e+01 7 -1.19422383e+00 -1.52452148e+01 2.38105315e+01 | -1.19422383e+00 -1.52452148e+01 2.38105315e+01 8 -5.23728348e-01 5.80403109e+00 -2.95413031e+01 | -5.23728348e-01 5.80403109e+00 -2.95413031e+01 9 -3.76885674e+01 2.77282168e+01 5.07019527e+01 | -3.76885674e+01 2.77282168e+01 5.07019527e+01 10 -1.32478871e+01 -1.06143614e+01 -5.55364363e+00 | -1.32478871e+01 -1.06143614e+01 -5.55364363e+00 11 1.56971903e+00 -1.05035971e+00 -1.85077728e+00 | 1.56971903e+00 -1.05035971e+00 -1.85077728e+00 12 5.16334236e+01 -1.52404604e+01 -5.62299909e+01 | 5.16334236e+01 -1.52404604e+01 -5.62299909e+01 13 -4.23609540e+00 -6.61526490e+00 3.40002523e+01 | -4.23609540e+00 -6.61526490e+00 3.40002523e+01 14 -5.63121272e+00 2.24082420e+01 2.35145441e+01 | -5.63121272e+00 2.24082420e+01 2.35145441e+01 15 1.97837514e-01 -3.08862010e-01 -7.00034324e+00 | 1.97837514e-01 -3.08862010e-01 -7.00034324e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B (Configuration in file "config-B.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -9.22586520e-01 -2.90850443e-01 2.53456372e-01 2.85911239e-01 -7.43838335e-02 9.55364752e-01 -2.59015205e-01 9.53872667e-01 1.51782933e-01 Translation vector = 7.61231531e-01 -2.07023056e+00 2.23702400e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -20.62431001227627 V(Q*r_1,...,Q*r_N) = -20.62431001227627 V(r_1,...,r_N) = -20.624310012276286 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.98951272e-01 9.73133692e-01 8.24698474e-01 | -6.98951272e-01 9.73133692e-01 8.24698474e-01 1 -5.31082048e-01 8.22411952e-01 6.36905294e-01 | -5.31082048e-01 8.22411952e-01 6.36905294e-01 2 2.22224221e-01 7.44361964e-01 1.30321983e+00 | 2.22224221e-01 7.44361964e-01 1.30321983e+00 3 2.59994370e+00 -5.02252186e-02 1.52458990e+00 | 2.59994370e+00 -5.02252186e-02 1.52458990e+00 4 -1.05850178e+00 2.13022986e+00 -2.40618026e-01 | -1.05850178e+00 2.13022986e+00 -2.40618026e-01 5 1.55615110e+00 1.05638214e+00 -2.76951720e+00 | 1.55615110e+00 1.05638214e+00 -2.76951720e+00 6 2.20771495e+00 3.01187982e+00 -3.66846316e-01 | 2.20771495e+00 3.01187982e+00 -3.66846316e-01 7 3.39295045e+00 1.41371516e+00 -1.71455329e+00 | 3.39295045e+00 1.41371516e+00 -1.71455329e+00 8 -3.74771108e+00 1.05427444e+00 2.18921357e+00 | -3.74771108e+00 1.05427444e+00 2.18921357e+00 9 -3.98324438e-01 -4.42629514e+00 -8.34085364e-01 | -3.98324438e-01 -4.42629514e+00 -8.34085364e-01 10 -3.01028919e-01 -1.20943379e+00 3.08724150e+00 | -3.01028919e-01 -1.20943379e+00 3.08724150e+00 11 7.36462911e-01 -2.15585235e+00 8.32762734e-01 | 7.36462911e-01 -2.15585235e+00 8.32762734e-01 12 -2.92163152e+00 1.34135483e-01 -1.84630582e+00 | -2.92163152e+00 1.34135483e-01 -1.84630582e+00 13 -1.13589219e+00 -1.13548007e+00 -2.21714220e+00 | -1.13589219e+00 -1.13548007e+00 -2.21714220e+00 14 -1.72573284e+00 -4.90308839e-02 9.42123918e-01 | -1.72573284e+00 -4.90308839e-02 9.42123918e-01 15 1.80340876e+00 -2.31420706e+00 -1.35168700e+00 | 1.80340876e+00 -2.31420706e+00 -1.35168700e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba (Configuration in file "config-Ba.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.62259305e-01 7.30694145e-01 -5.02396658e-01 -3.69573724e-01 6.73765066e-01 6.39887410e-01 8.06059301e-01 -1.10121305e-01 5.81499528e-01 Translation vector = -2.72677859e+00 -1.11741218e+00 -1.08888610e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 41309.5559469867 V(Q*r_1,...,Q*r_N) = 41309.555946986606 V(r_1,...,r_N) = 41309.55594698655 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.93275877e+03 -6.71385258e+02 -5.06828758e+03 | -1.93275877e+03 -6.71385258e+02 -5.06828758e+03 1 -4.35092234e+03 1.19730724e+04 -5.30574050e+03 | -4.35092234e+03 1.19730724e+04 -5.30574050e+03 2 2.43241351e+03 -1.58390654e+04 2.41040346e+03 | 2.43241351e+03 -1.58390654e+04 2.41040346e+03 3 -7.71127174e+02 -5.14945413e+03 8.02089493e+03 | -7.71127174e+02 -5.14945413e+03 8.02089493e+03 4 -9.56552672e+03 -1.37340331e+04 -2.20067546e+04 | -9.56552672e+03 -1.37340331e+04 -2.20067546e+04 5 1.62181536e+04 1.61026751e+04 1.67372565e+04 | 1.62181536e+04 1.61026751e+04 1.67372565e+04 6 1.94038468e+04 -5.86191984e+03 -9.61685654e+03 | 1.94038468e+04 -5.86191984e+03 -9.61685654e+03 7 1.84652843e+04 -7.08291674e+02 1.77668772e+03 | 1.84652843e+04 -7.08291674e+02 1.77668772e+03 8 -1.41126610e+04 -1.22315651e+03 -3.22712567e+03 | -1.41126610e+04 -1.22315651e+03 -3.22712567e+03 9 -8.29380138e+03 1.11244335e+03 1.48351671e+04 | -8.29380138e+03 1.11244335e+03 1.48351671e+04 10 -7.69207206e+03 -4.31588008e+03 9.46088219e+03 | -7.69207206e+03 -4.31588008e+03 9.46088219e+03 11 -2.52773906e+03 -1.25906370e+03 4.61126338e+03 | -2.52773906e+03 -1.25906370e+03 4.61126338e+03 12 4.09875404e+03 9.18054170e+03 -1.47961532e+04 | 4.09875404e+03 9.18054170e+03 -1.47961532e+04 13 -1.03252586e+03 6.56496493e+03 -2.88272245e+03 | -1.03252586e+03 6.56496493e+03 -2.88272245e+03 14 -1.92123379e+04 -1.48726415e+04 -2.23254778e+04 | -1.92123379e+04 -1.48726415e+04 -2.23254778e+04 15 8.87301997e+03 1.87011937e+04 2.73765631e+04 | 8.87301997e+03 1.87011937e+04 2.73765631e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be (Configuration in file "config-Be.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -2.91826483e-01 2.91228961e-01 9.11055979e-01 9.31977043e-01 -1.27602734e-01 3.39317453e-01 2.15072302e-01 9.48105076e-01 -2.34180849e-01 Translation vector = 2.52039683e+00 -1.44414665e+00 1.19651354e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -7.9735287127802 V(Q*r_1,...,Q*r_N) = -7.9735287127802 V(r_1,...,r_N) = -7.973528712780194 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.59114435e-01 1.82939877e-01 1.34209932e-01 | 1.59114435e-01 1.82939877e-01 1.34209932e-01 1 5.06110093e-01 7.68924279e-01 2.22918831e-01 | 5.06110093e-01 7.68924279e-01 2.22918831e-01 2 1.13155983e+00 3.44642833e-01 6.04573166e-01 | 1.13155983e+00 3.44642833e-01 6.04573166e-01 3 3.54398536e-01 -1.48623024e+00 8.80641569e-02 | 3.54398536e-01 -1.48623024e+00 8.80641569e-02 4 6.98385358e-01 8.07935777e-01 5.24594874e-02 | 6.98385358e-01 8.07935777e-01 5.24594874e-02 5 -1.22065443e-01 1.18160941e-01 -1.14791665e+00 | -1.22065443e-01 1.18160941e-01 -1.14791665e+00 6 9.77873900e-01 5.27701269e-01 -7.76961886e-01 | 9.77873900e-01 5.27701269e-01 -7.76961886e-01 7 9.50287247e-02 -3.66572759e-01 -1.09583495e+00 | 9.50287247e-02 -3.66572759e-01 -1.09583495e+00 8 -8.97487990e-02 4.57593153e-01 6.62784528e-01 | -8.97487990e-02 4.57593153e-01 6.62784528e-01 9 -1.09346706e+00 -3.11922084e-01 5.42327564e-01 | -1.09346706e+00 -3.11922084e-01 5.42327564e-01 10 5.39131122e-02 -6.34891385e-01 1.14792228e+00 | 5.39131122e-02 -6.34891385e-01 1.14792228e+00 11 -2.31197671e-01 -7.62380641e-01 3.38106399e-01 | -2.31197671e-01 -7.62380641e-01 3.38106399e-01 12 -7.93377578e-01 1.01773643e+00 2.44947323e-01 | -7.93377578e-01 1.01773643e+00 2.44947323e-01 13 -1.07237355e+00 1.21559963e-01 -4.84570257e-01 | -1.07237355e+00 1.21559963e-01 -4.84570257e-01 14 -1.91470446e-01 -3.27870179e-01 -1.57120811e-01 | -1.91470446e-01 -3.27870179e-01 -1.57120811e-01 15 -3.82683441e-01 -4.57327238e-01 -3.75909108e-01 | -3.82683441e-01 -4.57327238e-01 -3.75909108e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh (Configuration in file "config-Bh.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.05610058e-01 5.19121211e-01 2.85491860e-01 -5.72625852e-01 5.58684076e-01 5.99976447e-01 1.51960744e-01 -6.46827081e-01 7.47343736e-01 Translation vector = 2.68702000e+00 -1.58545876e+00 3.68576280e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 25.85604424066279 V(Q*r_1,...,Q*r_N) = 25.85604424066279 V(r_1,...,r_N) = 25.856044240663884 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11728767e+02 -5.88140674e+01 -3.91439214e+01 | -1.11728767e+02 -5.88140674e+01 -3.91439214e+01 1 1.77946219e+02 -1.06808209e+00 -5.59683073e+01 | 1.77946219e+02 -1.06808209e+00 -5.59683073e+01 2 -1.43515790e+02 -6.80298029e+01 2.73398985e+01 | -1.43515790e+02 -6.80298029e+01 2.73398985e+01 3 1.48338181e+02 1.10918457e+01 2.21067461e+01 | 1.48338181e+02 1.10918457e+01 2.21067461e+01 4 -1.32100152e+02 -4.42363437e+01 -2.70587630e+01 | -1.32100152e+02 -4.42363437e+01 -2.70587630e+01 5 1.30829500e+02 5.25043277e+01 7.34957434e+00 | 1.30829500e+02 5.25043277e+01 7.34957434e+00 6 3.37002187e+01 3.37004230e+01 -8.15199974e+01 | 3.37002187e+01 3.37004230e+01 -8.15199974e+01 7 7.82393980e+01 -4.35286818e+01 -1.05034433e+02 | 7.82393980e+01 -4.35286818e+01 -1.05034433e+02 8 -3.45499886e+02 -2.46634053e+01 7.08478431e+01 | -3.45499886e+02 -2.46634053e+01 7.08478431e+01 9 2.77845271e+02 1.28146988e+02 9.12554605e+01 | 2.77845271e+02 1.28146988e+02 9.12554605e+01 10 -2.44355595e+02 -1.20661079e+02 -1.46694142e+00 | -2.44355595e+02 -1.20661079e+02 -1.46694142e+00 11 2.49450751e+02 7.16933719e+01 3.67140070e+01 | 2.49450751e+02 7.16933719e+01 3.67140070e+01 12 -3.07057151e+01 3.44563267e+01 -5.20949393e+01 | -3.07057151e+01 3.44563267e+01 -5.20949393e+01 13 1.27539225e+00 1.58856534e+02 3.26154612e+00 | 1.27539225e+00 1.58856534e+02 3.26154612e+00 14 -1.52600346e+02 -1.52433143e+02 8.58440474e+01 | -1.52600346e+02 -1.52433143e+02 8.58440474e+01 15 6.28813205e+01 2.29847874e+01 1.75681801e+01 | 6.28813205e+01 2.29847874e+01 1.75681801e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi (Configuration in file "config-Bi.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 5.58583301e-01 2.82380394e-01 -7.79901282e-01 -6.74440849e-01 7.01952762e-01 -2.28892685e-01 4.82819053e-01 6.53852914e-01 5.82547963e-01 Translation vector = -7.20123867e-02 -1.73692668e+00 -2.61677365e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 1067.5647652516132 V(Q*r_1,...,Q*r_N) = 1067.5647652516132 V(r_1,...,r_N) = 1067.564765251609 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.31719815e+00 -3.40356301e+00 -7.94893299e+01 | 5.31719815e+00 -3.40356301e+00 -7.94893299e+01 1 -3.29808088e+02 -1.39612280e+03 5.10218424e+02 | -3.29808088e+02 -1.39612280e+03 5.10218424e+02 2 4.82827932e+01 -1.50398675e+02 -4.26282879e+02 | 4.82827932e+01 -1.50398675e+02 -4.26282879e+02 3 -1.86964499e+02 -1.10187514e+03 4.96110954e+02 | -1.86964499e+02 -1.10187514e+03 4.96110954e+02 4 2.60806919e+02 1.52629567e+03 -4.81742618e+02 | 2.60806919e+02 1.52629567e+03 -4.81742618e+02 5 -6.92558587e+00 1.05571948e+01 8.24237985e+00 | -6.92558587e+00 1.05571948e+01 8.24237985e+00 6 4.01244389e+02 1.06589056e+03 -1.27605577e+02 | 4.01244389e+02 1.06589056e+03 -1.27605577e+02 7 1.27671252e+02 4.42636698e+01 3.24345322e+01 | 1.27671252e+02 4.42636698e+01 3.24345322e+01 8 -1.80150392e+01 -5.59452395e+00 8.51180840e+00 | -1.80150392e+01 -5.59452395e+00 8.51180840e+00 9 -8.72790673e+02 -1.86554106e+03 5.22675133e+02 | -8.72790673e+02 -1.86554106e+03 5.22675133e+02 10 -4.95418700e+01 -2.72765717e+01 -7.78350830e+01 | -4.95418700e+01 -2.72765717e+01 -7.78350830e+01 11 -1.13349955e+02 -4.57233987e+02 8.29550022e+01 | -1.13349955e+02 -4.57233987e+02 8.29550022e+01 12 7.34888459e+02 1.96175273e+03 -4.25907606e+02 | 7.34888459e+02 1.96175273e+03 -4.25907606e+02 13 -5.12437286e+00 8.13661172e+00 3.28785890e+00 | -5.12437286e+00 8.13661172e+00 3.28785890e+00 14 4.53349112e+01 2.92334579e+02 -1.40716142e+03 | 4.53349112e+01 2.92334579e+02 -1.40716142e+03 15 -4.10258392e+01 9.82153120e+01 1.36158842e+03 | -4.10258392e+01 9.82153120e+01 1.36158842e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk (Configuration in file "config-Bk.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.52464568e-01 5.45177109e-01 7.05732055e-01 -8.89445963e-01 2.18634818e-01 4.01353578e-01 6.45111841e-02 -8.09308801e-01 5.83830088e-01 Translation vector = -2.46699023e+00 1.89379578e+00 4.43960782e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 2846.345793225868 V(Q*r_1,...,Q*r_N) = 2846.345793225868 V(r_1,...,r_N) = 2846.3457932258757 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.21138467e+02 1.74160296e+01 4.98781459e+01 | -8.21138467e+02 1.74160296e+01 4.98781459e+01 1 5.75922015e+02 -3.00612065e+02 -6.50249765e+02 | 5.75922015e+02 -3.00612065e+02 -6.50249765e+02 2 -2.78612472e+02 -3.87547580e+01 -2.51079091e+01 | -2.78612472e+02 -3.87547580e+01 -2.51079091e+01 3 -2.02159063e+02 -1.32498956e+03 -5.15442275e+02 | -2.02159063e+02 -1.32498956e+03 -5.15442275e+02 4 -3.70348620e+02 1.50560930e+02 -4.11457010e+01 | -3.70348620e+02 1.50560930e+02 -4.11457010e+01 5 2.79548528e+03 4.88420505e+03 -1.09769363e+03 | 2.79548528e+03 4.88420505e+03 -1.09769363e+03 6 -3.37919815e+03 -4.78261035e+03 9.14188864e+02 | -3.37919815e+03 -4.78261035e+03 9.14188864e+02 7 9.43808552e+02 -3.43432161e+02 -3.08062117e+01 | 9.43808552e+02 -3.43432161e+02 -3.08062117e+01 8 -1.50097996e+03 2.92947199e+02 8.82693784e+02 | -1.50097996e+03 2.92947199e+02 8.82693784e+02 9 1.55641696e+03 2.48127855e+02 -1.16203521e+02 | 1.55641696e+03 2.48127855e+02 -1.16203521e+02 10 -2.76762366e+02 3.36130133e+02 8.33028713e+02 | -2.76762366e+02 3.36130133e+02 8.33028713e+02 11 1.53831293e+03 -1.02352886e+03 2.27019988e+03 | 1.53831293e+03 -1.02352886e+03 2.27019988e+03 12 -1.48454472e+03 1.47673425e+02 -1.24988955e+02 | -1.48454472e+03 1.47673425e+02 -1.24988955e+02 13 1.49531281e+03 -3.99268787e+01 8.90081958e+01 | 1.49531281e+03 -3.99268787e+01 8.90081958e+01 14 -8.04217004e+02 1.76647077e+03 -2.35876019e+03 | -8.04217004e+02 1.76647077e+03 -2.35876019e+03 15 2.12702272e+02 1.03232367e+01 -7.85994170e+01 | 2.12702272e+02 1.03232367e+01 -7.85994170e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br (Configuration in file "config-Br.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.29293930e-01 1.77998324e-01 7.56508920e-01 5.65310071e-01 5.63134906e-01 -6.02746714e-01 -5.33304485e-01 8.06966959e-01 2.53753133e-01 Translation vector = 2.67423459e+00 9.46266795e-01 -1.35005663e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -63.12801713517659 V(Q*r_1,...,Q*r_N) = -63.12801713517659 V(r_1,...,r_N) = -63.12801713517658 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17547280e+01 -4.40874669e+00 -5.51530696e+00 | -1.17547280e+01 -4.40874669e+00 -5.51530696e+00 1 1.91237113e+01 1.66375017e+01 8.75046127e+00 | 1.91237113e+01 1.66375017e+01 8.75046127e+00 2 1.65701598e+00 -1.77848627e+00 5.49657948e+00 | 1.65701598e+00 -1.77848627e+00 5.49657948e+00 3 -2.65115191e+00 -1.65708836e+00 -2.09632921e+00 | -2.65115191e+00 -1.65708836e+00 -2.09632921e+00 4 5.70832060e+00 -2.77275860e-01 -3.22669179e+00 | 5.70832060e+00 -2.77275860e-01 -3.22669179e+00 5 1.04603873e+00 -3.91240707e+00 -4.60222169e+00 | 1.04603873e+00 -3.91240707e+00 -4.60222169e+00 6 2.85395008e+00 -6.19747735e+00 4.53498719e-01 | 2.85395008e+00 -6.19747735e+00 4.53498719e-01 7 -7.09603491e-01 -4.52319569e+00 -7.28978050e-02 | -7.09603491e-01 -4.52319569e+00 -7.28978050e-02 8 1.94865165e+00 -3.82034217e+00 5.45552198e-01 | 1.94865165e+00 -3.82034217e+00 5.45552198e-01 9 -2.05992398e+00 4.36970785e+00 -2.63593367e+00 | -2.05992398e+00 4.36970785e+00 -2.63593367e+00 10 -1.88172636e+00 3.81919014e+00 5.50612868e+00 | -1.88172636e+00 3.81919014e+00 5.50612868e+00 11 -5.37238484e+00 1.21259641e+00 1.52711145e+00 | -5.37238484e+00 1.21259641e+00 1.52711145e+00 12 -4.03650858e+00 2.24772794e+00 -5.09486209e+00 | -4.03650858e+00 2.24772794e+00 -5.09486209e+00 13 1.96136776e+00 2.70088601e+00 -3.42982255e+00 | 1.96136776e+00 2.70088601e+00 -3.42982255e+00 14 -1.22338703e+00 -3.72964221e+00 6.35796223e+00 | -1.22338703e+00 -3.72964221e+00 6.35796223e+00 15 -4.60964192e+00 -6.82948361e-01 -1.96322826e+00 | -4.60964192e+00 -6.82948361e-01 -1.96322826e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C (Configuration in file "config-C.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 9.62393226e-03 -4.70281644e-01 -8.82463912e-01 3.11348255e-01 -8.37227211e-01 4.49569640e-01 -9.50247149e-01 -2.79080227e-01 1.38363951e-01 Translation vector = -5.46211186e-01 -2.40286107e+00 -1.94872174e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -19.003332512231495 V(Q*r_1,...,Q*r_N) = -19.003332512231516 V(r_1,...,r_N) = -19.003332512231523 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.87575812e+00 -5.28005444e-01 -1.71661882e+00 | -1.87575812e+00 -5.28005444e-01 -1.71661882e+00 1 -5.88779457e-01 -1.98015101e-01 2.18403015e-02 | -5.88779457e-01 -1.98015101e-01 2.18403015e-02 2 -1.39343122e+00 -8.04595566e-01 4.84068592e-01 | -1.39343122e+00 -8.04595566e-01 4.84068592e-01 3 -8.91488681e-01 -4.07991173e+00 2.63606992e+00 | -8.91488681e-01 -4.07991173e+00 2.63606992e+00 4 -8.76819841e-01 1.94852635e+00 -7.82222472e-01 | -8.76819841e-01 1.94852635e+00 -7.82222472e-01 5 7.10072893e-01 2.33635254e+00 3.35825390e-02 | 7.10072893e-01 2.33635254e+00 3.35825390e-02 6 -2.74351872e+00 3.85470686e+00 4.33266667e-01 | -2.74351872e+00 3.85470686e+00 4.33266667e-01 7 4.43963605e-01 1.40566602e+00 2.10535740e+00 | 4.43963605e-01 1.40566602e+00 2.10535740e+00 8 -1.26983224e+00 -1.78642157e+00 -2.65473577e+00 | -1.26983224e+00 -1.78642157e+00 -2.65473577e+00 9 3.36813995e+00 -1.07040936e+00 -4.18093240e-01 | 3.36813995e+00 -1.07040936e+00 -4.18093240e-01 10 -1.65175468e+00 -2.67459507e+00 1.15370949e-01 | -1.65175468e+00 -2.67459507e+00 1.15370949e-01 11 1.05854393e+00 -2.16783361e+00 1.20372744e+00 | 1.05854393e+00 -2.16783361e+00 1.20372744e+00 12 1.07998797e+00 2.33703298e+00 -1.83796144e+00 | 1.07998797e+00 2.33703298e+00 -1.83796144e+00 13 1.37391511e+00 7.09625413e-01 -3.79886105e-01 | 1.37391511e+00 7.09625413e-01 -3.79886105e-01 14 5.43763619e-01 4.86585754e-01 -1.07270512e+00 | 5.43763619e-01 4.86585754e-01 -1.07270512e+00 15 2.71299587e+00 2.31291522e-01 1.82893916e+00 | 2.71299587e+00 2.31291522e-01 1.82893916e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca (Configuration in file "config-Ca.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -7.41413863e-01 5.03244819e-01 4.43903295e-01 -5.58189703e-01 -8.29671974e-01 8.28680168e-03 3.72464413e-01 -2.41638298e-01 8.96036380e-01 Translation vector = -7.35081234e-01 -2.25777963e+00 -2.05710746e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 235.30231885190867 V(Q*r_1,...,Q*r_N) = 235.30231885190867 V(r_1,...,r_N) = 235.30231885190813 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.68023467e+00 5.88520120e+01 -2.94227640e+01 | -6.68023467e+00 5.88520120e+01 -2.94227640e+01 1 -3.81980930e+02 9.12288093e+01 6.55587335e+01 | -3.81980930e+02 9.12288093e+01 6.55587335e+01 2 -1.97259316e+01 5.29935361e+00 -1.26998714e+00 | -1.97259316e+01 5.29935361e+00 -1.26998714e+00 3 -1.58387670e+01 -4.92402507e+00 1.83404259e+01 | -1.58387670e+01 -4.92402507e+00 1.83404259e+01 4 6.32535755e+01 -5.54565372e+00 -1.59842716e+02 | 6.32535755e+01 -5.54565372e+00 -1.59842716e+02 5 5.18884987e+01 -5.36967878e+01 -7.75723572e+01 | 5.18884987e+01 -5.36967878e+01 -7.75723572e+01 6 -2.84518839e+01 -3.22822698e+01 -2.66452934e+01 | -2.84518839e+01 -3.22822698e+01 -2.66452934e+01 7 -2.57586218e+01 -4.87010567e+01 -1.53284954e+01 | -2.57586218e+01 -4.87010567e+01 -1.53284954e+01 8 2.42700521e+01 6.53035867e+01 -2.16142197e+01 | 2.42700521e+01 6.53035867e+01 -2.16142197e+01 9 1.52673361e+02 -6.56303461e+01 6.64715366e+01 | 1.52673361e+02 -6.56303461e+01 6.64715366e+01 10 -1.61067342e+02 5.54382935e+01 -2.50922569e+01 | -1.61067342e+02 5.54382935e+01 -2.50922569e+01 11 -3.24134602e+01 -1.24617508e+01 3.22825984e+01 | -3.24134602e+01 -1.24617508e+01 3.22825984e+01 12 3.78258984e+02 -3.48415161e+01 6.18179683e+01 | 3.78258984e+02 -3.48415161e+01 6.18179683e+01 13 6.56297954e+01 -2.64801990e+01 2.82656017e+01 | 6.56297954e+01 -2.64801990e+01 2.82656017e+01 14 -7.25678210e+01 3.66636290e+01 6.84328080e+01 | -7.25678210e+01 3.66636290e+01 6.84328080e+01 15 8.51072563e+00 -2.82220790e+01 1.56184175e+01 | 8.51072563e+00 -2.82220790e+01 1.56184175e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd (Configuration in file "config-Cd.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -7.38694186e-01 6.65355001e-01 -1.07859274e-01 6.58992482e-01 6.79272245e-01 -3.22983166e-01 -1.41632653e-01 -3.09664238e-01 -9.40238401e-01 Translation vector = 3.69354526e-01 -2.33744310e+00 2.06628686e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 3.8438701458918865 V(Q*r_1,...,Q*r_N) = 3.8438701458918807 V(r_1,...,r_N) = 3.8438701458918714 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72447682e-02 -2.09983423e-02 2.47213471e-02 | -1.72447682e-02 -2.09983423e-02 2.47213471e-02 1 -1.93520832e+00 -1.75450168e+00 -1.20276086e+00 | -1.93520832e+00 -1.75450168e+00 -1.20276086e+00 2 -1.97144910e-01 -2.21687295e+00 2.30020832e+00 | -1.97144910e-01 -2.21687295e+00 2.30020832e+00 3 -1.37835225e+01 -1.45906466e+00 -8.10221627e+00 | -1.37835225e+01 -1.45906466e+00 -8.10221627e+00 4 2.06398213e+00 5.41964886e-01 1.69460254e+00 | 2.06398213e+00 5.41964886e-01 1.69460254e+00 5 2.73494073e+00 1.39701034e+00 7.88452376e-01 | 2.73494073e+00 1.39701034e+00 7.88452376e-01 6 1.33224553e+01 4.54384905e+00 6.49177303e+00 | 1.33224553e+01 4.54384905e+00 6.49177303e+00 7 -3.34127925e-02 4.43826038e-01 3.37828955e-02 | -3.34127925e-02 4.43826038e-01 3.37828955e-02 8 8.26050537e-02 -5.93993062e-01 9.02231637e-01 | 8.26050537e-02 -5.93993062e-01 9.02231637e-01 9 -2.25702548e-01 6.12793546e-01 -9.65426350e-01 | -2.25702548e-01 6.12793546e-01 -9.65426350e-01 10 6.83624901e-02 -1.87642900e-01 3.31951782e-01 | 6.83624901e-02 -1.87642900e-01 3.31951782e-01 11 6.59240987e-02 2.09799344e-01 -2.36475212e-01 | 6.59240987e-02 2.09799344e-01 -2.36475212e-01 12 9.13391683e-01 -7.76526975e+00 8.11837495e+00 | 9.13391683e-01 -7.76526975e+00 8.11837495e+00 13 -4.04858757e-01 7.25137502e+00 -8.59800976e+00 | -4.04858757e-01 7.25137502e+00 -8.59800976e+00 14 -2.66430809e+00 -9.39890784e-01 -1.64847205e+00 | -2.66430809e+00 -9.39890784e-01 -1.64847205e+00 15 9.74122484e-03 -6.23841027e-02 6.72616198e-02 | 9.74122484e-03 -6.23841027e-02 6.72616198e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce (Configuration in file "config-Ce.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 5.68923776e-01 6.60959028e-01 -4.89345379e-01 -3.62277736e-01 7.35608294e-01 5.72394340e-01 7.38295726e-01 -1.48369813e-01 6.57955788e-01 Translation vector = 1.39424412e+00 -1.83867873e+00 2.13188842e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 25466.403138590216 V(Q*r_1,...,Q*r_N) = 25466.403138590216 V(r_1,...,r_N) = 25466.40313859027 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.87258441e+03 -3.69427392e+03 -3.23374592e+03 | -2.87258441e+03 -3.69427392e+03 -3.23374592e+03 1 -3.32357679e+03 1.10208772e+04 -3.49645205e+03 | -3.32357679e+03 1.10208772e+04 -3.49645205e+03 2 7.27342776e+02 -1.44018000e+04 -1.80009640e+03 | 7.27342776e+02 -1.44018000e+04 -1.80009640e+03 3 2.01875806e+04 -2.14672706e+03 1.13527472e+04 | 2.01875806e+04 -2.14672706e+03 1.13527472e+04 4 1.65889186e+03 5.04001888e+02 -5.32411105e+03 | 1.65889186e+03 5.04001888e+02 -5.32411105e+03 5 1.52982094e+03 2.49323808e+03 -1.06743446e+03 | 1.52982094e+03 2.49323808e+03 -1.06743446e+03 6 6.12702566e+03 -3.17578111e+03 -1.13930627e+04 | 6.12702566e+03 -3.17578111e+03 -1.13930627e+04 7 4.25156509e+03 3.12685489e+03 3.74232039e+03 | 4.25156509e+03 3.12685489e+03 3.74232039e+03 8 -9.68635808e+03 -7.76495533e+03 -1.26401516e+04 | -9.68635808e+03 -7.76495533e+03 -1.26401516e+04 9 4.94644565e+03 8.99678164e+03 1.31096921e+04 | 4.94644565e+03 8.99678164e+03 1.31096921e+04 10 -2.38811734e+04 -4.38699183e+03 6.13119785e+03 | -2.38811734e+04 -4.38699183e+03 6.13119785e+03 11 -9.11109333e+02 -1.13445041e+02 3.17410976e+03 | -9.11109333e+02 -1.13445041e+02 3.17410976e+03 12 -1.91869153e+03 2.46347239e+03 -1.24169914e+02 | -1.91869153e+03 2.46347239e+03 -1.24169914e+02 13 -1.19352008e+03 5.93045869e+03 -4.21314105e+01 | -1.19352008e+03 5.93045869e+03 -4.21314105e+01 14 -2.62492132e+02 -2.97242768e+03 -5.20542736e+03 | -2.62492132e+02 -2.97242768e+03 -5.20542736e+03 15 4.62083321e+03 4.12071723e+03 6.81671552e+03 | 4.62083321e+03 4.12071723e+03 6.81671552e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf (Configuration in file "config-Cf.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.36942860e-01 4.81699296e-01 -6.01888347e-01 -7.23392282e-01 -6.43330950e-01 2.50656926e-01 -2.66472137e-01 5.95055524e-01 7.58222608e-01 Translation vector = -3.08602591e+00 -2.25986510e-01 5.43119300e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 712.6880164082951 V(Q*r_1,...,Q*r_N) = 712.6880164082944 V(r_1,...,r_N) = 712.6880164082953 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.67790432e+01 7.79574347e+01 -1.20872897e+02 | 8.67790432e+01 7.79574347e+01 -1.20872897e+02 1 5.20375593e+01 -7.35288572e+02 -1.61050936e+02 | 5.20375593e+01 -7.35288572e+02 -1.61050936e+02 2 2.63244015e+01 3.61610043e+01 -1.31128348e+02 | 2.63244015e+01 3.61610043e+01 -1.31128348e+02 3 4.66052562e+01 -3.96821042e+02 -1.18534676e+02 | 4.66052562e+01 -3.96821042e+02 -1.18534676e+02 4 7.76185967e+01 7.38017098e+01 -6.15662480e+01 | 7.76185967e+01 7.38017098e+01 -6.15662480e+01 5 9.67447972e+00 -2.01430638e+02 6.26576748e+01 | 9.67447972e+00 -2.01430638e+02 6.26576748e+01 6 8.07594290e+00 -5.68121443e+01 -6.88517549e+01 | 8.07594290e+00 -5.68121443e+01 -6.88517549e+01 7 7.00955149e+01 -1.86726824e+02 -5.03104532e+01 | 7.00955149e+01 -1.86726824e+02 -5.03104532e+01 8 -2.65660657e+01 7.65527169e+02 2.95187759e+02 | -2.65660657e+01 7.65527169e+02 2.95187759e+02 9 -2.17406804e+02 1.38863651e+02 6.38623513e+01 | -2.17406804e+02 1.38863651e+02 6.38623513e+01 10 -2.09265519e+02 3.94018989e+02 4.63326165e+01 | -2.09265519e+02 3.94018989e+02 4.63326165e+01 11 -1.58613123e+03 -4.43685308e+01 -1.19400899e+01 | -1.58613123e+03 -4.43685308e+01 -1.19400899e+01 12 1.77628761e+02 1.31543023e+02 7.55377897e+01 | 1.77628761e+02 1.31543023e+02 7.55377897e+01 13 2.33666378e+01 -3.36062681e+00 5.36295082e+01 | 2.33666378e+01 -3.36062681e+00 5.36295082e+01 14 1.49345735e+03 6.36959809e+01 8.23472277e+01 | 1.49345735e+03 6.36959809e+01 8.23472277e+01 15 -3.22939300e+01 -5.67605839e+01 4.47004759e+01 | -3.22939300e+01 -5.67605839e+01 4.47004759e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl (Configuration in file "config-Cl.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -1.59727346e-01 -1.02163222e-01 -9.81860403e-01 4.03014393e-01 -9.14714357e-01 2.96149495e-02 -9.01147365e-01 -3.90973557e-01 1.87278146e-01 Translation vector = 1.83301341e+00 1.45037034e+00 2.09906935e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -77.16310461329253 V(Q*r_1,...,Q*r_N) = -77.16310461329249 V(r_1,...,r_N) = -77.1631046132925 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.67620658e+00 -2.48402816e+00 -5.24932118e+00 | -5.67620658e+00 -2.48402816e+00 -5.24932118e+00 1 5.86541515e-01 -3.35898813e+00 -3.08435717e+00 | 5.86541515e-01 -3.35898813e+00 -3.08435717e+00 2 -5.72958825e+00 -6.33811889e+00 1.01758972e+00 | -5.72958825e+00 -6.33811889e+00 1.01758972e+00 3 -8.48356882e-01 -7.73158350e+00 8.67768587e+00 | -8.48356882e-01 -7.73158350e+00 8.67768587e+00 4 -7.36633063e+00 5.72788275e+00 -4.02762870e+00 | -7.36633063e+00 5.72788275e+00 -4.02762870e+00 5 -1.09244431e+00 1.27866793e+01 2.50833481e+00 | -1.09244431e+00 1.27866793e+01 2.50833481e+00 6 -1.16970871e+01 1.40106024e+00 7.33627280e+00 | -1.16970871e+01 1.40106024e+00 7.33627280e+00 7 -4.72677158e-01 4.66000164e+00 9.23765014e+00 | -4.72677158e-01 4.66000164e+00 9.23765014e+00 8 9.96432054e-01 -2.82831040e+00 -6.45163786e+00 | 9.96432054e-01 -2.82831040e+00 -6.45163786e+00 9 8.43146141e+00 -2.20928854e+00 -4.63001677e+00 | 8.43146141e+00 -2.20928854e+00 -4.63001677e+00 10 4.64494639e-01 -8.23899916e+00 -2.39479801e+00 | 4.64494639e-01 -8.23899916e+00 -2.39479801e+00 11 6.56031098e+00 -5.72880971e+00 2.82469396e+00 | 6.56031098e+00 -5.72880971e+00 2.82469396e+00 12 7.56532190e-01 4.92013526e+00 -9.83831470e+00 | 7.56532190e-01 4.92013526e+00 -9.83831470e+00 13 6.49079102e+00 6.74925955e+00 2.28804687e-01 | 6.49079102e+00 6.74925955e+00 2.28804687e-01 14 4.14051744e+00 3.98300771e-01 -8.04784762e-02 | 4.14051744e+00 3.98300771e-01 -8.04784762e-02 15 4.45560970e+00 2.27480699e+00 3.92552088e+00 | 4.45560970e+00 2.27480699e+00 3.92552088e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm (Configuration in file "config-Cm.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.74039650e-01 -6.91725139e-02 -7.35449328e-01 -8.92847352e-02 -9.95935731e-01 1.18430002e-02 -7.33279474e-01 5.76817468e-02 -6.77476221e-01 Translation vector = 7.37089832e-01 -2.45262148e+00 -1.81960185e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 6853.835318597474 V(Q*r_1,...,Q*r_N) = 6853.835318597478 V(r_1,...,r_N) = 6853.83531859745 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.85068441e+01 4.57379282e+01 1.57275789e+02 | 8.85068441e+01 4.57379282e+01 1.57275789e+02 1 2.03823632e+02 6.07235141e+02 -8.53955548e+01 | 2.03823632e+02 6.07235141e+02 -8.53955548e+01 2 3.14325646e+02 1.00728294e+03 1.12326998e+03 | 3.14325646e+02 1.00728294e+03 1.12326998e+03 3 5.72062975e+02 -1.09317286e+03 -1.10970243e+03 | 5.72062975e+02 -1.09317286e+03 -1.10970243e+03 4 1.79260693e+03 1.61215797e+04 1.95658493e+04 | 1.79260693e+03 1.61215797e+04 1.95658493e+04 5 -2.00680688e+03 -1.68149482e+04 -1.89095790e+04 | -2.00680688e+03 -1.68149482e+04 -1.89095790e+04 6 6.03966086e+02 2.18021490e+02 4.64989677e+02 | 6.03966086e+02 2.18021490e+02 4.64989677e+02 7 5.37047338e+02 -3.93441347e+02 -7.51132465e-01 | 5.37047338e+02 -3.93441347e+02 -7.51132465e-01 8 -1.89206076e+02 2.67862551e+02 1.22649204e+02 | -1.89206076e+02 2.67862551e+02 1.22649204e+02 9 -1.51740549e+03 2.76251400e+02 4.65300806e+01 | -1.51740549e+03 2.76251400e+02 4.65300806e+01 10 3.29371372e+02 1.17918945e+03 2.10110711e+01 | 3.29371372e+02 1.17918945e+03 2.10110711e+01 11 6.60324414e+02 4.25009241e+03 -7.86719110e+03 | 6.60324414e+02 4.25009241e+03 -7.86719110e+03 12 -4.42457529e+02 1.09666372e+02 3.19002620e+02 | -4.42457529e+02 1.09666372e+02 3.19002620e+02 13 -4.59529257e+02 -5.90241051e+02 -1.77983563e+02 | -4.59529257e+02 -5.90241051e+02 -1.77983563e+02 14 -2.98343600e+01 -4.73057517e+03 7.25561295e+03 | -2.98343600e+01 -4.73057517e+03 7.25561295e+03 15 -4.56795647e+02 -4.60540803e+02 -9.25587885e+02 | -4.56795647e+02 -4.60540803e+02 -9.25587885e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn (Configuration in file "config-Cn.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -5.23215552e-01 3.31300110e-01 7.85166049e-01 -3.13062661e-01 -9.31641540e-01 1.84487971e-01 7.92614192e-01 -1.49279197e-01 5.91167036e-01 Translation vector = 2.08303254e+00 2.34166633e+00 -2.17206534e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -1.0149813547423325 V(Q*r_1,...,Q*r_N) = -1.014981354742332 V(r_1,...,r_N) = -1.0149813547423359 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.04562364e-03 -1.02657212e-02 -2.98040308e-05 | -5.04562364e-03 -1.02657212e-02 -2.98040308e-05 1 -5.91842560e-02 -2.89574477e-01 4.77007950e-02 | -5.91842560e-02 -2.89574477e-01 4.77007950e-02 2 1.23547806e-01 -4.40005404e-02 8.54699258e-03 | 1.23547806e-01 -4.40005404e-02 8.54699258e-03 3 1.26464345e-01 2.24441078e-02 -8.58574874e-02 | 1.26464345e-01 2.24441078e-02 -8.58574874e-02 4 -2.09350560e-03 2.65376917e-02 1.38852298e-01 | -2.09350560e-03 2.65376917e-02 1.38852298e-01 5 5.95244110e-01 -6.33022428e-02 5.77803149e-02 | 5.95244110e-01 -6.33022428e-02 5.77803149e-02 6 -5.23100614e-01 2.47315107e-01 6.33256376e-02 | -5.23100614e-01 2.47315107e-01 6.33256376e-02 7 6.42349267e-02 1.29645716e-01 -3.77568239e-02 | 6.42349267e-02 1.29645716e-01 -3.77568239e-02 8 -7.72063439e-02 2.86328661e-01 -1.99608665e-01 | -7.72063439e-02 2.86328661e-01 -1.99608665e-01 9 -4.06542243e-02 3.02856343e-02 1.04097676e+00 | -4.06542243e-02 3.02856343e-02 1.04097676e+00 10 -2.05358889e-01 2.69662828e-01 -5.22571062e-01 | -2.05358889e-01 2.69662828e-01 -5.22571062e-01 11 2.10814976e-01 -3.86205816e-01 4.11018579e-01 | 2.10814976e-01 -3.86205816e-01 4.11018579e-01 12 -1.37840005e-02 -3.69660687e-01 -7.70686840e-01 | -1.37840005e-02 -3.69660687e-01 -7.70686840e-01 13 -1.17160664e-01 3.98280502e-02 2.53833847e-02 | -1.17160664e-01 3.98280502e-02 2.53833847e-02 14 -1.00788941e+00 1.83811919e+00 -2.63170278e+00 | -1.00788941e+00 1.83811919e+00 -2.63170278e+00 15 9.31171371e-01 -1.72715750e+00 2.45462870e+00 | 9.31171371e-01 -1.72715750e+00 2.45462870e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co (Configuration in file "config-Co.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -4.00079276e-01 9.14193669e-01 6.47032318e-02 7.87119264e-01 3.78913751e-01 -4.86690490e-01 -4.69446309e-01 -1.43785618e-01 -8.71174988e-01 Translation vector = -2.46337781e+00 1.39989902e+00 1.35707659e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -41.53606251263591 V(Q*r_1,...,Q*r_N) = -41.536062512635915 V(r_1,...,r_N) = -41.53606251263592 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.23733290e+00 1.74062183e+00 -3.01715648e+00 | 1.23733290e+00 1.74062183e+00 -3.01715648e+00 1 7.11617197e+00 -5.77207639e+00 -4.58461637e+00 | 7.11617197e+00 -5.77207639e+00 -4.58461637e+00 2 -3.83563413e+00 2.70645692e+00 3.89393991e-02 | -3.83563413e+00 2.70645692e+00 3.89393991e-02 3 -4.67648044e+00 5.03734718e-01 -1.48947123e+00 | -4.67648044e+00 5.03734718e-01 -1.48947123e+00 4 -2.10734401e+00 -7.92691540e-01 -1.66882610e-01 | -2.10734401e+00 -7.92691540e-01 -1.66882610e-01 5 5.75823677e+00 -5.94085448e+00 -5.56755621e+00 | 5.75823677e+00 -5.94085448e+00 -5.56755621e+00 6 -4.58696649e+00 4.23072813e+00 3.87377921e+00 | -4.58696649e+00 4.23072813e+00 3.87377921e+00 7 -1.72283867e+00 -3.89778242e+00 5.34124798e-01 | -1.72283867e+00 -3.89778242e+00 5.34124798e-01 8 -1.56480397e+01 -1.61329679e+01 4.69121950e+01 | -1.56480397e+01 -1.61329679e+01 4.69121950e+01 9 2.49801798e+01 1.83152627e+01 -4.73807411e+01 | 2.49801798e+01 1.83152627e+01 -4.73807411e+01 10 -6.36384353e+00 3.01939459e+00 1.02397350e+01 | -6.36384353e+00 3.01939459e+00 1.02397350e+01 11 -4.61078971e+00 1.75037433e+00 -1.23007750e+01 | -4.61078971e+00 1.75037433e+00 -1.23007750e+01 12 -3.59818061e+00 2.86911722e+00 -9.96584958e-01 | -3.59818061e+00 2.86911722e+00 -9.96584958e-01 13 -2.97760452e+00 1.03069256e+00 2.32374747e+00 | -2.97760452e+00 1.03069256e+00 2.32374747e+00 14 1.23153135e+01 -2.34878235e+00 8.57255580e+00 | 1.23153135e+01 -2.34878235e+00 8.57255580e+00 15 -1.27951309e+00 -1.28122797e+00 3.00870726e+00 | -1.27951309e+00 -1.28122797e+00 3.00870726e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr (Configuration in file "config-Cr.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -8.62564164e-01 -4.98947638e-01 -8.38708389e-02 -4.46559733e-01 6.72857349e-01 5.89785887e-01 -2.37839165e-01 5.46181510e-01 -8.03192561e-01 Translation vector = -2.09768742e+00 1.93635674e+00 -1.31142459e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 67.58778148102583 V(Q*r_1,...,Q*r_N) = 67.58778148102584 V(r_1,...,r_N) = 67.5877814810257 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.53452296e+00 -4.00283092e+00 -2.48330815e-01 | 8.53452296e+00 -4.00283092e+00 -2.48330815e-01 1 -1.73414334e+01 -6.68319961e+00 -7.92206361e+00 | -1.73414334e+01 -6.68319961e+00 -7.92206361e+00 2 7.00982208e+01 -4.40852116e+01 3.46821213e+01 | 7.00982208e+01 -4.40852116e+01 3.46821213e+01 3 -8.98204402e+01 3.25227567e+01 -2.69495590e+01 | -8.98204402e+01 3.25227567e+01 -2.69495590e+01 4 1.39128887e+01 2.12405764e+01 4.81086201e+01 | 1.39128887e+01 2.12405764e+01 4.81086201e+01 5 1.46403489e+01 9.25095731e+00 3.69292073e+01 | 1.46403489e+01 9.25095731e+00 3.69292073e+01 6 5.40507922e+01 -2.77937201e+01 1.73601670e+01 | 5.40507922e+01 -2.77937201e+01 1.73601670e+01 7 -5.53366975e+01 2.95121242e+01 -6.89612585e+00 | -5.53366975e+01 2.95121242e+01 -6.89612585e+00 8 2.44372924e+02 -1.38151677e+02 8.88105080e+01 | 2.44372924e+02 -1.38151677e+02 8.88105080e+01 9 -2.36038855e+02 1.64081661e+02 -1.00100623e+02 | -2.36038855e+02 1.64081661e+02 -1.00100623e+02 10 8.40065122e-01 -2.54386220e+01 -5.00391223e+01 | 8.40065122e-01 -2.54386220e+01 -5.00391223e+01 11 -5.14968510e+00 3.58247793e+00 -4.56092398e-01 | -5.14968510e+00 3.58247793e+00 -4.56092398e-01 12 -4.84156465e-01 2.27716654e+00 8.06470652e+00 | -4.84156465e-01 2.27716654e+00 8.06470652e+00 13 2.39884535e+01 6.80778622e+01 2.19802418e+00 | 2.39884535e+01 6.80778622e+01 2.19802418e+00 14 2.25756017e+02 -2.22212404e+02 7.65528960e+01 | 2.25756017e+02 -2.22212404e+02 7.65528960e+01 15 -2.52022966e+02 1.37822084e+02 -1.20094333e+02 | -2.52022966e+02 1.37822084e+02 -1.20094333e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs (Configuration in file "config-Cs.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -5.11420619e-01 -5.96972833e-01 6.18120043e-01 -4.31996911e-01 8.00409526e-01 4.15599879e-01 -7.42851008e-01 -5.44796020e-02 -6.67236355e-01 Translation vector = -2.28830871e-02 -2.17669570e+00 2.26518798e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 38207.22406645929 V(Q*r_1,...,Q*r_N) = 38207.224066459334 V(r_1,...,r_N) = 38207.2240664594 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.47832496e+03 -5.63755179e+03 5.06671951e+03 | 3.47832496e+03 -5.63755179e+03 5.06671951e+03 1 1.62811232e+03 -6.39791728e+03 -7.00576007e+03 | 1.62811232e+03 -6.39791728e+03 -7.00576007e+03 2 8.09404629e+02 -7.04981866e+03 1.17015406e+03 | 8.09404629e+02 -7.04981866e+03 1.17015406e+03 3 -9.19368108e+03 -2.04881347e+04 -3.38247669e+03 | -9.19368108e+03 -2.04881347e+04 -3.38247669e+03 4 -5.72205974e+03 5.42266878e+03 1.01990226e+04 | -5.72205974e+03 5.42266878e+03 1.01990226e+04 5 -2.58970093e+04 6.21152172e+03 1.89946187e+02 | -2.58970093e+04 6.21152172e+03 1.89946187e+02 6 -8.57775527e+03 -4.76401422e+02 3.26674205e+03 | -8.57775527e+03 -4.76401422e+02 3.26674205e+03 7 -6.04535205e+03 9.05777097e+02 -9.60170442e+02 | -6.04535205e+03 9.05777097e+02 -9.60170442e+02 8 7.85094781e+03 -1.82797164e+03 2.62907747e+03 | 7.85094781e+03 -1.82797164e+03 2.62907747e+03 9 5.38894587e+03 3.96590204e+03 -3.72473561e+03 | 5.38894587e+03 3.96590204e+03 -3.72473561e+03 10 1.22749871e+04 -1.66558481e+04 2.06399380e+04 | 1.22749871e+04 -1.66558481e+04 2.06399380e+04 11 -1.62794490e+03 4.82052621e+03 -3.59754069e+04 | -1.62794490e+03 4.82052621e+03 -3.59754069e+04 12 2.32193780e+04 1.24097110e+04 8.86599689e+03 | 2.32193780e+04 1.24097110e+04 8.86599689e+03 13 -9.00664986e+01 1.70917580e+03 -1.30932767e+03 | -9.00664986e+01 1.70917580e+03 -1.30932767e+03 14 2.80169252e+03 2.15338862e+04 2.65233170e+03 | 2.80169252e+03 2.15338862e+04 2.65233170e+03 15 -2.97924351e+02 1.55447471e+03 -2.32205106e+03 | -2.97924351e+02 1.55447471e+03 -2.32205106e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu (Configuration in file "config-Cu.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.02308886e-01 7.86488649e-01 1.36600183e-01 -5.39775542e-01 2.75195953e-01 7.95556127e-01 5.88104046e-01 -5.52903963e-01 5.90280305e-01 Translation vector = 7.69626980e-01 -2.57074692e+00 -1.63356635e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -51.103858059020716 V(Q*r_1,...,Q*r_N) = -51.103858059020595 V(r_1,...,r_N) = -51.10385805902046 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16986637e+01 -2.45849287e+00 -4.26319486e+00 | -1.16986637e+01 -2.45849287e+00 -4.26319486e+00 1 2.57359089e+01 3.79415047e+01 -7.04291351e+00 | 2.57359089e+01 3.79415047e+01 -7.04291351e+00 2 -5.80658125e+00 -2.64911707e+01 1.21216856e+01 | -5.80658125e+00 -2.64911707e+01 1.21216856e+01 3 -1.38274648e+00 9.87830476e-01 2.17371817e+01 | -1.38274648e+00 9.87830476e-01 2.17371817e+01 4 -1.36203456e+01 -6.74770585e+00 -4.52884549e+00 | -1.36203456e+01 -6.74770585e+00 -4.52884549e+00 5 2.47482681e+01 4.23435735e+00 -5.02301262e+01 | 2.47482681e+01 4.23435735e+00 -5.02301262e+01 6 -4.45995458e+01 -1.51826486e+01 -4.04700561e+01 | -4.45995458e+01 -1.51826486e+01 -4.04700561e+01 7 5.53883861e+01 3.95491680e+00 1.23662770e+01 | 5.53883861e+01 3.95491680e+00 1.23662770e+01 8 4.14836158e+00 -3.79713510e+00 -2.25625872e+00 | 4.14836158e+00 -3.79713510e+00 -2.25625872e+00 9 1.63035679e+00 1.73130583e+00 6.62592136e+01 | 1.63035679e+00 1.73130583e+00 6.62592136e+01 10 -4.12775439e+00 1.70127708e+00 -1.78800725e+00 | -4.12775439e+00 1.70127708e+00 -1.78800725e+00 11 -1.49213329e+01 -8.16237413e+00 3.02271938e+01 | -1.49213329e+01 -8.16237413e+00 3.02271938e+01 12 -1.31434015e+01 -2.25765320e+00 -5.88728301e+01 | -1.31434015e+01 -2.25765320e+00 -5.88728301e+01 13 -2.79910291e-01 -4.24698944e+00 1.74746811e+00 | -2.79910291e-01 -4.24698944e+00 1.74746811e+00 14 -7.06349677e+01 -2.28186002e+01 -5.49587435e+00 | -7.06349677e+01 -2.28186002e+01 -5.49587435e+00 15 6.85639682e+01 4.16115779e+01 3.04890868e+01 | 6.85639682e+01 4.16115779e+01 3.04890868e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db (Configuration in file "config-Db.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 3.73039161e-01 5.54282429e-01 -7.44051593e-01 2.27506796e-03 -8.02483133e-01 -5.96670466e-01 -9.27812809e-01 2.20888682e-01 -3.00618665e-01 Translation vector = -1.88517690e+00 -1.49048193e+00 2.02340704e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 52.933130466024416 V(Q*r_1,...,Q*r_N) = 52.93313046602502 V(r_1,...,r_N) = 52.93313046602528 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.59596669e+01 1.54387898e+01 2.60288142e+02 | -8.59596669e+01 1.54387898e+01 2.60288142e+02 1 -5.95429766e+01 6.05975285e+00 -2.35091536e+00 | -5.95429766e+01 6.05975285e+00 -2.35091536e+00 2 9.61091676e+01 3.92057229e+01 -2.79461275e+02 | 9.61091676e+01 3.92057229e+01 -2.79461275e+02 3 -8.00339572e+01 3.85555957e+01 -1.54788691e+02 | -8.00339572e+01 3.85555957e+01 -1.54788691e+02 4 4.25258350e+01 9.50699919e+00 8.09452163e+01 | 4.25258350e+01 9.50699919e+00 8.09452163e+01 5 -6.08398271e+00 -4.84886409e+01 4.18958282e+01 | -6.08398271e+00 -4.84886409e+01 4.18958282e+01 6 1.35822923e+02 8.66699743e+01 1.48718448e+02 | 1.35822923e+02 8.66699743e+01 1.48718448e+02 7 1.00274050e+02 -7.86770053e+01 -6.23793436e+01 | 1.00274050e+02 -7.86770053e+01 -6.23793436e+01 8 -1.61292469e+01 9.95816441e+00 8.16451923e+00 | -1.61292469e+01 9.95816441e+00 8.16451923e+00 9 -8.75024316e+01 -7.88296375e+01 2.92777973e+01 | -8.75024316e+01 -7.88296375e+01 2.92777973e+01 10 3.54502211e+00 1.48620937e+02 -4.52849369e+01 | 3.54502211e+00 1.48620937e+02 -4.52849369e+01 11 -6.26230233e+01 -2.04285200e+01 -9.55746986e+01 | -6.26230233e+01 -2.04285200e+01 -9.55746986e+01 12 -3.75754866e+01 2.31279739e+02 2.17970561e+02 | -3.75754866e+01 2.31279739e+02 2.17970561e+02 13 4.45646214e+01 -2.66487703e+02 -1.64164519e+02 | 4.45646214e+01 -2.66487703e+02 -1.64164519e+02 14 -1.59797909e+01 1.91896202e+01 8.06925364e+01 | -1.59797909e+01 1.91896202e+01 8.06925364e+01 15 2.85889439e+01 -1.11573789e+02 -6.39486681e+01 | 2.85889439e+01 -1.11573789e+02 -6.39486681e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds (Configuration in file "config-Ds.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -5.39664834e-01 -5.28475392e-01 -6.55343900e-01 -8.21906809e-01 4.99282888e-01 2.74200281e-01 1.82293895e-01 6.86607863e-01 -7.03802940e-01 Translation vector = 3.78404452e-01 -1.12523650e+00 2.90865214e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.6971493830511712 V(Q*r_1,...,Q*r_N) = -0.697149383051261 V(r_1,...,r_N) = -0.6971493830501694 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.80947710e+00 -1.50116437e-01 -3.09427383e-01 | -6.80947710e+00 -1.50116437e-01 -3.09427383e-01 1 2.20212509e+02 2.28945658e+02 3.16391038e+02 | 2.20212509e+02 2.28945658e+02 3.16391038e+02 2 -4.47641053e+00 6.45258792e+00 -1.28831600e+00 | -4.47641053e+00 6.45258792e+00 -1.28831600e+00 3 5.76383815e+01 -2.03821243e+02 2.60460033e+01 | 5.76383815e+01 -2.03821243e+02 2.60460033e+01 4 1.11397137e+02 1.05936892e+01 -1.72910363e+01 | 1.11397137e+02 1.05936892e+01 -1.72910363e+01 5 -1.46903426e+02 6.25563390e+01 9.14906057e+00 | -1.46903426e+02 6.25563390e+01 9.14906057e+00 6 3.43704269e+01 -8.26652889e+01 -8.25844096e+00 | 3.43704269e+01 -8.26652889e+01 -8.25844096e+00 7 -4.42723215e+00 -1.54731077e+00 1.94821778e+01 | -4.42723215e+00 -1.54731077e+00 1.94821778e+01 8 6.81312964e+01 -2.69497479e+00 -7.12958234e+00 | 6.81312964e+01 -2.69497479e+00 -7.12958234e+00 9 -7.57997892e+01 2.38299797e+01 6.78109513e+00 | -7.57997892e+01 2.38299797e+01 6.78109513e+00 10 -1.96346408e+02 -2.87421151e+02 -2.97227188e+02 | -1.96346408e+02 -2.87421151e+02 -2.97227188e+02 11 -5.16716213e+00 2.85740836e-01 1.32221546e+00 | -5.16716213e+00 2.85740836e-01 1.32221546e+00 12 3.01973503e+01 2.64779383e+01 8.52865380e-01 | 3.01973503e+01 2.64779383e+01 8.52865380e-01 13 -3.89360405e+01 -3.26742439e+00 1.84877153e+00 | -3.89360405e+01 -3.26742439e+00 1.84877153e+00 14 -4.28567052e+01 2.21879628e+02 -4.77768061e+01 | -4.28567052e+01 2.21879628e+02 -4.77768061e+01 15 -2.24450913e-01 5.45949361e-01 -2.59243030e+00 | -2.24450913e-01 5.45949361e-01 -2.59243030e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy (Configuration in file "config-Dy.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.42320192e-01 7.82419795e-01 5.73672545e-01 5.22086590e-01 -6.03542790e-01 6.02628985e-01 8.17744775e-01 1.53477572e-01 -5.54741488e-01 Translation vector = 1.64278192e+00 -1.11771698e+00 -2.43342983e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 2344.9089770161636 V(Q*r_1,...,Q*r_N) = 2344.9089770161636 V(r_1,...,r_N) = 2344.9089770161563 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.34798978e+02 -2.48194164e+01 -1.70299464e+02 | -5.34798978e+02 -2.48194164e+01 -1.70299464e+02 1 -1.41647329e+02 1.16680511e+03 -1.98946181e+02 | -1.41647329e+02 1.16680511e+03 -1.98946181e+02 2 -5.44255640e+02 1.18165695e+02 2.73948267e+02 | -5.44255640e+02 1.18165695e+02 2.73948267e+02 3 7.21741893e+01 5.92910591e+02 2.61601103e+02 | 7.21741893e+01 5.92910591e+02 2.61601103e+02 4 -6.24519111e+01 -1.20336656e+03 -1.68310889e+02 | -6.24519111e+01 -1.20336656e+03 -1.68310889e+02 5 5.00041832e+02 -8.20154443e+02 -1.83337374e+02 | 5.00041832e+02 -8.20154443e+02 -1.83337374e+02 6 -2.86743064e+02 -6.64897974e+02 1.02757707e+03 | -2.86743064e+02 -6.64897974e+02 1.02757707e+03 7 4.48709736e+02 -1.80355152e+02 8.23853091e+02 | 4.48709736e+02 -1.80355152e+02 8.23853091e+02 8 -1.67931055e+03 -2.78260831e+02 -3.94696745e+02 | -1.67931055e+03 -2.78260831e+02 -3.94696745e+02 9 1.77048186e+03 4.46591944e+02 -1.71632387e+02 | 1.77048186e+03 4.46591944e+02 -1.71632387e+02 10 -1.04992063e+03 -4.45019810e+00 5.90201503e+00 | -1.04992063e+03 -4.45019810e+00 5.90201503e+00 11 8.71875010e+02 3.86811807e+02 3.04866866e+02 | 8.71875010e+02 3.86811807e+02 3.04866866e+02 12 4.28561271e+02 -2.37579399e+02 -8.39192358e+02 | 4.28561271e+02 -2.37579399e+02 -8.39192358e+02 13 1.59901137e+02 -1.63595571e+02 -5.22800266e+02 | 1.59901137e+02 -1.63595571e+02 -5.22800266e+02 14 -5.91927122e+02 5.27077371e+02 -4.33300906e+02 | -5.91927122e+02 5.27077371e+02 -4.33300906e+02 15 6.39310190e+02 3.39117022e+02 3.84768162e+02 | 6.39310190e+02 3.39117022e+02 3.84768162e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er (Configuration in file "config-Er.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.15772720e-01 3.14765775e-01 -4.85218896e-01 5.77342318e-01 -4.93226987e-01 6.50694235e-01 -3.45067789e-02 -8.10956008e-01 -5.84088723e-01 Translation vector = -6.39915294e-01 7.75322486e-01 2.97640519e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 3023.4877690243 V(Q*r_1,...,Q*r_N) = 3023.4877690243043 V(r_1,...,r_N) = 3023.487769024309 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.14342935e+02 -4.00304683e+02 5.86198536e+02 | -1.14342935e+02 -4.00304683e+02 5.86198536e+02 1 -4.25107447e+02 6.14558819e+02 5.61811499e+02 | -4.25107447e+02 6.14558819e+02 5.61811499e+02 2 -2.72127071e+02 -8.04325737e+02 1.75681141e+03 | -2.72127071e+02 -8.04325737e+02 1.75681141e+03 3 5.56854159e+02 1.05961145e+03 -1.36011504e+03 | 5.56854159e+02 1.05961145e+03 -1.36011504e+03 4 -2.43554000e+01 -2.06062342e+02 2.70536840e+01 | -2.43554000e+01 -2.06062342e+02 2.70536840e+01 5 4.96684857e+01 -1.10709068e+03 -5.29073615e+02 | 4.96684857e+01 -1.10709068e+03 -5.29073615e+02 6 1.41965238e+03 -6.09834981e+02 1.22696454e+02 | 1.41965238e+03 -6.09834981e+02 1.22696454e+02 7 5.45516624e+02 1.41486279e+02 -1.11015451e+02 | 5.45516624e+02 1.41486279e+02 -1.11015451e+02 8 -5.56973205e+02 1.97327827e+02 1.92769944e+02 | -5.56973205e+02 1.97327827e+02 1.92769944e+02 9 -2.62445644e+03 1.14601651e+03 2.82585086e+01 | -2.62445644e+03 1.14601651e+03 2.82585086e+01 10 1.22432836e+02 2.42824584e+02 8.10001112e+02 | 1.22432836e+02 2.42824584e+02 8.10001112e+02 11 2.99502948e+02 1.29713813e+03 1.42447444e+02 | 2.99502948e+02 1.29713813e+03 1.42447444e+02 12 -1.07946039e+03 -6.58408538e+02 -7.64762771e+02 | -1.07946039e+03 -6.58408538e+02 -7.64762771e+02 13 -4.18751843e+02 -3.07910465e+02 -9.82187514e+02 | -4.18751843e+02 -3.07910465e+02 -9.82187514e+02 14 2.09311102e+03 -1.01689326e+03 1.15260928e+02 | 2.09311102e+03 -1.01689326e+03 1.15260928e+02 15 4.28836281e+02 4.11867087e+02 -5.96155125e+02 | 4.28836281e+02 4.11867087e+02 -5.96155125e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es (Configuration in file "config-Es.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 9.47039181e-02 -1.84099143e-01 9.78334643e-01 8.36761836e-01 5.47126618e-01 2.19566152e-02 -5.39315118e-01 8.16553715e-01 2.05862172e-01 Translation vector = -2.16775165e+00 -2.24445876e+00 -3.64502444e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 469.7426545724012 V(Q*r_1,...,Q*r_N) = 469.7426545724012 V(r_1,...,r_N) = 469.7426545724024 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.95025150e+01 -1.97446532e+02 -2.12567611e+01 | -9.95025150e+01 -1.97446532e+02 -2.12567611e+01 1 9.76164870e+01 1.36167542e+02 1.63943547e+02 | 9.76164870e+01 1.36167542e+02 1.63943547e+02 2 -7.28057905e+01 1.63652157e+01 -1.40844054e+02 | -7.28057905e+01 1.63652157e+01 -1.40844054e+02 3 7.63649629e+01 6.28709160e+01 -1.51033668e+02 | 7.63649629e+01 6.28709160e+01 -1.51033668e+02 4 -2.44130569e+02 -2.56875118e+02 -6.46802640e+01 | -2.44130569e+02 -2.56875118e+02 -6.46802640e+01 5 6.82685783e+01 3.72729996e+02 1.11838618e+02 | 6.82685783e+01 3.72729996e+02 1.11838618e+02 6 -3.90614567e+02 -4.56157909e+02 -1.39477111e+02 | -3.90614567e+02 -4.56157909e+02 -1.39477111e+02 7 1.63749938e+02 5.23218086e+02 2.63668175e+02 | 1.63749938e+02 5.23218086e+02 2.63668175e+02 8 -2.26261975e+01 -9.57322289e+01 -3.02963765e+01 | -2.26261975e+01 -9.57322289e+01 -3.02963765e+01 9 1.60018068e+02 8.28761383e+01 -1.13025156e+02 | 1.60018068e+02 8.28761383e+01 -1.13025156e+02 10 7.58552528e+01 -1.07393659e+01 -8.25548225e+01 | 7.58552528e+01 -1.07393659e+01 -8.25548225e+01 11 7.45524884e+01 2.36197700e+01 -2.46400348e+01 | 7.45524884e+01 2.36197700e+01 -2.46400348e+01 12 -1.14330515e+02 -3.78081597e+02 1.13103628e+02 | -1.14330515e+02 -3.78081597e+02 1.13103628e+02 13 1.48765240e+02 2.27396668e+02 8.91947820e+01 | 1.48765240e+02 2.27396668e+02 8.91947820e+01 14 -6.33461762e+01 -2.19788932e+02 -7.06739388e+01 | -6.33461762e+01 -2.19788932e+02 -7.06739388e+01 15 1.42165315e+02 1.69577350e+02 9.67334366e+01 | 1.42165315e+02 1.69577350e+02 9.67334366e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu (Configuration in file "config-Eu.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.13948571e-01 -7.29678880e-02 -5.76336197e-01 -4.71687401e-01 4.96105501e-01 -7.28965244e-01 3.39114612e-01 8.65190742e-01 3.69386330e-01 Translation vector = -1.23106419e+00 3.99721130e-01 2.86257024e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 4067.1725960919935 V(Q*r_1,...,Q*r_N) = 4067.1725960919935 V(r_1,...,r_N) = 4067.172596092 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.97662947e+02 5.47371481e+02 -1.12866450e+03 | -2.97662947e+02 5.47371481e+02 -1.12866450e+03 1 -6.95684527e+02 2.89645552e+01 1.38109733e+03 | -6.95684527e+02 2.89645552e+01 1.38109733e+03 2 1.37417788e+03 -1.38320453e+00 -8.53698323e+02 | 1.37417788e+03 -1.38320453e+00 -8.53698323e+02 3 5.46117838e+02 -8.74209336e+01 1.33971575e+02 | 5.46117838e+02 -8.74209336e+01 1.33971575e+02 4 -3.63024718e+02 6.71930869e+02 -6.69436717e+02 | -3.63024718e+02 6.71930869e+02 -6.69436717e+02 5 -3.13419878e+03 1.49807929e+02 3.21211286e+03 | -3.13419878e+03 1.49807929e+02 3.21211286e+03 6 3.44494173e+03 -2.09256550e+02 -2.57118540e+03 | 3.44494173e+03 -2.09256550e+02 -2.57118540e+03 7 3.10032372e+02 -1.15388861e+01 3.16761529e+02 | 3.10032372e+02 -1.15388861e+01 3.16761529e+02 8 -5.04872962e+02 1.77957368e+02 -1.36013698e+03 | -5.04872962e+02 1.77957368e+02 -1.36013698e+03 9 3.79324113e+02 -5.85617089e+03 1.19879840e+03 | 3.79324113e+02 -5.85617089e+03 1.19879840e+03 10 2.28215911e+02 -8.38416934e+02 -5.70610474e+02 | 2.28215911e+02 -8.38416934e+02 -5.70610474e+02 11 1.44519577e+02 -2.60689873e+03 -9.13308293e+01 | 1.44519577e+02 -2.60689873e+03 -9.13308293e+01 12 -1.19622777e+03 5.65812549e+03 3.67096488e+02 | -1.19622777e+03 5.65812549e+03 3.67096488e+02 13 -6.48071360e+01 -1.15711920e+01 2.13960253e+02 | -6.48071360e+01 -1.15711920e+01 2.13960253e+02 14 -1.60691209e+02 2.51068227e+03 -1.58980472e+01 | -1.60691209e+02 2.51068227e+03 -1.58980472e+01 15 -1.01593671e+01 -1.22182647e+02 4.37162845e+02 | -1.01593671e+01 -1.22182647e+02 4.37162845e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F (Configuration in file "config-F.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.46175639e-01 -5.07308281e-01 -1.63171985e-01 -4.05641651e-01 -4.14588967e-01 -8.14598576e-01 3.45603298e-01 7.55482824e-01 -5.56600452e-01 Translation vector = 1.71294325e+00 4.30914531e-01 2.59802665e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -1.050216894273581 V(Q*r_1,...,Q*r_N) = -1.0502168942735817 V(r_1,...,r_N) = -1.0502168942735826 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.50964542e-02 -7.70083910e-02 2.16882264e-02 | 1.50964542e-02 -7.70083910e-02 2.16882264e-02 1 8.76328951e-02 -2.22518143e-01 6.65436544e-02 | 8.76328951e-02 -2.22518143e-01 6.65436544e-02 2 -1.16655580e-01 -1.13251151e-01 -7.03825989e-03 | -1.16655580e-01 -1.13251151e-01 -7.03825989e-03 3 -1.93318979e-01 1.05198631e-02 -3.55048246e-02 | -1.93318979e-01 1.05198631e-02 -3.55048246e-02 4 6.65923552e-02 -6.78524687e-02 -4.01414959e-02 | 6.65923552e-02 -6.78524687e-02 -4.01414959e-02 5 2.07174998e-01 -4.47968668e-02 -1.60301969e-01 | 2.07174998e-01 -4.47968668e-02 -1.60301969e-01 6 -4.49618610e-02 -1.68551294e-01 -1.75779646e-01 | -4.49618610e-02 -1.68551294e-01 -1.75779646e-01 7 -6.65618483e-02 9.14096280e-02 -1.89030924e-01 | -6.65618483e-02 9.14096280e-02 -1.89030924e-01 8 3.88087417e-02 -4.10457736e-02 1.05067786e-01 | 3.88087417e-02 -4.10457736e-02 1.05067786e-01 9 5.11804616e-02 1.13234239e-01 1.93991728e-01 | 5.11804616e-02 1.13234239e-01 1.93991728e-01 10 -1.72382501e-01 4.13313152e-02 1.87725790e-01 | -1.72382501e-01 4.13313152e-02 1.87725790e-01 11 -7.39540945e-02 1.00741636e-01 6.36586089e-02 | -7.39540945e-02 1.00741636e-01 6.36586089e-02 12 1.54869315e-01 -2.53238908e-02 3.25082567e-02 | 1.54869315e-01 -2.53238908e-02 3.25082567e-02 13 7.54155841e-02 6.14445715e-02 1.18332656e-03 | 7.54155841e-02 6.14445715e-02 1.18332656e-03 14 -2.60890210e-02 2.60326332e-01 -3.16365641e-02 | -2.60890210e-02 2.60326332e-01 -3.16365641e-02 15 -2.84692085e-03 8.13403932e-02 -3.29336941e-02 | -2.84692085e-03 8.13403932e-02 -3.29336941e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe (Configuration in file "config-Fe.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -7.89377777e-01 -9.83759692e-03 6.13828923e-01 4.94471532e-01 5.82400191e-01 6.45219282e-01 -3.63841489e-01 8.12842690e-01 -4.54869357e-01 Translation vector = -3.07326610e+00 -5.68032145e-01 -3.19342106e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -35.56583460023057 V(Q*r_1,...,Q*r_N) = -35.565834600230545 V(r_1,...,r_N) = -35.56583460023038 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.08254625e+00 -1.51471970e+01 3.28019462e+00 | 1.08254625e+00 -1.51471970e+01 3.28019462e+00 1 -6.22744819e+00 2.19706732e+01 3.22145739e+00 | -6.22744819e+00 2.19706732e+01 3.22145739e+00 2 -2.01942578e+00 4.25475603e-01 -4.07753689e-01 | -2.01942578e+00 4.25475603e-01 -4.07753689e-01 3 -4.31317669e+01 1.67476044e+01 3.39510885e+01 | -4.31317669e+01 1.67476044e+01 3.39510885e+01 4 -4.73855891e+00 -2.94438008e+00 2.79345491e+00 | -4.73855891e+00 -2.94438008e+00 2.79345491e+00 5 -2.98188478e+00 -6.16272455e+00 2.18035226e+01 | -2.98188478e+00 -6.16272455e+00 2.18035226e+01 6 8.97855666e-01 1.34118380e+00 -1.46701089e+00 | 8.97855666e-01 1.34118380e+00 -1.46701089e+00 7 1.08177279e+00 -2.01268120e+00 -4.54064086e-01 | 1.08177279e+00 -2.01268120e+00 -4.54064086e-01 8 1.26934964e+01 -3.29564118e+01 -6.13167117e+00 | 1.26934964e+01 -3.29564118e+01 -6.13167117e+00 9 -2.65203582e+00 3.35941773e+01 -9.06452299e+00 | -2.65203582e+00 3.35941773e+01 -9.06452299e+00 10 4.45833200e+01 -1.90151610e+01 -3.03464974e+01 | 4.45833200e+01 -1.90151610e+01 -3.03464974e+01 11 1.79175048e+00 2.06387558e+00 6.98056182e-01 | 1.79175048e+00 2.06387558e+00 6.98056182e-01 12 6.14436234e+00 -2.09867164e-01 3.12027191e+00 | 6.14436234e+00 -2.09867164e-01 3.12027191e+00 13 8.81555419e+00 4.20993638e+00 5.18339335e+00 | 8.81555419e+00 4.20993638e+00 5.18339335e+00 14 -1.40506332e+01 -3.75803680e+00 -2.48764379e+01 | -1.40506332e+01 -3.75803680e+00 -2.48764379e+01 15 -1.28890453e+00 1.85353327e+00 -1.30348125e+00 | -1.28890453e+00 1.85353327e+00 -1.30348125e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl (Configuration in file "config-Fl.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -3.79218449e-01 3.89893152e-01 8.39152369e-01 -8.42002636e-01 -5.21466267e-01 -1.38219007e-01 3.83699009e-01 -7.58983704e-01 5.26040690e-01 Translation vector = 4.67813863e-01 -2.32523636e+00 2.06010448e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 2.7440789353962556 V(Q*r_1,...,Q*r_N) = 2.744078935396387 V(r_1,...,r_N) = 2.744078935396633 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.82101374e+00 1.76771398e+00 -7.58418614e-01 | -1.82101374e+00 1.76771398e+00 -7.58418614e-01 1 -5.00364080e+01 -7.16576106e+00 4.11637588e+00 | -5.00364080e+01 -7.16576106e+00 4.11637588e+00 2 -1.24310006e+01 2.38308493e+01 -1.64121804e+00 | -1.24310006e+01 2.38308493e+01 -1.64121804e+00 3 6.06418323e+00 -3.58468465e+01 1.18420927e+01 | 6.06418323e+00 -3.58468465e+01 1.18420927e+01 4 -1.51239357e+01 2.86348549e+01 -6.83437127e+00 | -1.51239357e+01 2.86348549e+01 -6.83437127e+00 5 1.59894325e+01 -3.07166599e+01 -7.21453199e+00 | 1.59894325e+01 -3.07166599e+01 -7.21453199e+00 6 -1.96107264e+00 1.95094091e+00 -1.62998411e+01 | -1.96107264e+00 1.95094091e+00 -1.62998411e+01 7 -1.91400006e+01 -3.03478184e+01 -1.86495109e+01 | -1.91400006e+01 -3.03478184e+01 -1.86495109e+01 8 -1.22031356e+01 2.32930127e+01 7.90529001e-01 | -1.22031356e+01 2.32930127e+01 7.90529001e-01 9 2.48651841e+01 -1.88549548e+01 2.88891066e+00 | 2.48651841e+01 -1.88549548e+01 2.88891066e+00 10 -2.68080280e+01 3.08043558e+01 2.02544260e+01 | -2.68080280e+01 3.08043558e+01 2.02544260e+01 11 2.36290683e+01 -3.07288727e+01 9.30561790e+00 | 2.36290683e+01 -3.07288727e+01 9.30561790e+00 12 4.66441982e+01 2.24093790e+01 -2.18394592e+01 | 4.66441982e+01 2.24093790e+01 -2.18394592e+01 13 9.51961416e+00 3.66486840e-02 -1.49028427e+00 | 9.51961416e+00 3.66486840e-02 -1.49028427e+00 14 6.76291024e+00 2.81835859e+01 2.33577812e+01 | 6.76291024e+00 2.81835859e+01 2.33577812e+01 15 6.05000441e+00 -7.25042778e+00 2.17190198e+00 | 6.05000441e+00 -7.25042778e+00 2.17190198e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm (Configuration in file "config-Fm.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -5.62768391e-01 -2.03858563e-01 -8.01082657e-01 4.28944678e-01 7.56401010e-01 -4.93825856e-01 7.06610360e-01 -6.21529725e-01 -3.38234534e-01 Translation vector = 2.62729508e+00 -1.69050402e+00 -3.30334877e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 844.849845091637 V(Q*r_1,...,Q*r_N) = 844.8498450916371 V(r_1,...,r_N) = 844.8498450916379 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.32699860e+02 -1.71482505e+02 1.43425278e+02 | 5.32699860e+02 -1.71482505e+02 1.43425278e+02 1 -5.29329906e+02 2.05644963e+01 -9.18709550e+01 | -5.29329906e+02 2.05644963e+01 -9.18709550e+01 2 3.85491749e+02 -2.49080307e+01 1.40619209e+02 | 3.85491749e+02 -2.49080307e+01 1.40619209e+02 3 -4.26319021e+02 1.06035952e+03 3.13860124e+02 | -4.26319021e+02 1.06035952e+03 3.13860124e+02 4 1.17660897e+02 1.07498207e+02 -1.17138378e+02 | 1.17660897e+02 1.07498207e+02 -1.17138378e+02 5 1.19897677e+02 1.33644937e+02 -2.25325428e+02 | 1.19897677e+02 1.33644937e+02 -2.25325428e+02 6 4.37577275e+02 -1.06742926e+01 1.48532427e+02 | 4.37577275e+02 -1.06742926e+01 1.48532427e+02 7 -3.07781676e+02 5.36376334e+02 7.14117669e+01 | -3.07781676e+02 5.36376334e+02 7.14117669e+01 8 4.21250436e+02 -2.82897945e+02 5.72199775e+01 | 4.21250436e+02 -2.82897945e+02 5.72199775e+01 9 -4.66403524e+02 1.92309601e+02 -8.92161177e+01 | -4.66403524e+02 1.92309601e+02 -8.92161177e+01 10 7.06703781e+01 -1.08252736e+03 -1.52594390e+02 | 7.06703781e+01 -1.08252736e+03 -1.52594390e+02 11 -1.09305192e+02 -4.21794735e+01 2.84858168e+01 | -1.09305192e+02 -4.21794735e+01 2.84858168e+01 12 3.05990968e+02 -2.04683970e+02 -5.71623054e+01 | 3.05990968e+02 -2.04683970e+02 -5.71623054e+01 13 -3.15245237e+02 1.58592318e+02 -5.03124724e+01 | -3.15245237e+02 1.58592318e+02 -5.03124724e+01 14 -3.33756841e+01 -4.49143148e+02 -7.28017474e+01 | -3.33756841e+01 -4.49143148e+02 -7.28017474e+01 15 -2.03479000e+02 5.91513109e+01 -4.71328045e+01 | -2.03479000e+02 5.91513109e+01 -4.71328045e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr (Configuration in file "config-Fr.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 3.98790709e-01 -6.95691993e-01 -5.97476880e-01 -1.20607445e-01 6.06078407e-01 -7.86207866e-01 9.09076353e-01 3.85592552e-01 1.57792803e-01 Translation vector = -2.69698805e+00 -1.59736347e+00 -2.10451422e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 84934.19886833554 V(Q*r_1,...,Q*r_N) = 84934.19886833554 V(r_1,...,r_N) = 84934.19886833524 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.36490296e+04 5.94403117e+03 -3.26483582e+04 | 2.36490296e+04 5.94403117e+03 -3.26483582e+04 1 -1.07099853e+04 5.98976131e+03 2.22455460e+04 | -1.07099853e+04 5.98976131e+03 2.22455460e+04 2 6.80108126e+03 6.54740577e+02 -7.90920101e+02 | 6.80108126e+03 6.54740577e+02 -7.90920101e+02 3 3.10511529e+04 -3.49797411e+03 7.65703039e+03 | 3.10511529e+04 -3.49797411e+03 7.65703039e+03 4 -7.21367307e+03 1.24996516e+04 -4.51803623e+03 | -7.21367307e+03 1.24996516e+04 -4.51803623e+03 5 -7.15439674e+03 9.52105757e+03 3.78549764e+03 | -7.15439674e+03 9.52105757e+03 3.78549764e+03 6 9.42664021e+03 3.73347649e+04 2.72922562e+04 | 9.42664021e+03 3.73347649e+04 2.72922562e+04 7 -4.81708477e+03 2.89591689e+04 2.88954750e+04 | -4.81708477e+03 2.89591689e+04 2.88954750e+04 8 5.53076581e+03 -2.91689364e+04 -5.73777295e+04 | 5.53076581e+03 -2.91689364e+04 -5.73777295e+04 9 -4.43005313e+04 -2.06978236e+04 1.15924269e+04 | -4.43005313e+04 -2.06978236e+04 1.15924269e+04 10 3.90529588e+04 -1.61051564e+04 8.57678970e+03 | 3.90529588e+04 -1.61051564e+04 8.57678970e+03 11 -2.77195605e+03 -1.02442603e+04 1.09933793e+04 | -2.77195605e+03 -1.02442603e+04 1.09933793e+04 12 5.24483734e+03 5.00762951e+03 -3.97093276e+04 | 5.24483734e+03 5.00762951e+03 -3.97093276e+04 13 -1.96323914e+04 -8.54255968e+03 3.12436370e+04 | -1.96323914e+04 -8.54255968e+03 3.12436370e+04 14 -2.10182778e+04 -1.58897159e+04 -2.19058983e+04 | -2.10182778e+04 -1.58897159e+04 -2.19058983e+04 15 -3.13816943e+03 -1.76437921e+03 4.66823170e+03 | -3.13816943e+03 -1.76437921e+03 4.66823170e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga (Configuration in file "config-Ga.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -8.14656084e-01 -5.43688894e-01 2.01836199e-01 1.66899659e-01 -5.53093314e-01 -8.16230537e-01 5.55409730e-01 -6.31260780e-01 5.41322324e-01 Translation vector = -4.36130799e-01 -2.68472264e+00 1.57215097e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -35.2747732832706 V(Q*r_1,...,Q*r_N) = -35.2747732832706 V(r_1,...,r_N) = -35.274773283270605 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65450086e+00 -2.08173494e+00 6.12064484e-01 | -1.65450086e+00 -2.08173494e+00 6.12064484e-01 1 1.74664430e-01 -1.77985925e+00 2.49319205e+00 | 1.74664430e-01 -1.77985925e+00 2.49319205e+00 2 2.48421454e-01 -3.31175855e+00 -6.24015994e-01 | 2.48421454e-01 -3.31175855e+00 -6.24015994e-01 3 2.46105145e+00 -1.95491701e+00 -1.57543470e+00 | 2.46105145e+00 -1.95491701e+00 -1.57543470e+00 4 -7.34341838e-01 -3.75614690e-01 1.90600737e+00 | -7.34341838e-01 -3.75614690e-01 1.90600737e+00 5 3.02926028e+00 -5.32500744e+00 -3.53679993e+00 | 3.02926028e+00 -5.32500744e+00 -3.53679993e+00 6 -1.27074211e+00 4.37671528e+00 3.29536069e+00 | -1.27074211e+00 4.37671528e+00 3.29536069e+00 7 3.52055872e+00 9.09813512e-02 6.91882009e-01 | 3.52055872e+00 9.09813512e-02 6.91882009e-01 8 -3.23940789e+00 1.61926927e-01 -6.82265933e-01 | -3.23940789e+00 1.61926927e-01 -6.82265933e-01 9 -1.76429942e+00 2.39889202e+00 -8.61121244e-01 | -1.76429942e+00 2.39889202e+00 -8.61121244e-01 10 -1.44988856e+00 -1.15905686e+00 -3.15522662e+00 | -1.44988856e+00 -1.15905686e+00 -3.15522662e+00 11 7.23724667e-01 1.05969975e+00 -2.75344348e+00 | 7.23724667e-01 1.05969975e+00 -2.75344348e+00 12 9.76999068e+00 1.39409586e+01 -4.57116734e+00 | 9.76999068e+00 1.39409586e+01 -4.57116734e+00 13 -1.20964062e+01 -8.57466062e+00 5.56101400e+00 | -1.20964062e+01 -8.57466062e+00 5.56101400e+00 14 8.78737964e-01 7.82475577e-01 3.94866489e+00 | 8.78737964e-01 7.82475577e-01 3.94866489e+00 15 1.40317721e+00 1.75095980e+00 -7.48710257e-01 | 1.40317721e+00 1.75095980e+00 -7.48710257e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd (Configuration in file "config-Gd.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.43727244e-01 -4.89584972e-01 -8.37199848e-01 -9.69146650e-01 -9.02218666e-02 -2.29379129e-01 3.67668415e-02 8.67275372e-01 -4.96469162e-01 Translation vector = -1.58086730e+00 9.20699883e-01 -2.55397234e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 24502.915569424335 V(Q*r_1,...,Q*r_N) = 24502.915569424164 V(r_1,...,r_N) = 24502.915569424225 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.21727951e+03 6.49981372e+03 -1.28924384e+03 | 4.21727951e+03 6.49981372e+03 -1.28924384e+03 1 -1.65326835e+04 6.66049453e+02 1.52879275e+03 | -1.65326835e+04 6.66049453e+02 1.52879275e+03 2 1.36980021e+04 -1.56608285e+03 -6.46333656e+03 | 1.36980021e+04 -1.56608285e+03 -6.46333656e+03 3 -1.18830476e+03 -5.19673145e+03 2.64533970e+02 | -1.18830476e+03 -5.19673145e+03 2.64533970e+02 4 5.25865961e+02 2.27168032e+03 1.25431572e+03 | 5.25865961e+02 2.27168032e+03 1.25431572e+03 5 -7.85292578e+01 -9.50900438e+02 2.26594133e+03 | -7.85292578e+01 -9.50900438e+02 2.26594133e+03 6 2.89261460e+03 -1.51175820e+03 7.18022742e+03 | 2.89261460e+03 -1.51175820e+03 7.18022742e+03 7 2.87597898e+02 -3.96091775e+02 5.52626961e+02 | 2.87597898e+02 -3.96091775e+02 5.52626961e+02 8 -9.74045450e+02 1.41988846e+03 -2.05841521e+03 | -9.74045450e+02 1.41988846e+03 -2.05841521e+03 9 -2.58587351e+04 1.02010380e+04 9.44893408e+02 | -2.58587351e+04 1.02010380e+04 9.44893408e+02 10 2.62604911e+04 -8.99943941e+03 -3.56203521e+03 | 2.62604911e+04 -8.99943941e+03 -3.56203521e+03 11 -1.01984947e+03 -5.41527306e+03 -2.94649320e+03 | -1.01984947e+03 -5.41527306e+03 -2.94649320e+03 12 1.01077857e+03 3.60694580e+03 -2.14160766e+03 | 1.01077857e+03 3.60694580e+03 -2.14160766e+03 13 -5.26645926e+03 -3.38314421e+02 1.71640734e+03 | -5.26645926e+03 -3.38314421e+02 1.71640734e+03 14 3.39727661e+04 3.65782109e+04 -1.14670742e+04 | 3.39727661e+04 3.65782109e+04 -1.14670742e+04 15 -3.19467889e+04 -3.68690350e+04 1.42204670e+04 | -3.19467889e+04 -3.68690350e+04 1.42204670e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge (Configuration in file "config-Ge.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -3.51907325e-01 7.49013378e-01 -5.61373489e-01 8.66342051e-01 4.87712299e-01 1.07648338e-01 3.54418800e-01 -4.48459221e-01 -8.20531317e-01 Translation vector = 1.43145356e+00 -2.05096852e+00 -1.90107160e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -77.07046139420102 V(Q*r_1,...,Q*r_N) = -77.07046139420098 V(r_1,...,r_N) = -77.07046139420099 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23984204e-01 5.92426175e+00 -2.81782198e+00 | -1.23984204e-01 5.92426175e+00 -2.81782198e+00 1 9.76811144e+00 1.78275812e+00 -2.48410014e+01 | 9.76811144e+00 1.78275812e+00 -2.48410014e+01 2 -9.58098177e+00 1.75082235e+00 1.56410312e+01 | -9.58098177e+00 1.75082235e+00 1.56410312e+01 3 -3.43722186e+00 2.69441031e+00 2.17791492e+01 | -3.43722186e+00 2.69441031e+00 2.17791492e+01 4 -5.92461234e+00 1.86251323e+00 -8.33950045e-02 | -5.92461234e+00 1.86251323e+00 -8.33950045e-02 5 -8.11083362e+00 -1.11653346e+00 1.93169527e+00 | -8.11083362e+00 -1.11653346e+00 1.93169527e+00 6 -4.31316636e+00 -4.95033556e+00 -3.65185541e+00 | -4.31316636e+00 -4.95033556e+00 -3.65185541e+00 7 -4.71349710e+00 -3.53055639e+00 -3.51215351e+00 | -4.71349710e+00 -3.53055639e+00 -3.51215351e+00 8 2.16446078e+00 5.15871189e+00 2.51972804e+00 | 2.16446078e+00 5.15871189e+00 2.51972804e+00 9 5.06360215e+00 4.02142788e+00 5.00983118e+00 | 5.06360215e+00 4.02142788e+00 5.00983118e+00 10 9.12805375e+00 2.64358270e+00 -1.77901683e+00 | 9.12805375e+00 2.64358270e+00 -1.77901683e+00 11 -3.18805381e+00 -9.87800764e-01 6.02128095e-01 | -3.18805381e+00 -9.87800764e-01 6.02128095e-01 12 -3.64631235e+00 3.44139466e+00 5.33183898e+00 | -3.64631235e+00 3.44139466e+00 5.33183898e+00 13 -1.54465714e+00 1.21954765e+00 5.81178077e+00 | -1.54465714e+00 1.21954765e+00 5.81178077e+00 14 1.83937958e+01 -1.40782790e+01 -2.61483737e+01 | 1.83937958e+01 -1.40782790e+01 -2.61483737e+01 15 6.52966440e-02 -5.83592533e+00 4.20643510e+00 | 6.52966440e-02 -5.83592533e+00 4.20643510e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -5.68734695e-01 3.65939108e-01 7.36633841e-01 -4.15238603e-02 -9.07212452e-01 4.18618366e-01 8.21472225e-01 2.07494908e-01 5.31158401e-01 Translation vector = 2.19360499e+00 -4.47811601e-01 -2.20389798e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -4.041859265622852 V(Q*r_1,...,Q*r_N) = -4.041859265622846 V(r_1,...,r_N) = -4.04185926562284 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.72316330e-01 -8.93457046e-01 4.16001408e-01 | 3.72316330e-01 -8.93457046e-01 4.16001408e-01 1 2.21069796e+00 -2.51935306e-01 -9.90391087e-02 | 2.21069796e+00 -2.51935306e-01 -9.90391087e-02 2 8.63590214e-01 -3.69997334e-01 7.18050453e-01 | 8.63590214e-01 -3.69997334e-01 7.18050453e-01 3 6.29518693e-02 -5.02425766e-01 -1.25689399e+00 | 6.29518693e-02 -5.02425766e-01 -1.25689399e+00 4 -1.56223151e-02 1.07813141e+00 5.72002762e-01 | -1.56223151e-02 1.07813141e+00 5.72002762e-01 5 -3.66026677e-02 4.24354266e-01 -3.73482110e-03 | -3.66026677e-02 4.24354266e-01 -3.73482110e-03 6 1.38198617e-01 1.07958226e+00 7.05950014e-01 | 1.38198617e-01 1.07958226e+00 7.05950014e-01 7 1.18379795e+00 8.13214802e-01 -3.50960845e-01 | 1.18379795e+00 8.13214802e-01 -3.50960845e-01 8 -1.22934419e-01 -1.03074895e+00 9.93669170e-01 | -1.22934419e-01 -1.03074895e+00 9.93669170e-01 9 -1.05210780e-01 -1.80457669e+00 -1.60803495e+00 | -1.05210780e-01 -1.80457669e+00 -1.60803495e+00 10 -1.06214568e-01 -5.89307792e-01 7.08303886e-02 | -1.06214568e-01 -5.89307792e-01 7.08303886e-02 11 1.77960453e-01 -8.02076515e-01 -9.68496846e-01 | 1.77960453e-01 -8.02076515e-01 -9.68496846e-01 12 -2.04060589e+00 1.38101444e+00 1.85481530e+00 | -2.04060589e+00 1.38101444e+00 1.85481530e+00 13 -1.34439858e+00 8.69892888e-01 -1.12978416e+00 | -1.34439858e+00 8.69892888e-01 -1.12978416e+00 14 4.48006986e-01 -1.10432476e+00 1.82992800e+00 | 4.48006986e-01 -1.10432476e+00 1.82992800e+00 15 -1.68593117e+00 1.70266009e+00 -1.74430277e+00 | -1.68593117e+00 1.70266009e+00 -1.74430277e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He (Configuration in file "config-He.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 9.25168834e-01 -3.17960283e-01 2.07277319e-01 -2.75810612e-01 -1.88019454e-01 9.42643724e-01 -2.60751097e-01 -9.29273879e-01 -2.61646560e-01 Translation vector = -7.04095526e-02 2.61978201e+00 -1.73245176e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 0.4255290536432628 V(Q*r_1,...,Q*r_N) = 0.42552905364326327 V(r_1,...,r_N) = 0.4255290536432622 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.59392900e+00 8.90333656e+00 -1.33750702e-01 | -6.59392900e+00 8.90333656e+00 -1.33750702e-01 1 -2.17731528e-01 3.07791710e-01 -5.58150697e-01 | -2.17731528e-01 3.07791710e-01 -5.58150697e-01 2 6.83024823e+00 -9.19222480e+00 6.96109561e-01 | 6.83024823e+00 -9.19222480e+00 6.96109561e-01 3 -5.43831493e-03 4.92016475e-03 -2.79187564e-05 | -5.43831493e-03 4.92016475e-03 -2.79187564e-05 4 -1.80429937e-02 -5.49032721e-03 -6.54127564e-03 | -1.80429937e-02 -5.49032721e-03 -6.54127564e-03 5 8.86414919e-03 8.46359009e-04 -2.15564645e-03 | 8.86414919e-03 8.46359009e-04 -2.15564645e-03 6 -2.07414990e-02 -1.66570926e-01 -1.88223110e-02 | -2.07414990e-02 -1.66570926e-01 -1.88223110e-02 7 2.17162427e-03 -1.64393796e-02 -1.52951242e-01 | 2.17162427e-03 -1.64393796e-02 -1.52951242e-01 8 5.69117571e-01 4.14087875e-02 3.67017713e+00 | 5.69117571e-01 4.14087875e-02 3.67017713e+00 9 -6.63282159e-04 -2.52421523e-03 -1.80545108e-03 | -6.63282159e-04 -2.52421523e-03 -1.80545108e-03 10 -7.79150583e-03 -6.30799274e-03 1.01718861e-02 | -7.79150583e-03 -6.30799274e-03 1.01718861e-02 11 4.19765116e-03 -1.20683680e-03 -1.16831018e-02 | 4.19765116e-03 -1.20683680e-03 -1.16831018e-02 12 -5.62294553e-01 -5.11815997e-02 -3.66912793e+00 | -5.62294553e-01 -5.11815997e-02 -3.66912793e+00 13 -1.61805865e-02 1.73131134e-02 4.35299783e-02 | -1.61805865e-02 1.73131134e-02 4.35299783e-02 14 1.06020309e-02 1.90424182e-01 1.74362033e-01 | 1.06020309e-02 1.90424182e-01 1.74362033e-01 15 1.76120095e-02 -2.40947965e-02 -3.93343041e-02 | 1.76120095e-02 -2.40947965e-02 -3.93343041e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf (Configuration in file "config-Hf.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -7.96498512e-01 1.89786630e-02 6.04342561e-01 -5.79393058e-01 -3.09768089e-01 -7.53888198e-01 1.72898251e-01 -9.50622712e-01 2.57725928e-01 Translation vector = -2.97906765e+00 9.41797257e-01 -3.28296007e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 8589.81705768518 V(Q*r_1,...,Q*r_N) = 8589.817057685192 V(r_1,...,r_N) = 8589.817057685163 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.09574001e+02 1.44835369e+03 4.78120317e+02 | 1.09574001e+02 1.44835369e+03 4.78120317e+02 1 -8.31288919e+03 -1.47777352e+02 1.50570831e+02 | -8.31288919e+03 -1.47777352e+02 1.50570831e+02 2 -5.42337211e+02 5.36579017e+01 1.81449362e+02 | -5.42337211e+02 5.36579017e+01 1.81449362e+02 3 -5.63112766e+03 -1.24136777e+02 -2.97067364e+03 | -5.63112766e+03 -1.24136777e+02 -2.97067364e+03 4 2.73225725e+02 1.63029610e+03 -1.72125111e+03 | 2.73225725e+02 1.63029610e+03 -1.72125111e+03 5 7.15601888e+03 -2.60860765e+03 -4.30965354e+03 | 7.15601888e+03 -2.60860765e+03 -4.30965354e+03 6 -6.78903517e+03 4.82207739e+03 4.05868771e+03 | -6.78903517e+03 4.82207739e+03 4.05868771e+03 7 -8.93729787e+02 -2.14490172e+03 -7.55857109e+02 | -8.93729787e+02 -2.14490172e+03 -7.55857109e+02 8 4.29434945e+03 1.07520532e+03 4.08841747e+03 | 4.29434945e+03 1.07520532e+03 4.08841747e+03 9 2.87313931e+02 -1.68190144e+03 1.33969530e+03 | 2.87313931e+02 -1.68190144e+03 1.33969530e+03 10 3.76167224e+03 1.58178558e+03 4.91145059e+03 | 3.76167224e+03 1.58178558e+03 4.91145059e+03 11 1.18917659e+01 -1.50541240e+03 5.25028855e+02 | 1.18917659e+01 -1.50541240e+03 5.25028855e+02 12 4.58001635e+03 1.76711816e+02 -3.65221910e+03 | 4.58001635e+03 1.76711816e+02 -3.65221910e+03 13 8.47496877e+02 -1.66635158e+03 -1.16038399e+03 | 8.47496877e+02 -1.66635158e+03 -1.16038399e+03 14 1.60648522e+03 5.53429497e+03 2.32433844e+02 | 1.60648522e+03 5.53429497e+03 2.32433844e+02 15 -7.58925416e+02 -6.44329386e+03 -1.39581579e+03 | -7.58925416e+02 -6.44329386e+03 -1.39581579e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg (Configuration in file "config-Hg.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.87029228e-01 -3.59512781e-01 -8.87899084e-01 -9.57919201e-01 -1.09892764e-01 -2.65168599e-01 -2.24218387e-03 9.26646719e-01 -3.75926631e-01 Translation vector = 3.97063625e-01 -2.49616786e+00 -1.86576818e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -1.7416642188388842 V(Q*r_1,...,Q*r_N) = -1.7416642188388833 V(r_1,...,r_N) = -1.7416642188388816 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.03882889e-01 2.27295617e-01 9.75691217e-03 | 2.03882889e-01 2.27295617e-01 9.75691217e-03 1 2.34132815e-01 1.19105087e-01 7.13685941e-01 | 2.34132815e-01 1.19105087e-01 7.13685941e-01 2 -1.08204055e-01 -9.58761740e-02 6.17346663e-02 | -1.08204055e-01 -9.58761740e-02 6.17346663e-02 3 6.14100064e-01 -4.45738149e-01 -4.41085475e-01 | 6.14100064e-01 -4.45738149e-01 -4.41085475e-01 4 2.92604955e-02 3.71972807e-03 -1.21352580e-01 | 2.92604955e-02 3.71972807e-03 -1.21352580e-01 5 1.45497365e-01 -3.99244987e-01 2.81230981e-01 | 1.45497365e-01 -3.99244987e-01 2.81230981e-01 6 2.38450222e-02 2.65880981e-01 2.26380097e-01 | 2.38450222e-02 2.65880981e-01 2.26380097e-01 7 -2.36456695e-02 1.01104436e-01 -1.17764987e-01 | -2.36456695e-02 1.01104436e-01 -1.17764987e-01 8 -2.52739919e-01 2.74360315e-01 -2.60296202e-01 | -2.52739919e-01 2.74360315e-01 -2.60296202e-01 9 -1.44741522e-01 6.84385849e-02 1.92595469e-01 | -1.44741522e-01 6.84385849e-02 1.92595469e-01 10 2.04274809e-01 -6.35582160e-01 -3.85521906e-01 | 2.04274809e-01 -6.35582160e-01 -3.85521906e-01 11 -2.65449034e-03 -2.09498687e-01 -2.05196840e-01 | -2.65449034e-03 -2.09498687e-01 -2.05196840e-01 12 -5.74411476e-02 4.66735026e-01 -4.51424025e-01 | -5.74411476e-02 4.66735026e-01 -4.51424025e-01 13 -1.03169723e-01 -2.66671746e-01 3.92865992e-02 | -1.03169723e-01 -2.66671746e-01 3.92865992e-02 14 -8.53658403e-01 4.29611701e-01 4.85714364e-01 | -8.53658403e-01 4.29611701e-01 4.85714364e-01 15 9.12614700e-02 9.63604258e-02 -2.77430137e-02 | 9.12614700e-02 9.63604258e-02 -2.77430137e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho (Configuration in file "config-Ho.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -4.30494991e-01 2.69191853e-01 8.61515995e-01 8.35261634e-01 -2.42924251e-01 4.93280661e-01 3.42070263e-01 9.31946111e-01 -1.20267954e-01 Translation vector = 2.83412838e+00 4.94725548e-01 -1.26196965e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 4914.700992816408 V(Q*r_1,...,Q*r_N) = 4914.700992816408 V(r_1,...,r_N) = 4914.7009928163925 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.65433882e+02 -1.41196663e+02 -5.19839060e+02 | -2.65433882e+02 -1.41196663e+02 -5.19839060e+02 1 -4.03552594e+03 2.75458739e+03 1.08824773e+02 | -4.03552594e+03 2.75458739e+03 1.08824773e+02 2 -2.02537001e+03 -2.27979830e+03 -1.34250896e+03 | -2.02537001e+03 -2.27979830e+03 -1.34250896e+03 3 -9.68002664e+02 1.67543308e+03 2.60561367e+03 | -9.68002664e+02 1.67543308e+03 2.60561367e+03 4 -4.03887642e+02 -1.36416293e+03 6.64975244e+02 | -4.03887642e+02 -1.36416293e+03 6.64975244e+02 5 5.39555524e+02 -3.67154792e+02 2.82266381e+02 | 5.39555524e+02 -3.67154792e+02 2.82266381e+02 6 -1.02674066e+03 -8.00446571e+02 -6.78938251e+02 | -1.02674066e+03 -8.00446571e+02 -6.78938251e+02 7 9.82024189e+01 1.04240660e+03 9.58430713e+02 | 9.82024189e+01 1.04240660e+03 9.58430713e+02 8 4.36925182e+02 -1.47874594e+02 -1.53119351e+03 | 4.36925182e+02 -1.47874594e+02 -1.53119351e+03 9 5.67656792e+02 2.03711175e+02 -1.25661628e+02 | 5.67656792e+02 2.03711175e+02 -1.25661628e+02 10 2.07195791e+03 9.78444542e+02 -1.84067183e+03 | 2.07195791e+03 9.78444542e+02 -1.84067183e+03 11 1.04196258e+02 6.26973256e+03 -2.17498168e+03 | 1.04196258e+02 6.26973256e+03 -2.17498168e+03 12 4.42499808e+03 -2.35105842e+03 8.02210743e+02 | 4.42499808e+03 -2.35105842e+03 8.02210743e+02 13 5.88399464e+02 -3.01578397e+02 1.42088288e+02 | 5.88399464e+02 -3.01578397e+02 1.42088288e+02 14 -4.60677943e+02 -5.69373001e+03 1.90751525e+03 | -4.60677943e+02 -5.69373001e+03 1.90751525e+03 15 3.53747116e+02 5.22685331e+02 7.41869865e+02 | 3.53747116e+02 5.22685331e+02 7.41869865e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs (Configuration in file "config-Hs.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 3.71050190e-01 8.48458130e-02 9.24728579e-01 6.84623636e-01 -6.97784106e-01 -2.10684167e-01 6.27385235e-01 7.11265442e-01 -3.17000375e-01 Translation vector = 2.83571271e+00 5.26475528e-01 -1.24545628e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -83.7333905913887 V(Q*r_1,...,Q*r_N) = -83.7333905913887 V(r_1,...,r_N) = -83.73339059138851 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.30545936e+00 -9.28916916e-01 7.76564487e+00 | 9.30545936e+00 -9.28916916e-01 7.76564487e+00 1 -8.22139352e+01 7.01951335e+01 -6.74107592e+01 | -8.22139352e+01 7.01951335e+01 -6.74107592e+01 2 3.47548521e+00 -1.02086577e+01 -2.60751071e+00 | 3.47548521e+00 -1.02086577e+01 -2.60751071e+00 3 -3.13615709e+01 5.88194700e+01 6.43172308e+01 | -3.13615709e+01 5.88194700e+01 6.43172308e+01 4 -1.39318051e+02 -6.99582815e-01 -7.78158345e+01 | -1.39318051e+02 -6.99582815e-01 -7.78158345e+01 5 6.89832728e+01 -4.76624724e+00 1.63517881e+02 | 6.89832728e+01 -4.76624724e+00 1.63517881e+02 6 -2.59244523e+01 8.90437739e+00 -3.16973175e+01 | -2.59244523e+01 8.90437739e+00 -3.16973175e+01 7 3.22412754e+01 -9.49329785e+00 1.48114477e+01 | 3.22412754e+01 -9.49329785e+00 1.48114477e+01 8 -6.02302031e+00 1.36790608e+00 8.70963035e+00 | -6.02302031e+00 1.36790608e+00 8.70963035e+00 9 -8.88342279e-01 -2.08091748e+01 -1.11550748e+00 | -8.88342279e-01 -2.08091748e+01 -1.11550748e+00 10 1.17530257e+01 1.23010724e+01 -6.57534863e+01 | 1.17530257e+01 1.23010724e+01 -6.57534863e+01 11 1.02341509e+02 8.79751934e+01 -2.94673624e+01 | 1.02341509e+02 8.79751934e+01 -2.94673624e+01 12 -1.18646629e+01 -4.15913812e+01 -1.34777523e+02 | -1.18646629e+01 -4.15913812e+01 -1.34777523e+02 13 7.55546293e+01 -1.98362598e+01 5.94903329e+01 | 7.55546293e+01 -1.98362598e+01 5.94903329e+01 14 8.52563946e-01 -1.28513238e+02 9.27478662e+01 | 8.52563946e-01 -1.28513238e+02 9.27478662e+01 15 -6.91318526e+00 -2.71639685e+00 -7.14733097e-01 | -6.91318526e+00 -2.71639685e+00 -7.14733097e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I (Configuration in file "config-I.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.70345803e-01 -8.67529082e-01 1.61765627e-01 -7.82560610e-01 -4.94748222e-01 -3.77919421e-01 4.07889345e-01 5.11614051e-02 -9.11596837e-01 Translation vector = -5.10408763e-01 -3.07238851e+00 4.11723378e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -24.462867946005158 V(Q*r_1,...,Q*r_N) = -24.462867946005158 V(r_1,...,r_N) = -24.46286794600529 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27029531e+00 2.07042760e+01 1.33628661e+01 | -1.27029531e+00 2.07042760e+01 1.33628661e+01 1 -3.14344519e+01 -4.62644492e+00 2.72823256e+01 | -3.14344519e+01 -4.62644492e+00 2.72823256e+01 2 1.18296300e+00 2.07573386e+01 7.62693481e+00 | 1.18296300e+00 2.07573386e+01 7.62693481e+00 3 -7.69356894e+00 -2.64127931e+01 -1.02062029e+00 | -7.69356894e+00 -2.64127931e+01 -1.02062029e+00 4 3.32904614e+00 3.26021720e+01 8.21802904e+00 | 3.32904614e+00 3.26021720e+01 8.21802904e+00 5 -6.22767066e+01 -6.41555887e+01 4.18168585e+01 | -6.22767066e+01 -6.41555887e+01 4.18168585e+01 6 2.18595515e+01 2.50338365e+00 3.22152089e+01 | 2.18595515e+01 2.50338365e+00 3.22152089e+01 7 3.48936222e-01 -2.97868369e+00 2.33814914e+00 | 3.48936222e-01 -2.97868369e+00 2.33814914e+00 8 4.43942680e+00 1.67241038e+01 -2.02670957e+01 | 4.43942680e+00 1.67241038e+01 -2.02670957e+01 9 6.49933541e+00 1.40300734e+01 -6.23861504e+01 | 6.49933541e+00 1.40300734e+01 -6.23861504e+01 10 4.65576135e+01 -2.36474539e+00 -1.26440084e+00 | 4.65576135e+01 -2.36474539e+00 -1.26440084e+00 11 7.95933275e+00 -1.69834494e+00 -6.41874382e-01 | 7.95933275e+00 -1.69834494e+00 -6.41874382e-01 12 1.62310055e+01 4.39290292e+01 -7.18877353e+01 | 1.62310055e+01 4.39290292e+01 -7.18877353e+01 13 -2.52498805e+01 -8.82304293e+00 -2.65870898e+01 | -2.52498805e+01 -8.82304293e+00 -2.65870898e+01 14 1.99080208e+01 -3.84107636e+01 5.05276889e+01 | 1.99080208e+01 -3.84107636e+01 5.05276889e+01 15 -3.90328294e-01 -1.77996931e+00 6.66905582e-01 | -3.90328294e-01 -1.77996931e+00 6.66905582e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In (Configuration in file "config-In.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -2.64510628e-01 9.56979657e-01 -1.19264683e-01 -7.88400160e-01 -1.43360547e-01 5.98224825e-01 5.55391137e-01 2.52265119e-01 7.92403303e-01 Translation vector = 2.09249092e+00 -2.24234632e+00 6.80418346e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -6.75923530759046 V(Q*r_1,...,Q*r_N) = -6.75923530759046 V(r_1,...,r_N) = -6.759235307590475 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19867700e+01 4.21280454e-01 -5.44654703e+00 | -1.19867700e+01 4.21280454e-01 -5.44654703e+00 1 -2.89819090e+01 1.87003894e+01 1.14157247e+01 | -2.89819090e+01 1.87003894e+01 1.14157247e+01 2 -2.79378400e+00 2.55389302e+00 -7.16752386e+00 | -2.79378400e+00 2.55389302e+00 -7.16752386e+00 3 -4.66995913e+00 -2.37799797e+00 1.45743409e+01 | -4.66995913e+00 -2.37799797e+00 1.45743409e+01 4 2.73865305e+01 3.22690308e+00 -1.24441620e+01 | 2.73865305e+01 3.22690308e+00 -1.24441620e+01 5 5.90825386e+01 8.71888745e+00 -4.42650877e+01 | 5.90825386e+01 8.71888745e+00 -4.42650877e+01 6 1.77476665e+01 -1.99945019e+01 -1.10823715e+01 | 1.77476665e+01 -1.99945019e+01 -1.10823715e+01 7 9.90301834e+00 -2.65100081e+01 2.61001312e+00 | 9.90301834e+00 -2.65100081e+01 2.61001312e+00 8 8.88437489e-01 8.17003207e-01 -2.41276576e+00 | 8.88437489e-01 8.17003207e-01 -2.41276576e+00 9 1.73995382e+01 1.13262468e+01 8.96220288e+00 | 1.73995382e+01 1.13262468e+01 8.96220288e+00 10 -1.80314100e+01 -1.26139474e+01 -6.20412820e+00 | -1.80314100e+01 -1.26139474e+01 -6.20412820e+00 11 -3.84678748e+01 6.03802931e+00 -9.25422342e+00 | -3.84678748e+01 6.03802931e+00 -9.25422342e+00 12 -2.24213930e-01 2.05217613e-01 2.13242471e+00 | -2.24213930e-01 2.05217613e-01 2.13242471e+00 13 3.69190429e-01 2.35386465e+00 1.65608325e+00 | 3.69190429e-01 2.35386465e+00 1.65608325e+00 14 -6.58665831e+01 1.52303450e+01 3.83553947e+01 | -6.58665831e+01 1.52303450e+01 3.83553947e+01 15 3.82455837e+01 -8.09560469e+00 1.85706253e+01 | 3.82455837e+01 -8.09560469e+00 1.85706253e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir (Configuration in file "config-Ir.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 3.83350505e-01 -9.20329863e-01 7.76874081e-02 7.79426689e-01 2.77235119e-01 -5.61813781e-01 4.95516322e-01 2.75923236e-01 8.23607881e-01 Translation vector = 1.41380965e+00 -2.77616435e+00 -4.04546880e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 6.897724329698661 V(Q*r_1,...,Q*r_N) = 6.897724329698661 V(r_1,...,r_N) = 6.897724329699279 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.46101349e+01 -3.95286714e+01 -1.02300353e+02 | 1.46101349e+01 -3.95286714e+01 -1.02300353e+02 1 7.80214242e+01 1.47542628e+02 1.51252073e+01 | 7.80214242e+01 1.47542628e+02 1.51252073e+01 2 1.25845046e+01 -1.37485797e+01 -2.37782236e+01 | 1.25845046e+01 -1.37485797e+01 -2.37782236e+01 3 1.20105375e+02 2.44636650e+01 1.37236204e+02 | 1.20105375e+02 2.44636650e+01 1.37236204e+02 4 2.22274772e+01 -2.70925194e+01 -8.52546441e+01 | 2.22274772e+01 -2.70925194e+01 -8.52546441e+01 5 -7.11185997e+01 5.34073623e+01 1.02818642e+02 | -7.11185997e+01 5.34073623e+01 1.02818642e+02 6 -1.08196238e+02 1.82374394e+01 -1.20014405e+02 | -1.08196238e+02 1.82374394e+01 -1.20014405e+02 7 -1.03564222e+01 1.82955207e+01 -5.33833330e+00 | -1.03564222e+01 1.82955207e+01 -5.33833330e+00 8 2.62608892e+01 -5.51369819e+01 -1.23937304e+02 | 2.62608892e+01 -5.51369819e+01 -1.23937304e+02 9 -8.08579921e-01 4.22641234e+00 1.71467198e+02 | -8.08579921e-01 4.22641234e+00 1.71467198e+02 10 7.59458021e+01 3.21835378e+01 -8.88492754e+00 | 7.59458021e+01 3.21835378e+01 -8.88492754e+00 11 3.42383382e+01 1.57206384e+00 6.48002231e+01 | 3.42383382e+01 1.57206384e+00 6.48002231e+01 12 -1.47477953e+02 -1.55745527e+02 -2.03619868e+00 | -1.47477953e+02 -1.55745527e+02 -2.03619868e+00 13 -2.88504077e+02 -2.31916594e+02 9.99002892e+01 | -2.88504077e+02 -2.31916594e+02 9.99002892e+01 14 2.53277552e+02 2.01549039e+02 -1.68177818e+02 | 2.53277552e+02 2.01549039e+02 -1.68177818e+02 15 -1.08096282e+01 2.16912053e+01 4.83744450e+01 | -1.08096282e+01 2.16912053e+01 4.83744450e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K (Configuration in file "config-K.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -2.26267029e-01 -6.80996273e-01 6.96453378e-01 -9.35564602e-01 -4.70958655e-02 -3.50001220e-01 2.71149601e-01 -7.30770864e-01 -6.26459766e-01 Translation vector = -2.24690575e+00 -1.33577759e+00 -1.74261791e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 3011.8395642336523 V(Q*r_1,...,Q*r_N) = 3011.8395642336527 V(r_1,...,r_N) = 3011.8395642336513 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.02378025e+02 9.86945792e+02 4.27921527e+02 | 2.02378025e+02 9.86945792e+02 4.27921527e+02 1 3.34052209e+02 9.23468815e+02 5.19733826e+02 | 3.34052209e+02 9.23468815e+02 5.19733826e+02 2 -2.26389486e+02 -4.50902852e+02 8.00126261e+02 | -2.26389486e+02 -4.50902852e+02 8.00126261e+02 3 -5.81473175e+02 -1.60110399e+03 1.93073229e+03 | -5.81473175e+02 -1.60110399e+03 1.93073229e+03 4 -4.13775323e+02 5.87209065e+02 -1.02826855e+02 | -4.13775323e+02 5.87209065e+02 -1.02826855e+02 5 -9.88623696e+02 4.47794141e+02 -1.57753690e+02 | -9.88623696e+02 4.47794141e+02 -1.57753690e+02 6 -1.00622628e+03 2.26801099e+02 1.89786933e+02 | -1.00622628e+03 2.26801099e+02 1.89786933e+02 7 -3.68346194e+02 -2.11333467e+02 4.20052583e+01 | -3.68346194e+02 -2.11333467e+02 4.20052583e+01 8 4.97080351e+02 2.97671714e+02 -2.61070232e+01 | 4.97080351e+02 2.97671714e+02 -2.61070232e+01 9 6.07986494e+02 -6.17382903e+01 -3.71201525e+02 | 6.07986494e+02 -6.17382903e+01 -3.71201525e+02 10 8.65745916e+02 1.47280925e+02 4.86475610e+02 | 8.65745916e+02 1.47280925e+02 4.86475610e+02 11 1.54608627e+02 -5.18846940e+02 -1.11727682e+02 | 1.54608627e+02 -5.18846940e+02 -1.11727682e+02 12 3.80941672e+02 1.23988637e+03 2.69486754e+02 | 3.80941672e+02 1.23988637e+03 2.69486754e+02 13 8.69841011e+01 -8.30157114e+02 -1.25252607e+03 | 8.69841011e+01 -8.30157114e+02 -1.25252607e+03 14 3.74131336e+02 -1.00307476e+03 -2.45238461e+03 | 3.74131336e+02 -1.00307476e+03 -2.45238461e+03 15 8.09254195e+01 -1.79900510e+02 -1.91740994e+02 | 8.09254195e+01 -1.79900510e+02 -1.91740994e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr (Configuration in file "config-Kr.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 7.38153015e-01 6.55086041e-01 -1.61221602e-01 -5.98898221e-01 5.26288112e-01 -6.03607276e-01 -3.10565689e-01 5.42109862e-01 7.80811021e-01 Translation vector = 2.75675900e+00 -7.36983655e-01 1.31405453e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.4846680279153305 V(Q*r_1,...,Q*r_N) = -0.4846680279153299 V(r_1,...,r_N) = -0.4846680279153301 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.14176790e-02 -1.67083009e-02 2.22124553e-02 | 3.14176790e-02 -1.67083009e-02 2.22124553e-02 1 -1.78564692e-01 -9.31740866e-02 1.10868594e-01 | -1.78564692e-01 -9.31740866e-02 1.10868594e-01 2 1.02072593e-02 1.47748056e-02 5.85831036e-02 | 1.02072593e-02 1.47748056e-02 5.85831036e-02 3 -3.73906729e-02 9.80033078e-03 -4.20802146e-02 | -3.73906729e-02 9.80033078e-03 -4.20802146e-02 4 1.57727925e-02 -4.96186898e-02 5.46735875e-03 | 1.57727925e-02 -4.96186898e-02 5.46735875e-03 5 -3.59452290e-02 -3.99607289e-02 -1.93034931e-02 | -3.59452290e-02 -3.99607289e-02 -1.93034931e-02 6 1.55199692e-01 4.35509534e-02 -8.24258961e-02 | 1.55199692e-01 4.35509534e-02 -8.24258961e-02 7 -4.33973518e-02 -7.33725777e-03 6.06107992e-03 | -4.33973518e-02 -7.33725777e-03 6.06107992e-03 8 3.16363983e-02 1.14141441e-02 -2.45500725e-02 | 3.16363983e-02 1.14141441e-02 -2.45500725e-02 9 3.92977560e-02 1.38270694e-02 -1.61683410e-02 | 3.92977560e-02 1.38270694e-02 -1.61683410e-02 10 3.19736882e-02 4.66565863e-02 2.65441706e-02 | 3.19736882e-02 4.66565863e-02 2.65441706e-02 11 -1.18607834e-02 4.65558719e-02 -1.29917994e-02 | -1.18607834e-02 4.65558719e-02 -1.29917994e-02 12 3.10339854e-02 -2.88884076e-02 -3.14675172e-02 | 3.10339854e-02 -2.88884076e-02 -3.14675172e-02 13 -4.96675273e-03 -3.00564183e-04 -4.86713315e-02 | -4.96675273e-03 -3.00564183e-04 -4.86713315e-02 14 -9.41155706e-03 3.00894458e-02 6.49891309e-02 | -9.41155706e-03 3.00894458e-02 6.49891309e-02 15 -2.50022115e-02 1.93188286e-02 -1.70672272e-02 | -2.50022115e-02 1.93188286e-02 -1.70672272e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La (Configuration in file "config-La.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -9.56245023e-01 2.63766717e-01 1.26580315e-01 2.24949380e-01 9.39497453e-01 -2.58345335e-01 -1.87064784e-01 -2.18567277e-01 -9.57723923e-01 Translation vector = -8.14039047e-01 -1.60015466e+00 2.57807096e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 27958.3073931169 V(Q*r_1,...,Q*r_N) = 27958.307393116873 V(r_1,...,r_N) = 27958.307393116836 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.20808433e+02 -7.50900284e+03 4.28944891e+03 | 9.20808433e+02 -7.50900284e+03 4.28944891e+03 1 5.81475349e+03 7.13045645e+03 3.31518035e+03 | 5.81475349e+03 7.13045645e+03 3.31518035e+03 2 -3.78541181e+03 -1.25439567e+03 5.57390992e+03 | -3.78541181e+03 -1.25439567e+03 5.57390992e+03 3 -7.23133354e+03 3.33054789e+03 3.77784161e+03 | -7.23133354e+03 3.33054789e+03 3.77784161e+03 4 3.03962035e+03 6.03256071e+03 1.25371245e+03 | 3.03962035e+03 6.03256071e+03 1.25371245e+03 5 1.36439623e+04 9.67851657e+03 5.01050571e+03 | 1.36439623e+04 9.67851657e+03 5.01050571e+03 6 -2.68680365e+03 4.61052634e+01 4.46197249e+03 | -2.68680365e+03 4.61052634e+01 4.46197249e+03 7 -5.66827275e+03 1.04685051e+04 2.13575454e+03 | -5.66827275e+03 1.04685051e+04 2.13575454e+03 8 4.80609326e+03 -8.98765294e+03 4.44863242e+03 | 4.80609326e+03 -8.98765294e+03 4.44863242e+03 9 -1.41958936e+04 -7.55643033e+03 -1.83581859e+04 | -1.41958936e+04 -7.55643033e+03 -1.83581859e+04 10 -7.53257944e+03 -1.13412775e+04 -4.37271992e+03 | -7.53257944e+03 -1.13412775e+04 -4.37271992e+03 11 -1.83765866e+03 -3.32529776e+03 -4.16471582e+03 | -1.83765866e+03 -3.32529776e+03 -4.16471582e+03 12 1.87313043e+04 1.15915353e+04 7.38187643e+03 | 1.87313043e+04 1.15915353e+04 7.38187643e+03 13 3.50444764e+03 2.21659076e+03 -5.43363904e+03 | 3.50444764e+03 2.21659076e+03 -5.43363904e+03 14 -5.31463513e+03 -1.40353387e+04 -4.53237243e+03 | -5.31463513e+03 -1.40353387e+04 -4.53237243e+03 15 -2.20840115e+03 3.51457777e+03 -4.78720172e+03 | -2.20840115e+03 3.51457777e+03 -4.78720172e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li (Configuration in file "config-Li.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 7.35710296e-01 -5.24401774e-01 4.28641038e-01 -6.47477188e-01 -7.30268643e-01 2.17901354e-01 1.98755253e-01 -4.37847564e-01 -8.76804346e-01 Translation vector = 2.55601505e+00 1.54395233e+00 -9.76013666e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -37.675023664644414 V(Q*r_1,...,Q*r_N) = -37.675023664644414 V(r_1,...,r_N) = -37.675023664644435 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37790576e+00 2.78615041e+00 3.59700962e+00 | -2.37790576e+00 2.78615041e+00 3.59700962e+00 1 1.96700339e+01 -4.90252084e+00 -5.90566083e+00 | 1.96700339e+01 -4.90252084e+00 -5.90566083e+00 2 -1.06586575e+00 -4.07707443e-01 -2.95821013e+00 | -1.06586575e+00 -4.07707443e-01 -2.95821013e+00 3 -2.59243599e+00 8.91817622e-01 -2.24687628e+00 | -2.59243599e+00 8.91817622e-01 -2.24687628e+00 4 -1.43550669e+01 -6.15089753e-01 1.38273314e+00 | -1.43550669e+01 -6.15089753e-01 1.38273314e+00 5 3.24784058e+00 1.70000699e+00 -1.47139684e-01 | 3.24784058e+00 1.70000699e+00 -1.47139684e-01 6 1.48678861e+00 2.27517383e+00 -2.21176588e+00 | 1.48678861e+00 2.27517383e+00 -2.21176588e+00 7 -1.97579380e-01 3.18563931e+00 -5.08153071e-01 | -1.97579380e-01 3.18563931e+00 -5.08153071e-01 8 1.25077317e+00 -2.76433107e+00 -1.60987580e+00 | 1.25077317e+00 -2.76433107e+00 -1.60987580e+00 9 6.77782679e+00 4.45109575e+00 -6.46954542e-02 | 6.77782679e+00 4.45109575e+00 -6.46954542e-02 10 -6.06638708e+00 5.23357627e+00 5.97170278e+00 | -6.06638708e+00 5.23357627e+00 5.97170278e+00 11 5.63791832e-02 -6.43033245e+00 -5.78879300e+00 | 5.63791832e-02 -6.43033245e+00 -5.78879300e+00 12 -9.62793916e+00 2.87177379e+00 9.77559776e+00 | -9.62793916e+00 2.87177379e+00 9.77559776e+00 13 4.26972614e+00 -5.61329916e+00 -5.51829942e+00 | 4.26972614e+00 -5.61329916e+00 -5.51829942e+00 14 6.75785998e-01 -4.53729101e+00 4.45451524e+00 | 6.75785998e-01 -4.53729101e+00 4.45451524e+00 15 -1.15197441e+00 1.87533774e+00 1.77791100e+00 | -1.15197441e+00 1.87533774e+00 1.77791100e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr (Configuration in file "config-Lr.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -3.20894598e-01 -1.11772953e-02 -9.47048956e-01 -9.29771427e-01 1.94199797e-01 3.12748352e-01 1.80421034e-01 9.80898316e-01 -7.27099956e-02 Translation vector = -2.77819658e-01 2.27900466e+00 -2.14442496e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 305.8563031357133 V(Q*r_1,...,Q*r_N) = 305.8563031357133 V(r_1,...,r_N) = 305.8563031357126 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.60547705e+01 1.16572118e+00 -2.76787626e+01 | 8.60547705e+01 1.16572118e+00 -2.76787626e+01 1 1.36254833e+02 1.97464415e+01 3.65604543e+01 | 1.36254833e+02 1.97464415e+01 3.65604543e+01 2 1.07839616e+02 -8.71087723e+01 -1.23945214e+02 | 1.07839616e+02 -8.71087723e+01 -1.23945214e+02 3 -6.20350496e+01 -4.25715147e+02 -1.94755289e+02 | -6.20350496e+01 -4.25715147e+02 -1.94755289e+02 4 7.70896078e+01 2.25321240e+01 6.81613309e+00 | 7.70896078e+01 2.25321240e+01 6.81613309e+00 5 7.01826659e+01 -1.13593193e+02 1.86758801e+02 | 7.01826659e+01 -1.13593193e+02 1.86758801e+02 6 2.52384716e+02 7.65336475e+01 9.03650565e+01 | 2.52384716e+02 7.65336475e+01 9.03650565e+01 7 -4.74683750e+01 -2.25402144e+01 6.91352043e+01 | -4.74683750e+01 -2.25402144e+01 6.91352043e+01 8 -3.73455282e+01 1.31591671e+02 -1.49589947e+02 | -3.73455282e+01 1.31591671e+02 -1.49589947e+02 9 -1.16560452e+02 9.46623416e+01 4.77573351e+01 | -1.16560452e+02 9.46623416e+01 4.77573351e+01 10 -2.51543621e+01 -1.00440145e+02 -1.14677124e+02 | -2.51543621e+01 -1.00440145e+02 -1.14677124e+02 11 -9.09492515e+01 -3.81191435e+01 -3.80687081e+01 | -9.09492515e+01 -3.81191435e+01 -3.80687081e+01 12 -3.51399674e+01 2.10248446e+02 -1.09374619e+02 | -3.51399674e+01 2.10248446e+02 -1.09374619e+02 13 -6.40737475e+01 2.94009250e+01 2.68949150e+01 | -6.40737475e+01 2.94009250e+01 2.68949150e+01 14 -2.18628410e+02 2.11019492e+02 2.57444295e+02 | -2.18628410e+02 2.11019492e+02 2.57444295e+02 15 -3.24510656e+01 -9.38419420e+00 3.63574698e+01 | -3.24510656e+01 -9.38419420e+00 3.63574698e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu (Configuration in file "config-Lu.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 3.41544013e-01 4.01498275e-01 8.49792223e-01 -7.25255851e-01 -4.62493493e-01 5.10003647e-01 5.97788958e-01 -7.90505474e-01 1.33227090e-01 Translation vector = 8.78503441e-01 -2.24523212e+00 2.01414221e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 10849.666132620667 V(Q*r_1,...,Q*r_N) = 10849.666132620667 V(r_1,...,r_N) = 10849.666132620674 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.36131143e+02 1.60084710e+02 -1.88187911e+01 | -3.36131143e+02 1.60084710e+02 -1.88187911e+01 1 -1.01129496e+04 7.71220507e+03 -5.15130206e+02 | -1.01129496e+04 7.71220507e+03 -5.15130206e+02 2 -1.58109780e+04 6.57521747e+03 2.88457437e+03 | -1.58109780e+04 6.57521747e+03 2.88457437e+03 3 1.61439806e+04 -7.71058621e+03 7.39666432e+02 | 1.61439806e+04 -7.71058621e+03 7.39666432e+02 4 -1.27142886e+03 3.40891075e+02 -4.11771043e+02 | -1.27142886e+03 3.40891075e+02 -4.11771043e+02 5 1.95893782e+02 -2.03782379e+03 -6.09393893e+03 | 1.95893782e+02 -2.03782379e+03 -6.09393893e+03 6 -4.15530535e+03 -5.15417124e+03 -2.22941171e+03 | -4.15530535e+03 -5.15417124e+03 -2.22941171e+03 7 8.38414623e+02 -8.79649153e+02 -6.90557165e+01 | 8.38414623e+02 -8.79649153e+02 -6.90557165e+01 8 -1.48712499e+03 1.20934567e+03 -4.13794434e+02 | -1.48712499e+03 1.20934567e+03 -4.13794434e+02 9 3.65184819e+03 1.08984758e+03 -1.13121707e+03 | 3.65184819e+03 1.08984758e+03 -1.13121707e+03 10 -1.17802112e+03 8.26352917e+01 4.81909625e+03 | -1.17802112e+03 8.26352917e+01 4.81909625e+03 11 9.54425808e+01 4.17746323e+01 3.57718491e+02 | 9.54425808e+01 4.17746323e+01 3.57718491e+02 12 -1.48374303e+01 2.06063381e+03 -5.03867961e+02 | -1.48374303e+01 2.06063381e+03 -5.03867961e+02 13 9.08236199e+02 1.98256595e+02 -4.54619018e+02 | 9.08236199e+02 1.98256595e+02 -4.54619018e+02 14 1.13031277e+04 -2.90758463e+03 2.93789067e+03 | 1.13031277e+04 -2.90758463e+03 2.93789067e+03 15 1.22983279e+03 -7.81076882e+02 1.02678669e+02 | 1.22983279e+03 -7.81076882e+02 1.02678669e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv (Configuration in file "config-Lv.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 9.31296598e-01 -3.63862509e-01 1.70505605e-02 3.62076023e-01 9.29813787e-01 6.59338684e-02 -3.98447090e-02 -5.52303881e-02 9.97678307e-01 Translation vector = -1.57710978e+00 2.50865882e+00 -1.04353250e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 2532.5005425570866 V(Q*r_1,...,Q*r_N) = 2532.5005425570866 V(r_1,...,r_N) = 2532.5005425570953 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.26172634e+02 -2.91892852e+02 -3.94677218e+02 | -1.26172634e+02 -2.91892852e+02 -3.94677218e+02 1 2.40390801e+03 1.93253457e+02 -2.19798192e+03 | 2.40390801e+03 1.93253457e+02 -2.19798192e+03 2 -4.66967329e+00 -1.29531578e+02 -1.43259962e+02 | -4.66967329e+00 -1.29531578e+02 -1.43259962e+02 3 1.00606777e+03 1.52774314e+03 -1.62194857e+03 | 1.00606777e+03 1.52774314e+03 -1.62194857e+03 4 -1.98849957e+02 -8.06054060e+01 -5.01783692e+02 | -1.98849957e+02 -8.06054060e+01 -5.01783692e+02 5 -8.41125867e+02 8.02869020e+02 -8.02158174e+02 | -8.41125867e+02 8.02869020e+02 -8.02158174e+02 6 -8.07909998e+01 -2.67197688e+02 -3.03389634e+02 | -8.07909998e+01 -2.67197688e+02 -3.03389634e+02 7 1.28801754e+02 3.20815897e+02 1.37928984e+02 | 1.28801754e+02 3.20815897e+02 1.37928984e+02 8 -5.32904252e+02 -1.34889075e+03 1.07804511e+03 | -5.32904252e+02 -1.34889075e+03 1.07804511e+03 9 -6.06094639e+02 -4.76097825e+01 1.09768404e+03 | -6.06094639e+02 -4.76097825e+01 1.09768404e+03 10 1.70251376e+02 -2.33468528e+03 9.23713514e+02 | 1.70251376e+02 -2.33468528e+03 9.23713514e+02 11 2.79741796e+02 2.81105743e+02 4.57501561e+02 | 2.79741796e+02 2.81105743e+02 4.57501561e+02 12 -2.44974122e+03 6.15744197e+02 1.32259358e+03 | -2.44974122e+03 6.15744197e+02 1.32259358e+03 13 -1.49534142e+02 3.60930341e+02 4.28588373e+02 | -1.49534142e+02 3.60930341e+02 4.28588373e+02 14 8.15194154e+02 -8.69422515e+01 1.95498198e+02 | 8.15194154e+02 -8.69422515e+01 1.95498198e+02 15 1.85918526e+02 4.84893789e+02 3.23645809e+02 | 1.85918526e+02 4.84893789e+02 3.23645809e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc (Configuration in file "config-Mc.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -9.83064904e-01 -1.78239059e-01 4.25938100e-02 1.23012642e-01 -8.14095665e-01 -5.67552762e-01 1.35835506e-01 -5.52701625e-01 8.22234534e-01 Translation vector = 1.17546451e-01 -2.99034486e-01 -3.12511850e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 2746.2756539498696 V(Q*r_1,...,Q*r_N) = 2746.275653949869 V(r_1,...,r_N) = 2746.2756539498664 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.35556970e+01 4.68914245e+01 -2.15229520e+01 | 3.35556970e+01 4.68914245e+01 -2.15229520e+01 1 -3.84548592e+03 5.40471576e+03 -1.79897567e+03 | -3.84548592e+03 5.40471576e+03 -1.79897567e+03 2 1.26407851e+02 1.84343010e+02 -5.37932536e+01 | 1.26407851e+02 1.84343010e+02 -5.37932536e+01 3 -2.22524794e+02 -4.44559295e+01 1.31848985e+02 | -2.22524794e+02 -4.44559295e+01 1.31848985e+02 4 1.29083109e+02 1.61778306e+01 -1.66019235e+02 | 1.29083109e+02 1.61778306e+01 -1.66019235e+02 5 6.91363422e+02 -1.75300030e+03 -5.01216911e+02 | 6.91363422e+02 -1.75300030e+03 -5.01216911e+02 6 -2.65453973e+02 1.68071007e+03 -8.35822818e+02 | -2.65453973e+02 1.68071007e+03 -8.35822818e+02 7 -4.82226859e+02 -3.25567221e+02 1.03771812e+02 | -4.82226859e+02 -3.25567221e+02 1.03771812e+02 8 1.11637659e+03 5.91506937e+02 1.37170909e+03 | 1.11637659e+03 5.91506937e+02 1.37170909e+03 9 4.87968466e+02 -2.35148791e+02 1.43977110e+03 | 4.87968466e+02 -2.35148791e+02 1.43977110e+03 10 9.38202440e+02 1.65110751e+03 3.61587175e+01 | 9.38202440e+02 1.65110751e+03 3.61587175e+01 11 -1.15819224e+03 -1.56228298e+03 3.10969489e+02 | -1.15819224e+03 -1.56228298e+03 3.10969489e+02 12 3.73921784e+03 -5.32877587e+03 -2.35972558e+02 | 3.73921784e+03 -5.32877587e+03 -2.35972558e+02 13 1.54499546e+02 -4.30329499e+02 3.06952218e+00 | 1.54499546e+02 -4.30329499e+02 3.06952218e+00 14 -1.35873784e+03 1.15704507e+02 2.06669573e+02 | -1.35873784e+03 1.15704507e+02 2.06669573e+02 15 -8.40533298e+01 -1.15964583e+01 9.35511104e+00 | -8.40533298e+01 -1.15964583e+01 9.35511104e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md (Configuration in file "config-Md.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.18276207e-01 6.00269034e-01 6.81705290e-01 1.63320732e-01 6.88578786e-01 -7.06530675e-01 -8.93516286e-01 4.06861578e-01 1.89979745e-01 Translation vector = 3.66481383e-01 -1.03230626e+00 -2.94442517e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 553.3804922674673 V(Q*r_1,...,Q*r_N) = 553.3804922674673 V(r_1,...,r_N) = 553.3804922674681 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.85988722e+02 -1.69290879e+01 -2.25639200e+00 | -1.85988722e+02 -1.69290879e+01 -2.25639200e+00 1 1.52641044e+02 8.47750513e+02 -2.54651259e+02 | 1.52641044e+02 8.47750513e+02 -2.54651259e+02 2 -3.36980773e+01 -1.86783670e+01 -3.51475921e+01 | -3.36980773e+01 -1.86783670e+01 -3.51475921e+01 3 2.96376697e+00 2.44561077e+01 -1.38953897e+02 | 2.96376697e+00 2.44561077e+01 -1.38953897e+02 4 -1.41811074e+02 2.31120809e+01 3.71624159e+01 | -1.41811074e+02 2.31120809e+01 3.71624159e+01 5 1.29029014e+02 1.08373864e+02 -2.59831718e+01 | 1.29029014e+02 1.08373864e+02 -2.59831718e+01 6 -7.45632637e+00 8.47133143e+01 -5.40098937e+00 | -7.45632637e+00 8.47133143e+01 -5.40098937e+00 7 -3.94445220e+01 1.01292533e+02 -2.09499045e+01 | -3.94445220e+01 1.01292533e+02 -2.09499045e+01 8 -2.17410849e+02 -8.87023394e+02 3.45792476e+02 | -2.17410849e+02 -8.87023394e+02 3.45792476e+02 9 1.32940885e+02 -4.88230994e+02 2.44825976e+02 | 1.32940885e+02 -4.88230994e+02 2.44825976e+02 10 -2.76607165e+02 -7.07689823e+01 -8.75023469e+01 | -2.76607165e+02 -7.07689823e+01 -8.75023469e+01 11 2.31785205e+02 -1.50758614e+01 -5.53963009e+01 | 2.31785205e+02 -1.50758614e+01 -5.53963009e+01 12 -1.97396836e+02 -9.51501798e+01 1.45100529e+02 | -1.97396836e+02 -9.51501798e+01 1.45100529e+02 13 2.47755695e+02 1.21119504e+01 -6.73464676e+00 | 2.47755695e+02 1.21119504e+01 -6.73464676e+00 14 1.21523418e+02 4.51143094e+02 -1.52217556e+02 | 1.21523418e+02 4.51143094e+02 -1.52217556e+02 15 8.11745436e+01 -6.10965909e+01 1.23126578e+01 | 8.11745436e+01 -6.10965909e+01 1.23126578e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg (Configuration in file "config-Mg.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.86864987e-01 -7.24998104e-01 5.09336659e-02 -4.25673640e-01 -4.58106333e-01 -7.80346423e-01 5.89082712e-01 5.14311517e-01 -6.23269782e-01 Translation vector = 5.77059260e-01 -2.45977936e+00 1.86710806e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 7.725975372296986 V(Q*r_1,...,Q*r_N) = 7.725975372296983 V(r_1,...,r_N) = 7.725975372296993 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.51371497e-01 1.86104740e+00 -2.47605143e-01 | -1.51371497e-01 1.86104740e+00 -2.47605143e-01 1 -6.59820096e-01 -1.77839966e+00 4.03722415e+01 | -6.59820096e-01 -1.77839966e+00 4.03722415e+01 2 -2.93296939e-02 3.07784500e-01 4.50308110e-02 | -2.93296939e-02 3.07784500e-01 4.50308110e-02 3 -4.24161743e-01 -1.13749278e+00 5.94975407e+00 | -4.24161743e-01 -1.13749278e+00 5.94975407e+00 4 -8.03353479e-01 9.09139247e+00 -3.63542034e+00 | -8.03353479e-01 9.09139247e+00 -3.63542034e+00 5 -4.31300025e+00 -1.15757534e+01 2.03855170e+00 | -4.31300025e+00 -1.15757534e+01 2.03855170e+00 6 4.67542705e+00 2.84400264e+00 2.79169705e+00 | 4.67542705e+00 2.84400264e+00 2.79169705e+00 7 -1.34190188e-01 6.44932009e-01 7.25054048e-01 | -1.34190188e-01 6.44932009e-01 7.25054048e-01 8 6.46822544e-02 -4.45022702e-02 -4.03057738e+01 | 6.46822544e-02 -4.45022702e-02 -4.03057738e+01 9 7.71044779e-01 -1.04001166e-01 -4.28266783e+00 | 7.71044779e-01 -1.04001166e-01 -4.28266783e+00 10 1.84612756e+00 3.18233582e-01 -6.04430174e+00 | 1.84612756e+00 3.18233582e-01 -6.04430174e+00 11 5.80930721e+00 -3.12267502e+00 -1.95033351e+00 | 5.80930721e+00 -3.12267502e+00 -1.95033351e+00 12 -5.37149838e-01 3.83753200e-01 -5.86938435e-01 | -5.37149838e-01 3.83753200e-01 -5.86938435e-01 13 -2.07768681e+00 -1.31082215e+00 -3.07607180e-01 | -2.07768681e+00 -1.31082215e+00 -3.07607180e-01 14 -3.52714203e+00 7.24218549e+00 4.11137070e+00 | -3.52714203e+00 7.24218549e+00 4.11137070e+00 15 -5.09383215e-01 -3.61968486e+00 1.32694809e+00 | -5.09383215e-01 -3.61968486e+00 1.32694809e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn (Configuration in file "config-Mn.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 3.05693330e-01 1.87952852e-01 -9.33394511e-01 9.31256702e-01 1.45123077e-01 3.34215870e-01 1.98273909e-01 -9.71397456e-01 -1.30669196e-01 Translation vector = 1.85253766e+00 -2.53663969e+00 5.62820179e-02 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 10.181175185677308 V(Q*r_1,...,Q*r_N) = 10.181175185677308 V(r_1,...,r_N) = 10.181175185677695 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.52382033e+00 -4.22154855e-01 5.32994402e-01 | 1.52382033e+00 -4.22154855e-01 5.32994402e-01 1 4.69577891e+00 2.68066541e+01 1.65584031e+00 | 4.69577891e+00 2.68066541e+01 1.65584031e+00 2 6.44466636e+00 -1.91241785e+01 1.13381993e+01 | 6.44466636e+00 -1.91241785e+01 1.13381993e+01 3 -6.23438955e-01 1.85580686e+01 -7.40299707e+00 | -6.23438955e-01 1.85580686e+01 -7.40299707e+00 4 1.13682155e+01 -1.66646182e+01 -9.08254785e+00 | 1.13682155e+01 -1.66646182e+01 -9.08254785e+00 5 2.06852780e+01 9.10101024e+00 -8.65750784e+00 | 2.06852780e+01 9.10101024e+00 -8.65750784e+00 6 -6.53294459e-01 -2.49833845e+00 1.96375151e+00 | -6.53294459e-01 -2.49833845e+00 1.96375151e+00 7 -5.18868737e-01 9.20399987e-01 -9.78559063e-01 | -5.18868737e-01 9.20399987e-01 -9.78559063e-01 8 -1.67457281e+01 -1.04794987e+01 6.66220574e+00 | -1.67457281e+01 -1.04794987e+01 6.66220574e+00 9 -2.64287172e+01 2.45275820e+01 2.61903439e+01 | -2.64287172e+01 2.45275820e+01 2.61903439e+01 10 2.47472766e+00 2.92382857e+00 4.74055654e+00 | 2.47472766e+00 2.92382857e+00 4.74055654e+00 11 -2.89713393e+01 5.41277347e+01 4.89773404e+01 | -2.89713393e+01 5.41277347e+01 4.89773404e+01 12 9.69820792e+00 -5.09833527e+01 -6.46561451e+00 | 9.69820792e+00 -5.09833527e+01 -6.46561451e+00 13 -5.61219475e+00 2.03529832e+01 -1.35909095e+01 | -5.61219475e+00 2.03529832e+01 -1.35909095e+01 14 2.95295691e+01 -8.52712089e+01 -2.83807837e+01 | 2.95295691e+01 -8.52712089e+01 -2.83807837e+01 15 -6.86668222e+00 2.81250889e+01 -2.75023126e+01 | -6.86668222e+00 2.81250889e+01 -2.75023126e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo (Configuration in file "config-Mo.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 1.44519655e-01 -1.08130597e-02 -9.89442847e-01 -3.10865285e-01 -9.49808393e-01 -3.50255793e-02 -9.39402386e-01 3.12645318e-01 -1.40627386e-01 Translation vector = 7.54745426e-01 3.04563085e+00 -1.55230303e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 498.14532928158735 V(Q*r_1,...,Q*r_N) = 498.1453292815878 V(r_1,...,r_N) = 498.14532928159036 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.28954054e+01 1.31933432e+02 1.00444572e+02 | 9.28954054e+01 1.31933432e+02 1.00444572e+02 1 -6.43249927e+02 -5.92485440e+02 5.20714475e+02 | -6.43249927e+02 -5.92485440e+02 5.20714475e+02 2 7.58631787e+02 6.08831783e+02 -5.02124326e+02 | 7.58631787e+02 6.08831783e+02 -5.02124326e+02 3 -6.83689451e+01 -1.15252125e+02 -1.79562543e+02 | -6.83689451e+01 -1.15252125e+02 -1.79562543e+02 4 2.14674327e+02 -4.57010110e+01 3.19907228e+02 | 2.14674327e+02 -4.57010110e+01 3.19907228e+02 5 2.17424429e+02 -4.29918602e+02 8.63272238e+01 | 2.17424429e+02 -4.29918602e+02 8.63272238e+01 6 2.20818132e+02 4.16190758e+01 1.83262013e+01 | 2.20818132e+02 4.16190758e+01 1.83262013e+01 7 1.77139413e+02 -4.01661431e+02 -2.41226550e+02 | 1.77139413e+02 -4.01661431e+02 -2.41226550e+02 8 -1.21008877e+02 1.09994853e+02 6.48649608e+01 | -1.21008877e+02 1.09994853e+02 6.48649608e+01 9 -1.06863475e+02 1.27284627e+02 6.09918399e+00 | -1.06863475e+02 1.27284627e+02 6.09918399e+00 10 -5.42915909e-01 4.33193167e+02 -9.49200921e+01 | -5.42915909e-01 4.33193167e+02 -9.49200921e+01 11 -1.72517228e+02 -2.78616250e+02 -2.44833545e+02 | -1.72517228e+02 -2.78616250e+02 -2.44833545e+02 12 -2.00218992e+02 2.92151257e+02 1.86201599e+02 | -2.00218992e+02 2.92151257e+02 1.86201599e+02 13 -1.69063815e+02 -1.77247021e+02 1.71261344e+02 | -1.69063815e+02 -1.77247021e+02 1.71261344e+02 14 -5.16801462e+01 4.39647472e+02 -8.29550546e+01 | -5.16801462e+01 4.39647472e+02 -8.29550546e+01 15 -1.48069172e+02 -1.43773786e+02 -1.28524677e+02 | -1.48069172e+02 -1.43773786e+02 -1.28524677e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt (Configuration in file "config-Mt.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.65292100e-01 3.22629087e-02 7.45885733e-01 -3.97169063e-01 -8.61258923e-01 -3.17001267e-01 6.32173360e-01 -5.07141176e-01 5.85802587e-01 Translation vector = 2.76894230e+00 1.16299296e+00 9.21960033e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -40.95039369388303 V(Q*r_1,...,Q*r_N) = -40.95039369388303 V(r_1,...,r_N) = -40.950393693884735 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.83094935e-01 -8.92766307e+00 4.61571921e+00 | 5.83094935e-01 -8.92766307e+00 4.61571921e+00 1 -3.67696388e+01 8.61700404e+00 -5.42664616e+01 | -3.67696388e+01 8.61700404e+00 -5.42664616e+01 2 7.19521357e+00 -2.54321396e+00 -3.07999136e+00 | 7.19521357e+00 -2.54321396e+00 -3.07999136e+00 3 2.35525416e+01 2.45799190e+01 3.27966560e+02 | 2.35525416e+01 2.45799190e+01 3.27966560e+02 4 4.35176548e+00 2.98701887e+01 -8.51867120e+00 | 4.35176548e+00 2.98701887e+01 -8.51867120e+00 5 -5.54262312e+00 -2.47954189e+01 2.23065650e+01 | -5.54262312e+00 -2.47954189e+01 2.23065650e+01 6 -2.52808881e+00 -2.04877205e+01 -3.29366591e+02 | -2.52808881e+00 -2.04877205e+01 -3.29366591e+02 7 6.77507796e+00 -8.76001051e-01 3.42550637e+00 | 6.77507796e+00 -8.76001051e-01 3.42550637e+00 8 -7.72180505e+00 -1.29422809e+00 -4.74582775e+00 | -7.72180505e+00 -1.29422809e+00 -4.74582775e+00 9 1.40057838e+02 -4.25854110e+01 -9.81532042e+00 | 1.40057838e+02 -4.25854110e+01 -9.81532042e+00 10 -1.43081507e+02 5.68680704e+01 1.00792350e+02 | -1.43081507e+02 5.68680704e+01 1.00792350e+02 11 -5.82415025e-03 -1.49218556e+01 1.36720414e+01 | -5.82415025e-03 -1.49218556e+01 1.36720414e+01 12 -8.33436429e+00 1.09191136e+02 -9.56740915e+01 | -8.33436429e+00 1.09191136e+02 -9.56740915e+01 13 2.76890487e+01 -1.30406648e+02 5.00833303e+01 | 2.76890487e+01 -1.30406648e+02 5.00833303e+01 14 -1.66069598e+01 7.85159053e+01 -4.23238008e+01 | -1.66069598e+01 7.85159053e+01 -4.23238008e+01 15 1.03862309e+01 -6.08040629e+01 2.49286834e+01 | 1.03862309e+01 -6.08040629e+01 2.49286834e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N (Configuration in file "config-N.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -8.66467472e-01 1.90929840e-01 -4.61280734e-01 -4.97527769e-01 -4.06560240e-01 7.66273378e-01 -4.12339526e-02 8.93450932e-01 4.47264121e-01 Translation vector = -2.58913293e+00 1.77305635e+00 1.49218929e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -20.624122137122274 V(Q*r_1,...,Q*r_N) = -20.62412213712229 V(r_1,...,r_N) = -20.624122137122267 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19401163e+00 1.16212343e-02 1.41049063e+00 | -1.19401163e+00 1.16212343e-02 1.41049063e+00 1 2.93208415e+00 -1.95723063e+00 2.26868065e+00 | 2.93208415e+00 -1.95723063e+00 2.26868065e+00 2 2.25825474e-01 7.17010439e-01 1.55231012e+00 | 2.25825474e-01 7.17010439e-01 1.55231012e+00 3 2.44333969e+00 1.86153589e+00 2.34643406e+00 | 2.44333969e+00 1.86153589e+00 2.34643406e+00 4 -6.86476054e+00 1.86678751e+00 1.34401289e+00 | -6.86476054e+00 1.86678751e+00 1.34401289e+00 5 7.38348504e-02 2.79173988e+00 -4.77001143e+00 | 7.38348504e-02 2.79173988e+00 -4.77001143e+00 6 -5.44876783e-01 3.38270246e+00 6.66695227e-01 | -5.44876783e-01 3.38270246e+00 6.66695227e-01 7 7.83692235e-01 2.82248762e+00 -2.09937756e+00 | 7.83692235e-01 2.82248762e+00 -2.09937756e+00 8 -3.96040435e-01 -1.85914835e+00 5.89839613e-01 | -3.96040435e-01 -1.85914835e+00 5.89839613e-01 9 5.65039856e-01 -2.77541558e+00 2.19602278e-01 | 5.65039856e-01 -2.77541558e+00 2.19602278e-01 10 9.00161420e-01 -1.30505613e+00 2.24831499e+00 | 9.00161420e-01 -1.30505613e+00 2.24831499e+00 11 2.64971226e+00 -7.71245525e-01 -2.80132103e-01 | 2.64971226e+00 -7.71245525e-01 -2.80132103e-01 12 -2.12882925e+00 -3.43837762e+00 -4.92133438e-01 | -2.12882925e+00 -3.43837762e+00 -4.92133438e-01 13 -2.17015952e-01 -8.56699190e-01 -2.49151708e+00 | -2.17015952e-01 -8.56699190e-01 -2.49151708e+00 14 -3.95107592e-01 -6.70612527e-01 -1.18661999e+00 | -3.95107592e-01 -6.70612527e-01 -1.18661999e+00 15 1.16695225e+00 1.79900517e-01 -1.32658886e+00 | 1.16695225e+00 1.79900517e-01 -1.32658886e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na (Configuration in file "config-Na.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.89674459e-01 -7.22171225e-01 5.30835383e-02 -4.26257806e-01 -3.45628412e-01 8.35969666e-01 -5.85366059e-01 -5.99174200e-01 -5.46202211e-01 Translation vector = 2.57636831e+00 -1.72415657e+00 -5.09131466e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 817.7436477131305 V(Q*r_1,...,Q*r_N) = 817.7436477131287 V(r_1,...,r_N) = 817.743647713129 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.50603682e+01 -1.09053250e+02 5.73394125e+02 | -2.50603682e+01 -1.09053250e+02 5.73394125e+02 1 -6.21514239e+01 -1.28499146e+02 -5.33076154e+02 | -6.21514239e+01 -1.28499146e+02 -5.33076154e+02 2 5.85908490e+01 -4.06050735e+01 2.80383588e+01 | 5.85908490e+01 -4.06050735e+01 2.80383588e+01 3 1.32282904e+03 7.19070452e+02 -6.09748673e+02 | 1.32282904e+03 7.19070452e+02 -6.09748673e+02 4 -3.29322111e+01 -9.03793301e+00 1.84936029e+02 | -3.29322111e+01 -9.03793301e+00 1.84936029e+02 5 -1.38595406e+02 -1.42911837e+01 -1.64557930e+02 | -1.38595406e+02 -1.42911837e+01 -1.64557930e+02 6 -1.20310264e+03 -8.53824427e+02 6.80886805e+02 | -1.20310264e+03 -8.53824427e+02 6.80886805e+02 7 -1.61057235e+01 -2.01340386e+01 -9.46184015e+01 | -1.61057235e+01 -2.01340386e+01 -9.46184015e+01 8 -7.26490512e+00 2.95705521e+02 3.97013435e+01 | -7.26490512e+00 2.95705521e+02 3.97013435e+01 9 2.15770963e+02 4.27319216e+02 2.34345861e+01 | 2.15770963e+02 4.27319216e+02 2.34345861e+01 10 9.88190205e+01 6.89888235e+01 4.35710494e+02 | 9.88190205e+01 6.89888235e+01 4.35710494e+02 11 6.05507104e+01 -2.28220717e+01 -4.56184219e+02 | 6.05507104e+01 -2.28220717e+01 -4.56184219e+02 12 -2.71133830e+02 3.59290926e+01 3.57805627e+02 | -2.71133830e+02 3.59290926e+01 3.57805627e+02 13 -3.47016907e+02 9.29373015e+01 -4.49258661e+02 | -3.47016907e+02 9.29373015e+01 -4.49258661e+02 14 3.30779610e+02 -4.35377275e+02 2.30340965e+01 | 3.30779610e+02 -4.35377275e+02 2.30340965e+01 15 1.60232195e+01 -6.30600884e+00 -3.94974269e+01 | 1.60232195e+01 -6.30600884e+00 -3.94974269e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb (Configuration in file "config-Nb.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 5.61212014e-01 -1.90572058e-01 8.05433651e-01 -6.34757959e-01 -7.23601326e-01 2.71078317e-01 5.31152905e-01 -6.63387829e-01 -5.27060888e-01 Translation vector = -3.44115156e-01 9.39573373e-01 2.97798439e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 3060.066428979765 V(Q*r_1,...,Q*r_N) = 3060.0664289797724 V(r_1,...,r_N) = 3060.066428979765 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.14132454e+02 8.14147391e+02 5.14765734e+02 | -3.14132454e+02 8.14147391e+02 5.14765734e+02 1 1.43066481e+03 1.35869164e+02 8.87719596e+02 | 1.43066481e+03 1.35869164e+02 8.87719596e+02 2 -1.49741366e+02 2.49643808e+01 5.27032340e+02 | -1.49741366e+02 2.49643808e+01 5.27032340e+02 3 -8.32122783e+01 -8.88485070e+02 4.31515645e+02 | -8.32122783e+01 -8.88485070e+02 4.31515645e+02 4 -1.56364640e+03 -5.92558152e+02 -7.81802917e+02 | -1.56364640e+03 -5.92558152e+02 -7.81802917e+02 5 -2.33454538e+03 -1.17043335e+03 -1.93494439e+03 | -2.33454538e+03 -1.17043335e+03 -1.93494439e+03 6 -1.93609542e+03 8.44106730e+02 1.87957681e+03 | -1.93609542e+03 8.44106730e+02 1.87957681e+03 7 1.78644918e+03 -2.04737829e+03 -3.33605198e+02 | 1.78644918e+03 -2.04737829e+03 -3.33605198e+02 8 -1.17689702e+02 2.55854645e+02 5.89905858e+01 | -1.17689702e+02 2.55854645e+02 5.89905858e+01 9 6.66127583e+02 1.03406877e+03 -3.02284812e+02 | 6.66127583e+02 1.03406877e+03 -3.02284812e+02 10 -1.16350187e+03 1.92522952e+03 7.06026025e+02 | -1.16350187e+03 1.92522952e+03 7.06026025e+02 11 1.81102869e+03 -9.40389426e+02 -7.09088913e+02 | 1.81102869e+03 -9.40389426e+02 -7.09088913e+02 12 -4.50771473e+02 1.11818898e+03 -1.23599997e+03 | -4.50771473e+02 1.11818898e+03 -1.23599997e+03 13 3.96617580e+02 -9.54654754e+01 -1.28388980e+03 | 3.96617580e+02 -9.54654754e+01 -1.28388980e+03 14 1.58426247e+03 5.63848883e+01 1.77127492e+03 | 1.58426247e+03 5.63848883e+01 1.77127492e+03 15 4.38186026e+02 -4.74104712e+02 -1.95285650e+02 | 4.38186026e+02 -4.74104712e+02 -1.95285650e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd (Configuration in file "config-Nd.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -1.28537070e-01 8.26056651e-01 5.48733662e-01 1.15689357e-01 -5.37055564e-01 8.35576025e-01 9.84933599e-01 1.70885139e-01 -2.65344140e-02 Translation vector = 2.20827067e+00 -1.27087983e+00 -1.83793620e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 6398.350616968608 V(Q*r_1,...,Q*r_N) = 6398.350616968608 V(r_1,...,r_N) = 6398.350616968619 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.68615990e+02 -1.50417465e+02 -3.96280235e+02 | -5.68615990e+02 -1.50417465e+02 -3.96280235e+02 1 -1.95678088e+03 -1.06184663e+03 2.72230230e+03 | -1.95678088e+03 -1.06184663e+03 2.72230230e+03 2 -1.04266205e+03 -3.73604154e+02 -4.92614473e+02 | -1.04266205e+03 -3.73604154e+02 -4.92614473e+02 3 -1.29179879e+01 -7.93016563e+02 2.30328139e+03 | -1.29179879e+01 -7.93016563e+02 2.30328139e+03 4 -1.03953904e+02 -9.74988375e+02 -3.90100722e+02 | -1.03953904e+02 -9.74988375e+02 -3.90100722e+02 5 2.00903611e+03 -1.34042195e+03 -2.52177362e+02 | 2.00903611e+03 -1.34042195e+03 -2.52177362e+02 6 -2.49087853e+03 -1.09055567e+03 -5.65917133e+02 | -2.49087853e+03 -1.09055567e+03 -5.65917133e+02 7 9.66345089e+02 -5.08079427e+02 2.03258860e+03 | 9.66345089e+02 -5.08079427e+02 2.03258860e+03 8 -1.04594867e+03 1.61009202e+03 -2.60258938e+03 | -1.04594867e+03 1.61009202e+03 -2.60258938e+03 9 1.08920440e+03 9.28881744e+02 3.57893589e+02 | 1.08920440e+03 9.28881744e+02 3.57893589e+02 10 -4.89732032e+03 -3.09094710e+02 -4.59753862e+03 | -4.89732032e+03 -3.09094710e+02 -4.59753862e+03 11 4.31490456e+03 2.45296500e+03 4.02994249e+03 | 4.31490456e+03 2.45296500e+03 4.02994249e+03 12 1.50448240e+03 -4.32159481e+02 -3.10163287e+03 | 1.50448240e+03 -4.32159481e+02 -3.10163287e+03 13 1.94383688e+03 8.75603917e+02 6.57396993e+02 | 1.94383688e+03 8.75603917e+02 6.57396993e+02 14 -1.67071254e+03 5.68772865e+02 -1.37995258e+03 | -1.67071254e+03 5.68772865e+02 -1.37995258e+03 15 1.96198143e+03 5.97868875e+02 1.67539803e+03 | 1.96198143e+03 5.97868875e+02 1.67539803e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne (Configuration in file "config-Ne.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -1.13746165e-01 7.02190883e-01 7.02844061e-01 7.21889794e-02 7.11406904e-01 -6.99062922e-01 -9.90883727e-01 -2.87781311e-02 -1.31610250e-01 Translation vector = 2.18561567e+00 -1.78988186e+00 -1.37441314e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.04005040362609854 V(Q*r_1,...,Q*r_N) = -0.040050403626098824 V(r_1,...,r_N) = -0.040050403626099136 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.35132467e-02 8.22639088e-04 -8.77197032e-03 | 1.35132467e-02 8.22639088e-04 -8.77197032e-03 1 -1.42020030e-01 -8.72892434e-02 -7.16595508e-02 | -1.42020030e-01 -8.72892434e-02 -7.16595508e-02 2 2.16725106e-02 1.60609062e-03 1.60384212e-03 | 2.16725106e-02 1.60609062e-03 1.60384212e-03 3 -4.91292519e-02 -7.87977369e-02 -1.01582293e-01 | -4.91292519e-02 -7.87977369e-02 -1.01582293e-01 4 3.44372053e-04 -8.57520394e-03 -1.16416379e-02 | 3.44372053e-04 -8.57520394e-03 -1.16416379e-02 5 -4.88905398e-03 -1.92261569e-02 -3.69973347e-03 | -4.88905398e-03 -1.92261569e-02 -3.69973347e-03 6 4.88263081e-02 1.19653417e-01 7.08482692e-02 | 4.88263081e-02 1.19653417e-01 7.08482692e-02 7 -6.03972107e-03 -1.69229028e-02 1.27157562e-02 | -6.03972107e-03 -1.69229028e-02 1.27157562e-02 8 -5.01854062e-01 -6.85423126e-02 8.19465900e-02 | -5.01854062e-01 -6.85423126e-02 8.19465900e-02 9 4.96180875e-01 8.30862750e-02 -1.01495864e-01 | 4.96180875e-01 8.30862750e-02 -1.01495864e-01 10 5.21780278e-03 1.70773259e-02 9.07080415e-03 | 5.21780278e-03 1.70773259e-02 9.07080415e-03 11 -7.77127259e-03 -9.63486682e-02 -9.83512851e-02 | -7.77127259e-03 -9.63486682e-02 -9.83512851e-02 12 6.34797494e-02 4.64802232e-02 1.62347197e-01 | 6.34797494e-02 4.64802232e-02 1.62347197e-01 13 7.16511226e-02 -9.78313007e-03 -5.56095028e-02 | 7.16511226e-02 -9.78313007e-03 -5.56095028e-02 14 -6.54179557e-02 1.06897460e-01 1.34830324e-01 | -6.54179557e-02 1.06897460e-01 1.34830324e-01 15 5.62353598e-02 9.86192347e-03 -2.05509448e-02 | 5.62353598e-02 9.86192347e-03 -2.05509448e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh (Configuration in file "config-Nh.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.15487203e-01 5.49762686e-01 1.80946430e-01 -3.89156239e-01 2.89414878e-01 8.74526415e-01 4.28413402e-01 -7.83581532e-01 4.49957709e-01 Translation vector = 1.65072524e+00 1.79796363e+00 -1.97788710e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 2.15806181193875 V(Q*r_1,...,Q*r_N) = 2.15806181193875 V(r_1,...,r_N) = 2.158061811938633 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.05953272e+00 -2.87901518e+01 -1.34693706e+01 | -6.05953272e+00 -2.87901518e+01 -1.34693706e+01 1 1.75809245e+00 -1.00711259e+01 5.06302591e+00 | 1.75809245e+00 -1.00711259e+01 5.06302591e+00 2 6.58344193e-01 8.68624102e-01 -2.54395617e-02 | 6.58344193e-01 8.68624102e-01 -2.54395617e-02 3 -6.04014988e-01 1.05317554e+00 -1.38819063e+00 | -6.04014988e-01 1.05317554e+00 -1.38819063e+00 4 -1.38018065e+01 -6.98149036e+00 -3.90826774e+00 | -1.38018065e+01 -6.98149036e+00 -3.90826774e+00 5 9.08385718e+00 2.65115046e+00 -2.34023115e+01 | 9.08385718e+00 2.65115046e+00 -2.34023115e+01 6 -1.62788085e+01 -1.36922356e+01 1.89285253e+00 | -1.62788085e+01 -1.36922356e+01 1.89285253e+00 7 1.65293843e+01 9.90983560e+00 1.43935578e+00 | 1.65293843e+01 9.90983560e+00 1.43935578e+00 8 5.36645631e+00 2.97357891e+01 1.45373241e+01 | 5.36645631e+00 2.97357891e+01 1.45373241e+01 9 -9.57919450e-01 -1.28624113e+00 3.28975634e+00 | -9.57919450e-01 -1.28624113e+00 3.28975634e+00 10 -5.21914922e+01 -2.54595398e+01 -3.50886052e+00 | -5.21914922e+01 -2.54595398e+01 -3.50886052e+00 11 5.12617021e+01 2.55986226e+01 2.33158855e-01 | 5.12617021e+01 2.55986226e+01 2.33158855e-01 12 -2.52438774e+01 -6.07709755e+00 -9.06430117e+00 | -2.52438774e+01 -6.07709755e+00 -9.06430117e+00 13 2.08392071e+01 2.31356817e+01 8.35255312e-01 | 2.08392071e+01 2.31356817e+01 8.35255312e-01 14 8.95361144e+00 -5.20199491e-01 2.71044432e+01 | 8.95361144e+00 -5.20199491e-01 2.71044432e+01 15 6.86796694e-01 -7.47974845e-02 3.71569665e-01 | 6.86796694e-01 -7.47974845e-02 3.71569665e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -2.09637690e-01 -8.67464120e-01 -4.51174068e-01 5.75797134e-01 2.63410294e-01 -7.73997853e-01 7.90259261e-01 -4.22043858e-01 4.44262629e-01 Translation vector = -8.86140036e-02 -7.68160806e-01 3.04494350e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -67.43543221450706 V(Q*r_1,...,Q*r_N) = -67.43543221450706 V(r_1,...,r_N) = -67.43543221450693 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.57339283e+00 -5.50265846e-01 2.22595487e+00 | -4.57339283e+00 -5.50265846e-01 2.22595487e+00 1 6.95622442e+00 7.35265353e+00 1.21605453e+01 | 6.95622442e+00 7.35265353e+00 1.21605453e+01 2 1.59601054e+01 -4.01145873e+00 -9.99640758e+00 | 1.59601054e+01 -4.01145873e+00 -9.99640758e+00 3 -2.15015182e+01 -3.84674507e+00 5.64648122e+00 | -2.15015182e+01 -3.84674507e+00 5.64648122e+00 4 3.21808762e+01 -2.91912860e+00 -2.13281486e+01 | 3.21808762e+01 -2.91912860e+00 -2.13281486e+01 5 -3.62593778e+01 1.97350032e+00 2.71292559e+01 | -3.62593778e+01 1.97350032e+00 2.71292559e+01 6 1.67971259e+01 -2.92366200e+00 -1.57402149e+00 | 1.67971259e+01 -2.92366200e+00 -1.57402149e+00 7 -1.15886727e+01 -3.87723845e+00 4.89697602e+00 | -1.15886727e+01 -3.87723845e+00 4.89697602e+00 8 -3.33685528e+00 5.37369562e+00 1.94500278e-01 | -3.33685528e+00 5.37369562e+00 1.94500278e-01 9 -1.25037508e+01 -7.27623531e+00 -1.30310695e+01 | -1.25037508e+01 -7.27623531e+00 -1.30310695e+01 10 1.09100456e+01 1.70223374e+01 4.48270834e+00 | 1.09100456e+01 1.70223374e+01 4.48270834e+00 11 -1.18737826e+00 3.05187181e-02 -8.36643803e-01 | -1.18737826e+00 3.05187181e-02 -8.36643803e-01 12 -4.53578338e+00 -1.02345649e+01 -2.29021821e+00 | -4.53578338e+00 -1.02345649e+01 -2.29021821e+00 13 1.66618687e+00 1.21530640e+00 3.99568570e-01 | 1.66618687e+00 1.21530640e+00 3.99568570e-01 14 6.34111579e+00 3.76812780e+00 -4.99239387e+00 | 6.34111579e+00 3.76812780e+00 -4.99239387e+00 15 4.67504901e+00 -1.09684092e+00 -3.08708748e+00 | 4.67504901e+00 -1.09684092e+00 -3.08708748e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No (Configuration in file "config-No.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -9.31269093e-01 1.75789342e-01 3.19117508e-01 -3.58907068e-01 -2.92053741e-01 -8.86504556e-01 -6.26385899e-02 -9.40107823e-01 3.35072660e-01 Translation vector = 2.66186755e+00 -1.05147475e+00 1.29555639e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 244.7566515848872 V(Q*r_1,...,Q*r_N) = 244.75665158488704 V(r_1,...,r_N) = 244.75665158488755 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.56160197e-01 5.40870790e+00 4.05039417e+00 | 5.56160197e-01 5.40870790e+00 4.05039417e+00 1 -8.78700330e+01 -1.20567975e+01 1.08469514e+02 | -8.78700330e+01 -1.20567975e+01 1.08469514e+02 2 4.74406346e+01 1.05596487e+02 6.47426947e+01 | 4.74406346e+01 1.05596487e+02 6.47426947e+01 3 -5.93225778e+01 -1.05152481e+02 -5.45475503e+01 | -5.93225778e+01 -1.05152481e+02 -5.45475503e+01 4 4.66203104e+01 8.62717112e+01 -6.77026224e+01 | 4.66203104e+01 8.62717112e+01 -6.77026224e+01 5 7.32780278e+01 4.34006881e+01 -1.18740466e+02 | 7.32780278e+01 4.34006881e+01 -1.18740466e+02 6 -4.36603391e+01 5.98239425e+01 -2.49609517e+00 | -4.36603391e+01 5.98239425e+01 -2.49609517e+00 7 -1.47812881e+02 1.29894068e+00 -1.29470257e+02 | -1.47812881e+02 1.29894068e+00 -1.29470257e+02 8 1.69353877e+01 1.02001513e+01 2.21336645e+01 | 1.69353877e+01 1.02001513e+01 2.21336645e+01 9 3.82670410e+01 -3.50129356e+01 -6.07073071e+00 | 3.82670410e+01 -3.50129356e+01 -6.07073071e+00 10 3.60061069e+01 2.29179473e+02 1.26691161e+02 | 3.60061069e+01 2.29179473e+02 1.26691161e+02 11 -8.47872478e+01 -2.17896003e+02 -1.05825344e+02 | -8.47872478e+01 -2.17896003e+02 -1.05825344e+02 12 1.27107805e+02 1.51420340e+02 4.27082702e+01 | 1.27107805e+02 1.51420340e+02 4.27082702e+01 13 -6.43826732e+00 -2.16960528e+02 -6.57686779e+01 | -6.43826732e+00 -2.16960528e+02 -6.57686779e+01 14 4.62438471e+01 -9.53599918e+01 1.84874920e+02 | 4.62438471e+01 -9.53599918e+01 1.84874920e+02 15 -2.56397411e+00 -1.01617047e+01 -3.04887565e+00 | -2.56397411e+00 -1.01617047e+01 -3.04887565e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np (Configuration in file "config-Np.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 7.63671104e-01 1.11384641e-01 6.35924451e-01 4.67145609e-01 -7.75227120e-01 -4.25203354e-01 4.45624758e-01 6.21784829e-01 -6.44051396e-01 Translation vector = 2.93562934e+00 -1.10451089e+00 -1.78158541e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 14250.048705601255 V(Q*r_1,...,Q*r_N) = 14250.048705601255 V(r_1,...,r_N) = 14250.048705601286 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.00999168e+03 3.44947907e+03 -2.50911513e+03 | -7.00999168e+03 3.44947907e+03 -2.50911513e+03 1 6.41041592e+03 -3.36172855e+03 -1.47119454e+02 | 6.41041592e+03 -3.36172855e+03 -1.47119454e+02 2 -6.08947010e+02 2.06848352e+03 -6.45617197e+00 | -6.08947010e+02 2.06848352e+03 -6.45617197e+00 3 2.01189458e+04 1.35304166e+04 -1.09391738e+04 | 2.01189458e+04 1.35304166e+04 -1.09391738e+04 4 -4.26664713e+03 -2.22918788e+03 2.20951174e+03 | -4.26664713e+03 -2.22918788e+03 2.20951174e+03 5 6.29758434e+02 -9.25167459e+02 8.99113229e+02 | 6.29758434e+02 -9.25167459e+02 8.99113229e+02 6 -2.04014330e+04 -7.34743722e+03 1.56480643e+04 | -2.04014330e+04 -7.34743722e+03 1.56480643e+04 7 7.39886562e+02 -7.13362787e+02 2.26139053e+03 | 7.39886562e+02 -7.13362787e+02 2.26139053e+03 8 -1.63438770e+03 -1.69075730e+01 -1.36387842e+03 | -1.63438770e+03 -1.69075730e+01 -1.36387842e+03 9 2.11446162e+03 -5.77662710e+02 -1.81108790e+03 | 2.11446162e+03 -5.77662710e+02 -1.81108790e+03 10 2.72077537e+03 2.67046251e+03 -1.82302666e+03 | 2.72077537e+03 2.67046251e+03 -1.82302666e+03 11 4.53877873e+03 2.31688094e+03 -3.03589486e+03 | 4.53877873e+03 2.31688094e+03 -3.03589486e+03 12 -6.95291284e+03 2.03290595e+03 -1.94038390e+03 | -6.95291284e+03 2.03290595e+03 -1.94038390e+03 13 5.50370012e+03 -3.53476082e+03 2.10558517e+03 | 5.50370012e+03 -3.53476082e+03 2.10558517e+03 14 -2.53751667e+03 -6.89291542e+03 2.63090429e+02 | -2.53751667e+03 -6.89291542e+03 2.63090429e+02 15 6.35113445e+02 -4.69498166e+02 1.89380927e+02 | 6.35113445e+02 -4.69498166e+02 1.89380927e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 3.40681715e-01 -2.38327125e-01 9.09470258e-01 -1.36094731e-01 -9.69650278e-01 -2.03117116e-01 9.30276407e-01 -5.45758226e-02 -3.62777186e-01 Translation vector = 1.64433513e+00 1.71260108e+00 -2.05736820e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -7.313618402285004 V(Q*r_1,...,Q*r_N) = -7.3136184022850035 V(r_1,...,r_N) = -7.313618402285005 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.69406005e-01 -9.12861814e-01 4.85355793e-01 | 6.69406005e-01 -9.12861814e-01 4.85355793e-01 1 -3.27178551e-01 -1.21450718e-01 1.94432083e-01 | -3.27178551e-01 -1.21450718e-01 1.94432083e-01 2 3.47326671e-01 -9.64055128e-01 -9.51005152e-01 | 3.47326671e-01 -9.64055128e-01 -9.51005152e-01 3 -4.39979734e-01 -5.33686640e-01 -1.05189651e+00 | -4.39979734e-01 -5.33686640e-01 -1.05189651e+00 4 8.34265962e-01 1.95369004e-02 2.39909616e-01 | 8.34265962e-01 1.95369004e-02 2.39909616e-01 5 1.34925451e+00 1.45782764e+00 2.42631652e-01 | 1.34925451e+00 1.45782764e+00 2.42631652e-01 6 1.16947722e+00 3.27821553e-01 -5.43166010e-01 | 1.16947722e+00 3.27821553e-01 -5.43166010e-01 7 4.17543957e-01 7.32803667e-01 -7.03535661e-01 | 4.17543957e-01 7.32803667e-01 -7.03535661e-01 8 -7.59097316e-02 -5.79583588e-01 3.94872551e-01 | -7.59097316e-02 -5.79583588e-01 3.94872551e-01 9 -9.36104516e-01 -2.19975962e-01 3.23789787e-01 | -9.36104516e-01 -2.19975962e-01 3.23789787e-01 10 -1.74127008e-01 -7.50262908e-01 1.08174103e-02 | -1.74127008e-01 -7.50262908e-01 1.08174103e-02 11 -8.41647325e-01 1.18579598e-01 -2.35977373e-01 | -8.41647325e-01 1.18579598e-01 -2.35977373e-01 12 3.41466188e-01 2.78120417e-02 1.35564678e+00 | 3.41466188e-01 2.78120417e-02 1.35564678e+00 13 -4.37457189e-01 1.07492872e+00 6.23336112e-01 | -4.37457189e-01 1.07492872e+00 6.23336112e-01 14 -1.19125746e+00 -2.79444082e-01 -4.00975159e-01 | -1.19125746e+00 -2.79444082e-01 -4.00975159e-01 15 -7.05078997e-01 6.02010718e-01 1.57640784e-02 | -7.05078997e-01 6.02010718e-01 1.57640784e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og (Configuration in file "config-Og.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.70497516e-01 2.16904136e-01 -9.37967851e-01 2.58128426e-01 -9.54955086e-01 -1.46391595e-01 -9.27470112e-01 -2.02517602e-01 -3.14302102e-01 Translation vector = 2.41404789e+00 -2.14456105e-01 1.99899619e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 2.6173129485386397 V(Q*r_1,...,Q*r_N) = 2.617312948538633 V(r_1,...,r_N) = 2.617312948538644 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.76561929e-01 4.27953857e-01 8.00939330e-01 | 2.76561929e-01 4.27953857e-01 8.00939330e-01 1 1.11540131e+00 -1.57245574e+00 -8.77405465e-01 | 1.11540131e+00 -1.57245574e+00 -8.77405465e-01 2 6.56869776e-01 8.31804785e-01 1.42016920e-02 | 6.56869776e-01 8.31804785e-01 1.42016920e-02 3 -5.04560901e-01 1.48138861e+00 -1.43455803e+00 | -5.04560901e-01 1.48138861e+00 -1.43455803e+00 4 1.53134851e-01 8.11601017e-02 4.53884631e-01 | 1.53134851e-01 8.11601017e-02 4.53884631e-01 5 -5.29818397e-01 -8.60985267e-01 -9.31874084e-02 | -5.29818397e-01 -8.60985267e-01 -9.31874084e-02 6 1.98801234e+00 5.42831048e-01 2.50596799e+00 | 1.98801234e+00 5.42831048e-01 2.50596799e+00 7 -4.48775528e-01 -1.11830771e+00 -1.96798469e+00 | -4.48775528e-01 -1.11830771e+00 -1.96798469e+00 8 -1.31020419e+00 8.56761373e-01 1.26673369e+00 | -1.31020419e+00 8.56761373e-01 1.26673369e+00 9 -3.71025385e+00 1.22044142e+00 -5.40505139e-01 | -3.71025385e+00 1.22044142e+00 -5.40505139e-01 10 3.28505102e-01 1.88236219e+00 -3.40563840e-01 | 3.28505102e-01 1.88236219e+00 -3.40563840e-01 11 -1.24781032e+00 1.12043194e+00 -1.58988735e+00 | -1.24781032e+00 1.12043194e+00 -1.58988735e+00 12 1.21857729e+00 -2.31727158e+00 2.04800360e+00 | 1.21857729e+00 -2.31727158e+00 2.04800360e+00 13 -6.47441399e-01 -9.67374147e-01 4.31061114e-01 | -6.47441399e-01 -9.67374147e-01 4.31061114e-01 14 2.69074475e+00 -9.44228326e-01 7.59592329e-01 | 2.69074475e+00 -9.44228326e-01 7.59592329e-01 15 -2.89427676e-02 -6.64512544e-01 -1.43629245e+00 | -2.89427676e-02 -6.64512544e-01 -1.43629245e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os (Configuration in file "config-Os.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.46231264e-01 -7.43139798e-01 -1.73575327e-01 7.27557870e-01 5.31307547e-01 4.34018244e-01 -2.30314348e-01 -4.06762254e-01 8.84024756e-01 Translation vector = -1.35069167e+00 1.99192708e+00 2.01927287e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 928.6279190703287 V(Q*r_1,...,Q*r_N) = 928.6279190703438 V(r_1,...,r_N) = 928.6279190703452 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.58473607e+01 -3.65948012e+01 1.49158176e+01 | 2.58473607e+01 -3.65948012e+01 1.49158176e+01 1 -2.85767184e+01 -6.64459958e+02 1.91094001e+03 | -2.85767184e+01 -6.64459958e+02 1.91094001e+03 2 7.74887631e+00 -5.14422878e+00 1.62678063e+00 | 7.74887631e+00 -5.14422878e+00 1.62678063e+00 3 4.58391388e+02 2.13432560e+02 -3.48417820e+02 | 4.58391388e+02 2.13432560e+02 -3.48417820e+02 4 -2.83776047e+02 -2.71319974e+02 -2.69871717e+02 | -2.83776047e+02 -2.71319974e+02 -2.69871717e+02 5 -1.23002453e+02 5.52006295e+01 -4.24045817e+01 | -1.23002453e+02 5.52006295e+01 -4.24045817e+01 6 1.93161666e+02 5.34605427e+02 -1.80843906e+03 | 1.93161666e+02 5.34605427e+02 -1.80843906e+03 7 -1.53377206e+01 2.61089052e+02 -3.11194905e+02 | -1.53377206e+01 2.61089052e+02 -3.11194905e+02 8 1.50959442e+02 -6.23722487e+02 -7.10552570e+01 | 1.50959442e+02 -6.23722487e+02 -7.10552570e+01 9 3.09035618e+02 6.72646421e+02 3.48413027e+02 | 3.09035618e+02 6.72646421e+02 3.48413027e+02 10 1.08942632e+02 -2.55593417e+02 3.28125600e+02 | 1.08942632e+02 -2.55593417e+02 3.28125600e+02 11 2.53461716e+01 8.66864415e+01 7.97683807e+01 | 2.53461716e+01 8.66864415e+01 7.97683807e+01 12 -4.52506056e+02 -3.88605705e+01 -2.76348777e+02 | -4.52506056e+02 -3.88605705e+01 -2.76348777e+02 13 -1.87800978e+02 -8.37095460e+01 7.58907517e+01 | -1.87800978e+02 -8.37095460e+01 7.58907517e+01 14 1.25278953e+02 -2.22821863e+03 -2.08455167e+02 | 1.25278953e+02 -2.22821863e+03 -2.08455167e+02 15 -3.13712135e+02 2.38396308e+03 5.76506919e+02 | -3.13712135e+02 2.38396308e+03 5.76506919e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P (Configuration in file "config-P.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -1.87687857e-01 -5.08241693e-01 8.40513920e-01 8.31616977e-01 3.73128966e-01 4.11324664e-01 -5.22672433e-01 7.76186290e-01 3.52630644e-01 Translation vector = -1.89422859e+00 -2.48899758e+00 -2.93927736e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -115.08004256509209 V(Q*r_1,...,Q*r_N) = -115.08004256509209 V(r_1,...,r_N) = -115.08004256509211 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.10150710e+00 6.43450591e+00 3.65214619e+00 | 2.10150710e+00 6.43450591e+00 3.65214619e+00 1 -4.27730891e-01 6.38652944e+00 3.39809978e+00 | -4.27730891e-01 6.38652944e+00 3.39809978e+00 2 4.08869030e+00 1.94319965e+00 1.33288847e+01 | 4.08869030e+00 1.94319965e+00 1.33288847e+01 3 4.02657181e+00 -7.66387649e+00 8.85943050e+00 | 4.02657181e+00 -7.66387649e+00 8.85943050e+00 4 7.96862805e+00 8.54085564e+00 -7.11953686e+00 | 7.96862805e+00 8.54085564e+00 -7.11953686e+00 5 1.16603725e+01 1.10871857e+00 -9.21712752e+00 | 1.16603725e+01 1.10871857e+00 -9.21712752e+00 6 1.38947483e+01 -6.03702115e-01 9.72467618e-01 | 1.38947483e+01 -6.03702115e-01 9.72467618e-01 7 1.01635249e+01 -7.87401063e+00 3.41427521e-02 | 1.01635249e+01 -7.87401063e+00 3.41427521e-02 8 -1.13956595e+01 7.19681548e+00 8.51213914e-02 | -1.13956595e+01 7.19681548e+00 8.51213914e-02 9 -1.41288391e+01 -1.06662163e+00 -3.05213208e+00 | -1.41288391e+01 -1.06662163e+00 -3.05213208e+00 10 -9.58973568e+00 1.68657066e+00 1.15542744e+01 | -9.58973568e+00 1.68657066e+00 1.15542744e+01 11 -8.44820193e+00 -9.31911082e+00 2.35428510e+00 | -8.44820193e+00 -9.31911082e+00 2.35428510e+00 12 -3.44905996e+00 9.35249984e+00 -1.06035191e+01 | -3.44905996e+00 9.35249984e+00 -1.06035191e+01 13 -5.77613805e+00 -6.71054964e+00 -1.27877580e+01 | -5.77613805e+00 -6.71054964e+00 -1.27877580e+01 14 1.44485704e-01 -3.22698480e+00 1.79441520e+00 | 1.44485704e-01 -3.22698480e+00 1.79441520e+00 15 -8.33163546e-01 -6.18483904e+00 -3.25319408e+00 | -8.33163546e-01 -6.18483904e+00 -3.25319408e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa (Configuration in file "config-Pa.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -2.65009244e-01 -6.93541010e-01 6.69903701e-01 3.50853467e-02 -7.01219184e-01 -7.12081930e-01 9.63607347e-01 -1.65204490e-01 2.10162693e-01 Translation vector = 2.29372805e+00 3.54219232e-01 -2.11729657e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 16180.530189885483 V(Q*r_1,...,Q*r_N) = 16180.530189885436 V(r_1,...,r_N) = 16180.530189885496 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.16449789e+02 1.96232069e+03 -1.36608995e+03 | 3.16449789e+02 1.96232069e+03 -1.36608995e+03 1 -4.21307342e+03 -1.09921270e+03 -1.13380479e+03 | -4.21307342e+03 -1.09921270e+03 -1.13380479e+03 2 2.01407169e+02 1.74461504e+03 1.01259469e+02 | 2.01407169e+02 1.74461504e+03 1.01259469e+02 3 8.64274130e+03 2.85741109e+03 1.06117976e+04 | 8.64274130e+03 2.85741109e+03 1.06117976e+04 4 -3.61693546e+02 2.10985800e+03 -2.30130957e+03 | -3.61693546e+02 2.10985800e+03 -2.30130957e+03 5 -6.37600945e+03 -2.87093299e+03 -1.75486106e+03 | -6.37600945e+03 -2.87093299e+03 -1.75486106e+03 6 -9.06247017e+03 2.71908423e+03 -9.94401967e+03 | -9.06247017e+03 2.71908423e+03 -9.94401967e+03 7 -2.47511414e+03 -3.93310895e+03 2.20641957e+03 | -2.47511414e+03 -3.93310895e+03 2.20641957e+03 8 2.70351207e+03 5.18136610e+02 -1.69474608e+03 | 2.70351207e+03 5.18136610e+02 -1.69474608e+03 9 7.70905904e+03 -9.82780926e+02 -3.40284014e+02 | 7.70905904e+03 -9.82780926e+02 -3.40284014e+02 10 2.73820120e+03 1.06126279e+03 3.72818401e+03 | 2.73820120e+03 1.06126279e+03 3.72818401e+03 11 1.28202252e+03 7.52928941e+02 1.51723184e+03 | 1.28202252e+03 7.52928941e+02 1.51723184e+03 12 2.74854213e+03 -5.34579888e+02 -4.74765074e+03 | 2.74854213e+03 -5.34579888e+02 -4.74765074e+03 13 1.04390543e+03 -2.16369817e+04 -1.09552081e+04 | 1.04390543e+03 -2.16369817e+04 -1.09552081e+04 14 -3.93649408e+03 1.96057544e+04 1.43802624e+04 | -3.93649408e+03 1.96057544e+04 1.43802624e+04 15 -9.60985857e+02 -2.27377470e+03 1.69281915e+03 | -9.60985857e+02 -2.27377470e+03 1.69281915e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb (Configuration in file "config-Pb.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -9.60541877e-01 1.87975018e-01 -2.04999255e-01 -1.52007080e-01 -9.72024391e-01 -1.79059853e-01 -2.32923055e-01 -1.40833149e-01 9.62243667e-01 Translation vector = -9.06581536e-01 -2.80228568e+00 1.09311906e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 71.79135225165007 V(Q*r_1,...,Q*r_N) = 71.79135225165007 V(r_1,...,r_N) = 71.79135225164954 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.25776023e-01 -1.71350905e+00 9.13086601e-01 | -4.25776023e-01 -1.71350905e+00 9.13086601e-01 1 -1.51132687e+02 8.91129626e+01 1.10443480e+02 | -1.51132687e+02 8.91129626e+01 1.10443480e+02 2 -8.61068927e+00 9.77142578e+00 -6.42213216e+00 | -8.61068927e+00 9.77142578e+00 -6.42213216e+00 3 -1.02642302e+01 7.28453213e+00 -3.57618507e+01 | -1.02642302e+01 7.28453213e+00 -3.57618507e+01 4 1.78994800e+02 -3.34161744e+01 -8.85793377e+01 | 1.78994800e+02 -3.34161744e+01 -8.85793377e+01 5 -6.35889539e+00 -4.23421714e+01 1.70573771e+01 | -6.35889539e+00 -4.23421714e+01 1.70573771e+01 6 -2.49928094e+00 6.04666672e+00 -5.81951285e+01 | -2.49928094e+00 6.04666672e+00 -5.81951285e+01 7 -2.20090983e+01 -2.37020369e+01 1.04208308e+01 | -2.20090983e+01 -2.37020369e+01 1.04208308e+01 8 9.04993727e+00 1.45998081e+01 -1.02887855e+01 | 9.04993727e+00 1.45998081e+01 -1.02887855e+01 9 -3.53702528e+01 -1.89902702e+00 3.08494260e+01 | -3.53702528e+01 -1.89902702e+00 3.08494260e+01 10 2.61252650e+01 4.93202124e+01 -1.18064398e+01 | 2.61252650e+01 4.93202124e+01 -1.18064398e+01 11 -1.17794744e+02 2.24694528e+01 9.99988703e+01 | -1.17794744e+02 2.24694528e+01 9.99988703e+01 12 4.79273360e+01 1.00993474e+01 -2.04109730e+01 | 4.79273360e+01 1.00993474e+01 -2.04109730e+01 13 -1.29251728e+01 -3.07726215e+01 1.42752185e+01 | -1.29251728e+01 -3.07726215e+01 1.42752185e+01 14 1.68373471e+02 2.15044963e+01 -1.14593413e+02 | 1.68373471e+02 2.15044963e+01 -1.14593413e+02 15 -6.30799821e+01 -9.63633640e+01 6.20997709e+01 | -6.30799821e+01 -9.63633640e+01 6.20997709e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.62862617e-01 5.92862946e-01 4.57303704e-01 7.35875719e-01 -4.03109704e-01 -5.44049165e-01 -1.38203030e-01 6.97148545e-01 -7.03479800e-01 Translation vector = 2.19690931e+00 -1.71971177e+00 1.44422481e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 136.72467444125135 V(Q*r_1,...,Q*r_N) = 136.72467444125135 V(r_1,...,r_N) = 136.72467444125317 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10804527e+01 4.33211884e+00 2.61532870e+00 | -1.10804527e+01 4.33211884e+00 2.61532870e+00 1 3.20414950e+02 3.62788469e+02 4.19227247e+02 | 3.20414950e+02 3.62788469e+02 4.19227247e+02 2 -3.79608626e+00 -8.59703666e-01 6.53362715e-01 | -3.79608626e+00 -8.59703666e-01 6.53362715e-01 3 9.48159599e+00 1.61424463e-01 8.21672285e+00 | 9.48159599e+00 1.61424463e-01 8.21672285e+00 4 2.48033959e+00 -8.44103890e-01 4.33817054e+00 | 2.48033959e+00 -8.44103890e-01 4.33817054e+00 5 1.10322320e+02 -3.33010548e+02 1.67435777e+01 | 1.10322320e+02 -3.33010548e+02 1.67435777e+01 6 -1.39527914e+02 3.19257596e+02 8.57022812e+00 | -1.39527914e+02 3.19257596e+02 8.57022812e+00 7 1.67752214e+01 1.15622911e+01 -6.36347088e+00 | 1.67752214e+01 1.15622911e+01 -6.36347088e+00 8 -3.28396274e+02 -2.83240286e+02 -4.37502331e+02 | -3.28396274e+02 -2.83240286e+02 -4.37502331e+02 9 5.61746411e+00 -1.91186316e+01 -1.24342270e+02 | 5.61746411e+00 -1.91186316e+01 -1.24342270e+02 10 -1.12110503e+02 3.46955175e+01 -1.26309961e+00 | -1.12110503e+02 3.46955175e+01 -1.26309961e+00 11 1.09707445e+02 -3.62623240e+01 -1.41500288e+01 | 1.09707445e+02 -3.62623240e+01 -1.41500288e+01 12 -2.58007570e+01 -9.17165033e+01 9.45757083e+01 | -2.58007570e+01 -9.17165033e+01 9.45757083e+01 13 2.72787874e+01 -7.62258919e+01 1.81065009e+01 | 2.72787874e+01 -7.62258919e+01 1.81065009e+01 14 7.47523495e+00 1.07252917e+02 1.26886127e+01 | 7.47523495e+00 1.07252917e+02 1.26886127e+01 15 1.11586276e+01 1.22765797e+00 -2.11425955e+00 | 1.11586276e+01 1.22765797e+00 -2.11425955e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm (Configuration in file "config-Pm.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.07054598e-01 -6.98227741e-01 -3.79424217e-01 -6.45018825e-01 7.11828848e-01 -2.77939573e-01 4.64150224e-01 7.60112669e-02 -8.82489013e-01 Translation vector = -8.69006139e-01 -1.59217007e+00 2.56503941e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 27680.232262093286 V(Q*r_1,...,Q*r_N) = 27680.23226209322 V(r_1,...,r_N) = 27680.232262093363 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.08440875e+03 2.67136792e+03 1.42716937e+03 | 6.08440875e+03 2.67136792e+03 1.42716937e+03 1 -3.01885350e+03 1.99764226e+04 7.91280232e+03 | -3.01885350e+03 1.99764226e+04 7.91280232e+03 2 1.82269436e+03 -4.44081069e+03 6.53666752e+03 | 1.82269436e+03 -4.44081069e+03 6.53666752e+03 3 1.16140505e+02 -3.43730588e+03 8.43812402e+02 | 1.16140505e+02 -3.43730588e+03 8.43812402e+02 4 3.05996685e+03 1.55404901e+03 1.86627768e+02 | 3.05996685e+03 1.55404901e+03 1.86627768e+02 5 -5.77099628e+03 1.08059988e+04 -1.19335877e+04 | -5.77099628e+03 1.08059988e+04 -1.19335877e+04 6 1.17974767e+04 -5.52729790e+03 1.66312431e+04 | 1.17974767e+04 -5.52729790e+03 1.66312431e+04 7 -1.10377005e+04 -9.32488143e+02 -6.86145897e+02 | -1.10377005e+04 -9.32488143e+02 -6.86145897e+02 8 5.63963085e+03 -1.27578958e+03 -6.15564132e+03 | 5.63963085e+03 -1.27578958e+03 -6.15564132e+03 9 -1.66060817e+03 -2.31990531e+04 -1.43812863e+04 | -1.66060817e+03 -2.31990531e+04 -1.43812863e+04 10 -1.44397218e+03 -2.07509251e+04 -4.90488080e+03 | -1.44397218e+03 -2.07509251e+04 -4.90488080e+03 11 -9.67027963e+02 -1.46129597e+03 -4.80152332e+02 | -9.67027963e+02 -1.46129597e+03 -4.80152332e+02 12 9.87400116e+03 2.56622717e+04 5.72029246e+03 | 9.87400116e+03 2.56622717e+04 5.72029246e+03 13 -7.23864662e+03 2.05808381e+03 -3.41331408e+03 | -7.23864662e+03 2.05808381e+03 -3.41331408e+03 14 3.86356974e+03 -8.24102681e+02 3.54225659e+03 | 3.86356974e+03 -8.24102681e+02 3.54225659e+03 15 -1.11200836e+04 -8.79124818e+02 -8.45863179e+02 | -1.11200836e+04 -8.79124818e+02 -8.45863179e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po (Configuration in file "config-Po.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 9.14184011e-01 2.21235289e-01 3.39591726e-01 2.46798018e-01 -9.68489938e-01 -3.34361815e-02 3.21493906e-01 1.14377387e-01 -9.39978447e-01 Translation vector = -1.23449589e+00 -2.60662023e+00 -1.24545384e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 65.91720684701986 V(Q*r_1,...,Q*r_N) = 65.91720684702013 V(r_1,...,r_N) = 65.91720684701983 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.94381234e+00 -1.47483078e+00 -7.79042306e-01 | 2.94381234e+00 -1.47483078e+00 -7.79042306e-01 1 -8.78430333e+00 3.49001863e+01 3.76952781e+00 | -8.78430333e+00 3.49001863e+01 3.76952781e+00 2 -5.14437181e+01 2.42217043e+01 3.79558865e+01 | -5.14437181e+01 2.42217043e+01 3.79558865e+01 3 9.12813788e+01 -5.49717136e+01 1.69676429e+01 | 9.12813788e+01 -5.49717136e+01 1.69676429e+01 4 -2.58128010e+01 7.50632127e-01 5.90635901e+00 | -2.58128010e+01 7.50632127e-01 5.90635901e+00 5 -4.19781968e+01 -3.21795017e+02 -3.66049150e+02 | -4.19781968e+01 -3.21795017e+02 -3.66049150e+02 6 8.08314997e+01 2.87283641e+02 3.77187244e+02 | 8.08314997e+01 2.87283641e+02 3.77187244e+02 7 -1.81573582e+01 3.47345325e+00 4.03539590e+01 | -1.81573582e+01 3.47345325e+00 4.03539590e+01 8 -9.04504729e+01 4.76702765e+01 1.96806970e+01 | -9.04504729e+01 4.76702765e+01 1.96806970e+01 9 6.84003756e+01 1.35190741e+02 -2.03191716e+02 | 6.84003756e+01 1.35190741e+02 -2.03191716e+02 10 -2.10887942e+01 4.77437561e+01 -3.56717726e+01 | -2.10887942e+01 4.77437561e+01 -3.56717726e+01 11 1.40641012e-01 1.73174728e+00 5.15803282e-01 | 1.40641012e-01 1.73174728e+00 5.15803282e-01 12 -8.53421862e+01 -1.31602083e+02 4.08461875e+01 | -8.53421862e+01 -1.31602083e+02 4.08461875e+01 13 -2.19871933e+00 -9.46296471e+00 -3.77521703e+00 | -2.19871933e+00 -9.46296471e+00 -3.77521703e+00 14 7.28810292e+01 -5.76510683e+01 1.08619284e+02 | 7.28810292e+01 -5.76510683e+01 1.08619284e+02 15 2.87778136e+01 -6.00846050e+00 -4.23356931e+01 | 2.87778136e+01 -6.00846050e+00 -4.23356931e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr (Configuration in file "config-Pr.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.10004582e-01 3.47665641e-02 5.85392060e-01 -9.62101783e-02 9.92593385e-01 7.41752863e-02 -5.78477466e-01 -1.16402996e-01 8.07350087e-01 Translation vector = 1.12555288e+00 7.91848698e-01 -2.82413009e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 19285.96351965117 V(Q*r_1,...,Q*r_N) = 19285.963519651188 V(r_1,...,r_N) = 19285.963519651163 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.52317628e+03 -3.14690300e+03 -6.63347346e+02 | -6.52317628e+03 -3.14690300e+03 -6.63347346e+02 1 5.57997343e+03 3.33999695e+03 -1.76980827e+03 | 5.57997343e+03 3.33999695e+03 -1.76980827e+03 2 -5.28576933e+03 -6.04980930e+03 -1.30763922e+03 | -5.28576933e+03 -6.04980930e+03 -1.30763922e+03 3 6.48298132e+03 3.32760586e+03 -4.19917574e+03 | 6.48298132e+03 3.32760586e+03 -4.19917574e+03 4 -8.35394703e+03 -3.65668151e+03 -2.28933379e+03 | -8.35394703e+03 -3.65668151e+03 -2.28933379e+03 5 6.68598168e+03 1.43367820e+04 -1.61647976e+04 | 6.68598168e+03 1.43367820e+04 -1.61647976e+04 6 -5.31291430e+03 -3.04830362e+03 -1.59554914e+03 | -5.31291430e+03 -3.04830362e+03 -1.59554914e+03 7 5.09772778e+03 4.33320466e+03 -3.06213275e+02 | 5.09772778e+03 4.33320466e+03 -3.06213275e+02 8 -2.97537833e+03 -3.57877887e+03 3.77895514e+03 | -2.97537833e+03 -3.57877887e+03 3.77895514e+03 9 3.26260013e+03 1.56558898e+01 6.77464142e+03 | 3.26260013e+03 1.56558898e+01 6.77464142e+03 10 -5.85477648e+03 -9.12036165e+03 -1.73894587e+02 | -5.85477648e+03 -9.12036165e+03 -1.73894587e+02 11 1.22805281e+04 3.27120447e+03 2.75285284e+03 | 1.22805281e+04 3.27120447e+03 2.75285284e+03 12 -6.33163337e+03 -1.01781593e+04 1.76226962e+04 | -6.33163337e+03 -1.01781593e+04 1.76226962e+04 13 4.25310192e+03 3.75637512e+03 9.59432503e+02 | 4.25310192e+03 3.75637512e+03 9.59432503e+02 14 -3.28554927e+03 6.05773898e+03 -3.40174184e+03 | -3.28554927e+03 6.05773898e+03 -3.40174184e+03 15 2.80249990e+02 3.40433269e+02 -1.70772199e+01 | 2.80249990e+02 3.40433269e+02 -1.70772199e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt (Configuration in file "config-Pt.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 1.95664711e-01 1.58706901e-01 -9.67743479e-01 -7.88384375e-01 6.12349370e-01 -5.89773341e-02 5.83237000e-01 7.74493621e-01 2.44937204e-01 Translation vector = -8.48118585e-01 3.71996106e-01 3.00198570e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -3.968245632971632 V(Q*r_1,...,Q*r_N) = -3.9682456329709943 V(r_1,...,r_N) = -3.9682456329700155 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.24122340e+00 -2.17421837e+00 5.19112744e+00 | -2.24122340e+00 -2.17421837e+00 5.19112744e+00 1 -7.43275350e+01 1.78008051e+01 -5.58445755e+01 | -7.43275350e+01 1.78008051e+01 -5.58445755e+01 2 -6.36863822e+00 5.81464647e+00 4.93761499e+00 | -6.36863822e+00 5.81464647e+00 4.93761499e+00 3 2.51378732e+02 -2.48181623e+02 -1.19998244e+02 | 2.51378732e+02 -2.48181623e+02 -1.19998244e+02 4 3.67476736e+01 8.14963163e+00 -8.16819258e+01 | 3.67476736e+01 8.14963163e+00 -8.16819258e+01 5 1.40104756e+01 -2.40550535e+01 1.11296141e+02 | 1.40104756e+01 -2.40550535e+01 1.11296141e+02 6 7.94800198e+01 5.19459022e+00 3.62029870e+01 | 7.94800198e+01 5.19459022e+00 3.62029870e+01 7 4.72301112e+01 5.91397804e+00 2.96944448e+01 | 4.72301112e+01 5.91397804e+00 2.96944448e+01 8 6.17756412e+01 3.96001855e+01 -1.71961071e+02 | 6.17756412e+01 3.96001855e+01 -1.71961071e+02 9 -6.89220307e+01 -6.18197476e+00 1.91963343e+02 | -6.89220307e+01 -6.18197476e+00 1.91963343e+02 10 3.95281258e+01 -9.34840191e+00 -6.91903362e+01 | 3.95281258e+01 -9.34840191e+00 -6.91903362e+01 11 -6.43451600e+01 -9.45381467e+01 4.15212687e+01 | -6.43451600e+01 -9.45381467e+01 4.15212687e+01 12 -5.44475009e+01 -3.61157946e+00 -3.24411788e+01 | -5.44475009e+01 -3.61157946e+00 -3.24411788e+01 13 5.22833912e+00 -6.71849253e+00 -1.37274240e+00 | 5.22833912e+00 -6.71849253e+00 -1.37274240e+00 14 -2.24805789e+02 2.93555477e+02 3.40658372e+01 | -2.24805789e+02 2.93555477e+02 3.40658372e+01 15 -3.99212415e+01 1.87801763e+01 7.76173099e+01 | -3.99212415e+01 1.87801763e+01 7.76173099e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu (Configuration in file "config-Pu.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 5.13410861e-01 7.28591713e-02 -8.55044343e-01 3.18167175e-01 -9.41535919e-01 1.10814085e-01 -7.96981139e-01 -3.28940198e-01 -5.06576164e-01 Translation vector = -7.22460871e-01 2.18265810e+00 -2.14094799e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 2327.8119394405085 V(Q*r_1,...,Q*r_N) = 2327.8119394405085 V(r_1,...,r_N) = 2327.811939440513 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.66687701e+00 3.80983680e+01 5.91803108e+01 | -2.66687701e+00 3.80983680e+01 5.91803108e+01 1 -7.23303876e+02 4.00975459e+02 4.93337512e+02 | -7.23303876e+02 4.00975459e+02 4.93337512e+02 2 3.24319722e+02 4.40266431e+02 8.49170188e+02 | 3.24319722e+02 4.40266431e+02 8.49170188e+02 3 -2.39733640e+02 1.59558806e+03 -2.25296865e+03 | -2.39733640e+02 1.59558806e+03 -2.25296865e+03 4 1.07869359e+02 -2.53363151e+02 2.81299790e+02 | 1.07869359e+02 -2.53363151e+02 2.81299790e+02 5 4.46403510e+02 -1.14262405e+03 5.73543915e+02 | 4.46403510e+02 -1.14262405e+03 5.73543915e+02 6 1.58404412e+03 -2.10541074e+03 1.40449651e+03 | 1.58404412e+03 -2.10541074e+03 1.40449651e+03 7 1.55075605e+01 -2.60697144e+02 -6.47959386e+02 | 1.55075605e+01 -2.60697144e+02 -6.47959386e+02 8 1.39809316e+02 3.55372186e+02 8.31508405e+02 | 1.39809316e+02 3.55372186e+02 8.31508405e+02 9 -3.45575212e+02 -1.05696418e+02 -8.12097653e+02 | -3.45575212e+02 -1.05696418e+02 -8.12097653e+02 10 -6.45879328e+02 5.27600887e+02 1.37064476e+02 | -6.45879328e+02 5.27600887e+02 1.37064476e+02 11 -1.96992975e+01 1.55294707e+02 -6.81346671e+01 | -1.96992975e+01 1.55294707e+02 -6.81346671e+01 12 -4.66413669e+01 -1.54208285e+02 1.49055387e+02 | -4.66413669e+01 -1.54208285e+02 1.49055387e+02 13 -2.13654701e+03 -2.07011591e+03 -2.10870412e+02 | -2.13654701e+03 -2.07011591e+03 -2.10870412e+02 14 1.53526174e+03 2.68227777e+03 -6.43679832e+02 | 1.53526174e+03 2.68227777e+03 -6.43679832e+02 15 6.83128213e+00 -1.03358171e+02 -1.42945896e+02 | 6.83128213e+00 -1.03358171e+02 -1.42945896e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra (Configuration in file "config-Ra.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.28134230e-01 7.17791773e-01 5.49068348e-01 -2.09730414e-01 -5.12061817e-01 8.32950088e-01 8.79041657e-01 -4.71770777e-01 -6.86884261e-02 Translation vector = -2.01175654e+00 -2.40575818e+00 1.86460781e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 59169.29245249827 V(Q*r_1,...,Q*r_N) = 59169.29245249827 V(r_1,...,r_N) = 59169.2924524982 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.29384201e+03 -6.83090772e+03 1.16862339e+02 | -8.29384201e+03 -6.83090772e+03 1.16862339e+02 1 -1.36008958e+04 9.49772643e+03 -1.87590355e+04 | -1.36008958e+04 9.49772643e+03 -1.87590355e+04 2 -2.88562086e+04 -4.31225776e+03 2.48640694e+03 | -2.88562086e+04 -4.31225776e+03 2.48640694e+03 3 3.01077632e+04 -3.43806682e+03 1.74842296e+04 | 3.01077632e+04 -3.43806682e+03 1.74842296e+04 4 -3.61094670e+03 -1.61868142e+03 -1.88241820e+03 | -3.61094670e+03 -1.61868142e+03 -1.88241820e+03 5 1.09676774e+04 -2.03603203e+04 -1.85419887e+03 | 1.09676774e+04 -2.03603203e+04 -1.85419887e+03 6 5.16526589e+02 -3.39224217e+04 6.97470060e+02 | 5.16526589e+02 -3.39224217e+04 6.97470060e+02 7 1.16681051e+04 -1.56254704e+04 5.16645683e+03 | 1.16681051e+04 -1.56254704e+04 5.16645683e+03 8 1.33820054e+02 1.23095108e+04 -2.75527267e+03 | 1.33820054e+02 1.23095108e+04 -2.75527267e+03 9 9.29502015e+03 2.26947385e+04 3.84763217e+03 | 9.29502015e+03 2.26947385e+04 3.84763217e+03 10 -1.06469641e+04 2.16012965e+04 1.72720109e+04 | -1.06469641e+04 2.16012965e+04 1.72720109e+04 11 4.69295136e+03 1.92901975e+04 2.06100532e+04 | 4.69295136e+03 1.92901975e+04 2.06100532e+04 12 -1.38807110e+04 4.99522610e+03 -2.31009574e+04 | -1.38807110e+04 4.99522610e+03 -2.31009574e+04 13 7.47226759e+03 1.33739780e+03 -2.54001884e+03 | 7.47226759e+03 1.33739780e+03 -2.54001884e+03 14 -2.74715738e+04 -7.03746453e+03 -2.17257317e+04 | -2.74715738e+04 -7.03746453e+03 -2.17257317e+04 15 3.15070105e+04 1.41949696e+03 4.93651117e+03 | 3.15070105e+04 1.41949696e+03 4.93651117e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb (Configuration in file "config-Rb.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.04985492e-01 -4.89364079e-01 8.47646003e-01 -9.33887584e-01 1.61442971e-01 3.19045681e-01 -2.92975985e-01 -8.57005814e-01 -4.23917571e-01 Translation vector = -1.28397050e+00 2.05782620e+00 -1.99659096e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 10473.646601932238 V(Q*r_1,...,Q*r_N) = 10473.646601932238 V(r_1,...,r_N) = 10473.6466019322 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.66941699e+02 6.00963968e+02 1.99899822e+03 | -8.66941699e+02 6.00963968e+02 1.99899822e+03 1 -7.68796914e+03 -3.84708770e+03 -4.84092089e+03 | -7.68796914e+03 -3.84708770e+03 -4.84092089e+03 2 -4.57223231e+02 -1.68856201e+03 1.24763993e+03 | -4.57223231e+02 -1.68856201e+03 1.24763993e+03 3 -7.73776518e+02 -2.37412436e+03 -1.98200229e+01 | -7.73776518e+02 -2.37412436e+03 -1.98200229e+01 4 -1.71060151e+03 1.05791991e+03 1.37389300e+03 | -1.71060151e+03 1.05791991e+03 1.37389300e+03 5 -4.00482970e+03 -2.65214203e+03 -3.95352474e+03 | -4.00482970e+03 -2.65214203e+03 -3.95352474e+03 6 -5.41011396e+02 -1.11123310e+03 -1.30248041e+02 | -5.41011396e+02 -1.11123310e+03 -1.30248041e+02 7 -2.76142532e+03 -1.82828568e+03 -4.64710289e+02 | -2.76142532e+03 -1.82828568e+03 -4.64710289e+02 8 6.13814168e+03 6.61606875e+03 4.45883913e+03 | 6.13814168e+03 6.61606875e+03 4.45883913e+03 9 1.40809123e+03 8.70024709e+02 -4.13362648e+02 | 1.40809123e+03 8.70024709e+02 -4.13362648e+02 10 4.09313845e+03 -1.71595453e+03 1.54061468e+03 | 4.09313845e+03 -1.71595453e+03 1.54061468e+03 11 3.79271462e+03 -1.77058471e+03 -6.36877855e+01 | 3.79271462e+03 -1.77058471e+03 -6.36877855e+01 12 2.61561592e+03 5.01516331e+03 2.09111836e+03 | 2.61561592e+03 5.01516331e+03 2.09111836e+03 13 3.85065377e+02 4.38326122e+02 -1.11399151e+03 | 3.85065377e+02 4.38326122e+02 -1.11399151e+03 14 -1.89428745e+03 3.52960119e+03 4.41758548e+03 | -1.89428745e+03 3.52960119e+03 4.41758548e+03 15 2.26529869e+03 -1.14009381e+03 -6.12842286e+03 | 2.26529869e+03 -1.14009381e+03 -6.12842286e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re (Configuration in file "config-Re.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 3.95898806e-01 -1.47652024e-01 9.06345969e-01 5.74627594e-01 8.09703551e-01 -1.19093607e-01 -7.16287138e-01 5.67960420e-01 4.05405596e-01 Translation vector = -2.30927460e+00 1.26710922e+00 -1.71210089e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 1272.7811021793584 V(Q*r_1,...,Q*r_N) = 1272.7811021793584 V(r_1,...,r_N) = 1272.7811021793536 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.47903755e+02 -4.83030134e+02 -4.06754184e+01 | -3.47903755e+02 -4.83030134e+02 -4.06754184e+01 1 6.42667226e+02 4.29539921e+02 2.43886531e+03 | 6.42667226e+02 4.29539921e+02 2.43886531e+03 2 -3.61312911e+02 -1.41079187e+02 -2.60097474e+03 | -3.61312911e+02 -1.41079187e+02 -2.60097474e+03 3 -1.09504620e+01 5.86295834e+01 -1.61644247e+02 | -1.09504620e+01 5.86295834e+01 -1.61644247e+02 4 -4.21286194e+02 -3.91883234e+02 1.84325346e+02 | -4.21286194e+02 -3.91883234e+02 1.84325346e+02 5 3.64968804e+02 6.14524049e+02 9.05778153e+02 | 3.64968804e+02 6.14524049e+02 9.05778153e+02 6 -2.84120533e+02 -3.34554502e+01 -8.85590937e+02 | -2.84120533e+02 -3.34554502e+01 -8.85590937e+02 7 1.82315534e+01 1.57053531e+01 -3.31265425e+00 | 1.82315534e+01 1.57053531e+01 -3.31265425e+00 8 -4.20472953e+02 -6.15783841e+02 1.12122091e+02 | -4.20472953e+02 -6.15783841e+02 1.12122091e+02 9 6.63707269e+02 5.05868958e+02 1.06655424e+03 | 6.63707269e+02 5.05868958e+02 1.06655424e+03 10 1.07077202e+00 -1.59648456e+02 -1.16120237e+03 | 1.07077202e+00 -1.59648456e+02 -1.16120237e+03 11 8.76341991e+01 -1.47555324e+01 -1.53936384e+00 | 8.76341991e+01 -1.47555324e+01 -1.53936384e+00 12 -1.26151746e+03 -1.74006706e+03 1.53197041e+02 | -1.26151746e+03 -1.74006706e+03 1.53197041e+02 13 1.24035105e+03 1.76754108e+03 2.36412226e+01 | 1.24035105e+03 1.76754108e+03 2.36412226e+01 14 7.75886535e+01 1.52425558e+02 -4.19960280e+01 | 7.75886535e+01 1.52425558e+02 -4.19960280e+01 15 1.13447338e+01 3.54683894e+01 1.24523476e+01 | 1.13447338e+01 3.54683894e+01 1.24523476e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf (Configuration in file "config-Rf.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.30896950e-01 4.81781210e-01 -7.63029936e-01 9.02396718e-01 -2.32696909e-01 3.62673838e-01 -2.82526661e-03 -8.44830761e-01 -5.35026171e-01 Translation vector = -2.41912775e+00 -1.11014921e+00 -1.66883014e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 1736.7509164795408 V(Q*r_1,...,Q*r_N) = 1736.7509164795408 V(r_1,...,r_N) = 1736.7509164795547 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.63602635e+02 -3.43455649e+03 4.07362228e+03 | -2.63602635e+02 -3.43455649e+03 4.07362228e+03 1 6.16493565e+01 3.18190041e+03 -4.31872231e+03 | 6.16493565e+01 3.18190041e+03 -4.31872231e+03 2 4.17687806e+02 2.55692672e+01 5.73817922e+02 | 4.17687806e+02 2.55692672e+01 5.73817922e+02 3 3.12329224e+01 2.77863894e+02 -1.62164541e+02 | 3.12329224e+01 2.77863894e+02 -1.62164541e+02 4 1.67241081e+02 -1.58330943e+02 -4.38241928e+01 | 1.67241081e+02 -1.58330943e+02 -4.38241928e+01 5 2.47500276e+03 9.13622180e+02 -7.64434739e+02 | 2.47500276e+03 9.13622180e+02 -7.64434739e+02 6 3.38323504e+01 -1.42470590e+02 9.39419260e+01 | 3.38323504e+01 -1.42470590e+02 9.39419260e+01 7 1.87179409e+01 1.07628313e+02 -1.57123375e+02 | 1.87179409e+01 1.07628313e+02 -1.57123375e+02 8 -2.51394320e+02 -1.07213829e+02 8.23366786e+01 | -2.51394320e+02 -1.07213829e+02 8.23366786e+01 9 -3.64489991e+02 -3.04536117e+02 -6.55570964e+02 | -3.64489991e+02 -3.04536117e+02 -6.55570964e+02 10 5.25550722e+01 4.13103837e+02 7.12284538e+02 | 5.25550722e+01 4.13103837e+02 7.12284538e+02 11 1.16346633e+01 1.10876662e+02 -7.99680552e+01 | 1.16346633e+01 1.10876662e+02 -7.99680552e+01 12 -2.39852671e+03 -1.13257634e+03 9.11634880e+02 | -2.39852671e+03 -1.13257634e+03 9.11634880e+02 13 -1.63406645e+02 6.89838814e+01 -3.56243957e+02 | -1.63406645e+02 6.89838814e+01 -3.56243957e+02 14 4.30676711e+01 -1.69347394e+02 5.68219527e+02 | 4.30676711e+01 -1.69347394e+02 5.68219527e+02 15 1.28798683e+02 3.49483249e+02 -4.77805613e+02 | 1.28798683e+02 3.49483249e+02 -4.77805613e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg (Configuration in file "config-Rg.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -2.52790624e-01 -7.51919689e-01 -6.08862613e-01 -2.94817604e-01 -5.39510575e-01 7.88676689e-01 -9.21509349e-01 3.78873489e-01 -8.52959465e-02 Translation vector = 7.51508369e-01 2.92942667e+00 -8.50469853e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -64.1081014636192 V(Q*r_1,...,Q*r_N) = -64.1081014636192 V(r_1,...,r_N) = -64.10810146361914 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.35621083e+00 -6.16603520e-02 -1.21788593e+00 | -5.35621083e+00 -6.16603520e-02 -1.21788593e+00 1 -6.61666134e+00 2.29826155e+00 -1.31865142e+01 | -6.61666134e+00 2.29826155e+00 -1.31865142e+01 2 -4.12223690e+00 1.50371478e+00 1.57062438e+00 | -4.12223690e+00 1.50371478e+00 1.57062438e+00 3 -1.58204562e+00 2.11628392e+00 6.51430257e+00 | -1.58204562e+00 2.11628392e+00 6.51430257e+00 4 -3.66913740e-01 -4.22423663e+00 4.75607359e+00 | -3.66913740e-01 -4.22423663e+00 4.75607359e+00 5 3.42278271e+00 3.70346427e+00 -5.66914913e+00 | 3.42278271e+00 3.70346427e+00 -5.66914913e+00 6 -1.57113695e+00 6.23306905e+00 9.28928809e-01 | -1.57113695e+00 6.23306905e+00 9.28928809e-01 7 -8.12632182e-01 -1.99067148e+01 -8.77597396e+00 | -8.12632182e-01 -1.99067148e+01 -8.77597396e+00 8 1.78050141e+01 -9.08189074e-01 7.49773185e+00 | 1.78050141e+01 -9.08189074e-01 7.49773185e+00 9 -2.13717112e+01 -4.91171995e+00 -5.21570751e+00 | -2.13717112e+01 -4.91171995e+00 -5.21570751e+00 10 -6.27111884e-01 -5.60729318e+00 1.17840285e+00 | -6.27111884e-01 -5.60729318e+00 1.17840285e+00 11 2.46571007e+00 -3.65937091e+00 5.56044304e+00 | 2.46571007e+00 -3.65937091e+00 5.56044304e+00 12 3.81017108e+01 1.01359077e+00 1.23895877e+01 | 3.81017108e+01 1.01359077e+00 1.23895877e+01 13 -3.42690223e+01 -2.14912073e+00 -1.77387505e+01 | -3.42690223e+01 -2.14912073e+00 -1.77387505e+01 14 3.66959714e+01 2.29672176e+01 1.93474816e+01 | 3.66959714e+01 2.29672176e+01 1.93474816e+01 15 -2.17955062e+01 1.59270372e+00 -7.93959519e+00 | -2.17955062e+01 1.59270372e+00 -7.93959519e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh (Configuration in file "config-Rh.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 9.12927749e-01 1.57291879e-01 3.76592869e-01 -3.93504346e-01 5.83986321e-01 7.10010075e-01 -1.08246265e-01 -7.96378831e-01 5.95032356e-01 Translation vector = 1.50371077e+00 5.38976074e-01 2.70517340e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 81.11534817419272 V(Q*r_1,...,Q*r_N) = 81.11534817419272 V(r_1,...,r_N) = 81.11534817419276 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.93494519e+02 -1.66299240e+02 7.74929964e+01 | -2.93494519e+02 -1.66299240e+02 7.74929964e+01 1 2.64371399e+02 2.24013821e+02 -1.06441829e+02 | 2.64371399e+02 2.24013821e+02 -1.06441829e+02 2 2.27556233e+01 -7.34582120e+01 -1.75855343e+00 | 2.27556233e+01 -7.34582120e+01 -1.75855343e+00 3 -3.04510946e+00 -1.84257492e+01 2.77146930e+01 | -3.04510946e+00 -1.84257492e+01 2.77146930e+01 4 -5.32663716e+00 -1.42674108e+00 -3.52829503e-01 | -5.32663716e+00 -1.42674108e+00 -3.52829503e-01 5 -6.65265093e+00 1.38396193e+02 -6.12818510e+00 | -6.65265093e+00 1.38396193e+02 -6.12818510e+00 6 1.60693970e+00 -1.37658954e+02 3.53125148e+00 | 1.60693970e+00 -1.37658954e+02 3.53125148e+00 7 1.11470076e+01 3.00815061e+01 -2.15937410e+01 | 1.11470076e+01 3.00815061e+01 -2.15937410e+01 8 -1.46704959e+02 -5.74616079e+01 6.90723750e+01 | -1.46704959e+02 -5.74616079e+01 6.90723750e+01 9 9.40696149e+00 1.94372231e+02 3.94006236e+02 | 9.40696149e+00 1.94372231e+02 3.94006236e+02 10 1.21045013e+01 -4.86566149e+01 8.94274371e+00 | 1.21045013e+01 -4.86566149e+01 8.94274371e+00 11 6.21805309e+00 -3.62780275e-01 2.22727751e+00 | 6.21805309e+00 -3.62780275e-01 2.22727751e+00 12 -1.35090584e+02 -3.33814814e+01 -1.43241852e+01 | -1.35090584e+02 -3.33814814e+01 -1.43241852e+01 13 9.08660048e+01 7.32267200e+01 -2.76490252e+01 | 9.08660048e+01 7.32267200e+01 -2.76490252e+01 14 1.77364727e+02 -1.20265396e+02 -4.05190822e+02 | 1.77364727e+02 -1.20265396e+02 -4.05190822e+02 15 -5.52675708e+00 -2.69369541e+00 4.51596917e-01 | -5.52675708e+00 -2.69369541e+00 4.51596917e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn (Configuration in file "config-Rn.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 5.87960020e-02 -5.04130576e-01 8.61623695e-01 4.16665582e-01 -7.71945758e-01 -4.80093262e-01 9.07156449e-01 3.87236503e-01 1.64666535e-01 Translation vector = 2.15851908e+00 2.20066505e+00 -6.06195596e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 5.354707837322773 V(Q*r_1,...,Q*r_N) = 5.354707837322773 V(r_1,...,r_N) = 5.354707837322717 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.85426306e-02 3.98506045e-01 -1.92521170e+00 | -7.85426306e-02 3.98506045e-01 -1.92521170e+00 1 2.67426356e+00 -1.72991543e+01 -3.34282818e-02 | 2.67426356e+00 -1.72991543e+01 -3.34282818e-02 2 -2.84808156e+00 1.68390644e+01 1.67092332e+00 | -2.84808156e+00 1.68390644e+01 1.67092332e+00 3 -2.05131396e-01 3.24477538e+00 3.25135431e-01 | -2.05131396e-01 3.24477538e+00 3.25135431e-01 4 -2.05233956e-01 1.76694309e-01 -3.75494395e-01 | -2.05233956e-01 1.76694309e-01 -3.75494395e-01 5 -6.66465949e-01 -2.77939947e+00 -3.14888732e-01 | -6.66465949e-01 -2.77939947e+00 -3.14888732e-01 6 -1.33449142e+00 2.31647748e+00 3.26396344e-01 | -1.33449142e+00 2.31647748e+00 3.26396344e-01 7 -4.08015083e+00 2.00965086e-01 3.52181800e+00 | -4.08015083e+00 2.00965086e-01 3.52181800e+00 8 -3.03309739e-01 1.01425679e+00 -1.67778244e+00 | -3.03309739e-01 1.01425679e+00 -1.67778244e+00 9 7.37064849e-01 -7.57816495e-01 1.69614449e+00 | 7.37064849e-01 -7.57816495e-01 1.69614449e+00 10 3.12680046e-01 1.13170495e-01 1.02645309e-01 | 3.12680046e-01 1.13170495e-01 1.02645309e-01 11 7.02523172e-01 6.37716534e-01 -2.65009747e-02 | 7.02523172e-01 6.37716534e-01 -2.65009747e-02 12 2.95850976e-01 -4.33059875e-01 -6.46873831e-01 | 2.95850976e-01 -4.33059875e-01 -6.46873831e-01 13 3.47193932e-01 -2.32188513e+00 -7.77643411e-01 | 3.47193932e-01 -2.32188513e+00 -7.77643411e-01 14 3.21120354e+00 7.25402931e-01 -5.25618096e+00 | 3.21120354e+00 7.25402931e-01 -5.25618096e+00 15 1.44062741e+00 -2.07571415e+00 3.39094183e+00 | 1.44062741e+00 -2.07571415e+00 3.39094183e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru (Configuration in file "config-Ru.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -9.58787422e-01 2.48129675e-01 -1.38413672e-01 -2.77125610e-02 4.03166239e-01 9.14707056e-01 2.82769684e-01 8.80845417e-01 -3.79674410e-01 Translation vector = 2.26840073e+00 -2.14913596e+00 -3.24310300e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 174.86821775752955 V(Q*r_1,...,Q*r_N) = 174.8682177575292 V(r_1,...,r_N) = 174.8682177575286 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.78554233e+01 -7.99846186e+01 -4.64722668e+01 | 4.78554233e+01 -7.99846186e+01 -4.64722668e+01 1 1.16455908e+01 1.82003029e+02 2.44378860e+01 | 1.16455908e+01 1.82003029e+02 2.44378860e+01 2 2.04345197e+01 -3.14700568e+02 -1.25001974e+02 | 2.04345197e+01 -3.14700568e+02 -1.25001974e+02 3 -1.52283395e+02 1.84917125e+02 1.14310011e+02 | -1.52283395e+02 1.84917125e+02 1.14310011e+02 4 1.02681640e+02 -7.93626632e+01 -2.95634570e+01 | 1.02681640e+02 -7.93626632e+01 -2.95634570e+01 5 4.12013159e+02 5.86788858e+02 6.20800767e+01 | 4.12013159e+02 5.86788858e+02 6.20800767e+01 6 -4.68002337e+02 -5.28258892e+02 4.36005408e+01 | -4.68002337e+02 -5.28258892e+02 4.36005408e+01 7 -3.39396545e+01 -2.00277750e+01 5.99496557e+01 | -3.39396545e+01 -2.00277750e+01 5.99496557e+01 8 1.66572009e+01 -2.04624969e+00 -2.42900322e+01 | 1.66572009e+01 -2.04624969e+00 -2.42900322e+01 9 -1.82925333e+01 3.22890858e+01 6.17073987e-01 | -1.82925333e+01 3.22890858e+01 6.17073987e-01 10 6.13574678e+01 -1.08687396e+02 -9.13358720e+01 | 6.13574678e+01 -1.08687396e+02 -9.13358720e+01 11 -6.06702894e+01 1.07887206e+02 7.07688226e+01 | -6.06702894e+01 1.07887206e+02 7.07688226e+01 12 7.25439376e+01 -8.19444167e+01 -6.50823724e+01 | 7.25439376e+01 -8.19444167e+01 -6.50823724e+01 13 -4.55859112e+01 1.00259635e+02 6.16313947e+01 | -4.55859112e+01 1.00259635e+02 6.16313947e+01 14 4.80253378e+01 -2.26442615e+00 -6.45571364e+01 | 4.80253378e+01 -2.26442615e+00 -6.45571364e+01 15 -1.44401557e+01 2.31320657e+01 8.90764890e+00 | -1.44401557e+01 2.31320657e+01 8.90764890e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S (Configuration in file "config-S.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -4.41525319e-01 8.69491251e-01 2.21450574e-01 3.04269209e-02 -2.32159193e-01 9.72201785e-01 8.96732733e-01 4.35989763e-01 7.60482203e-02 Translation vector = -2.71848942e+00 1.54730310e+00 2.92015071e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -89.56206592198193 V(Q*r_1,...,Q*r_N) = -89.56206592198193 V(r_1,...,r_N) = -89.56206592198205 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.59283885e+00 2.80498188e+00 5.80601216e+00 | 2.59283885e+00 2.80498188e+00 5.80601216e+00 1 1.45512513e+00 5.49276017e+00 2.17020719e+00 | 1.45512513e+00 5.49276017e+00 2.17020719e+00 2 5.69296566e+00 4.48832459e+00 -1.30776413e-01 | 5.69296566e+00 4.48832459e+00 -1.30776413e-01 3 7.32006900e+00 2.93831834e+00 -6.61810791e+00 | 7.32006900e+00 2.93831834e+00 -6.61810791e+00 4 -2.14162953e+00 6.27023683e+00 3.85335540e+00 | -2.14162953e+00 6.27023683e+00 3.85335540e+00 5 -1.08038790e+01 5.04750206e+00 -1.13195088e+00 | -1.08038790e+01 5.04750206e+00 -1.13195088e+00 6 3.36590502e+00 1.08317770e+01 1.94534955e-01 | 3.36590502e+00 1.08317770e+01 1.94534955e-01 7 -2.73328081e+00 3.11487630e+00 -9.93682204e+00 | -2.73328081e+00 3.11487630e+00 -9.93682204e+00 8 9.24246486e-01 -5.56791952e+00 1.00011744e+01 | 9.24246486e-01 -5.56791952e+00 1.00011744e+01 9 -1.19923059e+00 -1.19111242e+01 5.33060823e+00 | -1.19923059e+00 -1.19111242e+01 5.33060823e+00 10 1.07698230e+01 -5.51088819e+00 1.30581281e+00 | 1.07698230e+01 -5.51088819e+00 1.30581281e+00 11 6.46583045e+00 -7.91841594e+00 -5.86245964e+00 | 6.46583045e+00 -7.91841594e+00 -5.86245964e+00 12 -6.88566911e+00 -1.17014138e+00 8.25022522e+00 | -6.88566911e+00 -1.17014138e+00 8.25022522e+00 13 -8.83482750e+00 -4.99977620e+00 -1.04157577e+00 | -8.83482750e+00 -4.99977620e+00 -1.04157577e+00 14 -1.59115358e-01 -1.31917399e-01 -3.35588865e+00 | -1.59115358e-01 -1.31917399e-01 -3.35588865e+00 15 -5.82917174e+00 -3.77859435e+00 -8.83434902e+00 | -5.82917174e+00 -3.77859435e+00 -8.83434902e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb (Configuration in file "config-Sb.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -3.46603252e-01 3.90254423e-01 -8.52975774e-01 -5.89147606e-02 8.98491906e-01 4.35018789e-01 9.36159835e-01 2.01031790e-01 -2.88428470e-01 Translation vector = -2.51340158e+00 -7.24680507e-01 -1.73990087e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 28.835300707668384 V(Q*r_1,...,Q*r_N) = 28.835300707668384 V(r_1,...,r_N) = 28.83530070766808 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.00314509e+01 -9.99123737e+01 -4.58840994e+01 | 3.00314509e+01 -9.99123737e+01 -4.58840994e+01 1 2.11945609e+02 2.06628542e+02 1.09031416e+02 | 2.11945609e+02 2.06628542e+02 1.09031416e+02 2 1.75800956e+01 -5.30033378e+01 4.68158050e+01 | 1.75800956e+01 -5.30033378e+01 4.68158050e+01 3 3.81272808e+01 -6.93242243e+01 7.24518823e+01 | 3.81272808e+01 -6.93242243e+01 7.24518823e+01 4 6.70730958e+01 3.20599661e+01 -1.44225647e+01 | 6.70730958e+01 3.20599661e+01 -1.44225647e+01 5 3.47048498e+01 1.48836210e+01 5.79056317e+01 | 3.47048498e+01 1.48836210e+01 5.79056317e+01 6 5.71718176e+01 -7.74963959e+01 -3.94522323e+01 | 5.71718176e+01 -7.74963959e+01 -3.94522323e+01 7 1.03123283e+01 1.02138237e+02 1.05979778e+02 | 1.03123283e+01 1.02138237e+02 1.05979778e+02 8 -7.09549172e+01 -5.07453014e+01 -1.53960869e+02 | -7.09549172e+01 -5.07453014e+01 -1.53960869e+02 9 -2.90518648e+01 4.10711036e+01 -4.74193112e+00 | -2.90518648e+01 4.10711036e+01 -4.74193112e+00 10 -2.00306961e+02 -1.38094727e+02 3.78596126e+01 | -2.00306961e+02 -1.38094727e+02 3.78596126e+01 11 -7.30583524e+01 4.12667923e+01 2.55009601e+01 | -7.30583524e+01 4.12667923e+01 2.55009601e+01 12 5.43427744e+00 -4.33369766e+01 -9.61679976e+01 | 5.43427744e+00 -4.33369766e+01 -9.61679976e+01 13 -4.19239818e+01 5.74601492e+01 2.75278540e+01 | -4.19239818e+01 5.74601492e+01 2.75278540e+01 14 4.25614941e+01 -1.10842094e+02 -2.23917417e+02 | 4.25614941e+01 -1.10842094e+02 -2.23917417e+02 15 -9.96462223e+01 1.47247020e+02 9.54741709e+01 | -9.96462223e+01 1.47247020e+02 9.54741709e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc (Configuration in file "config-Sc.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.81458551e-01 -6.58560215e-01 -5.78356384e-01 -8.60825060e-01 -4.79417640e-01 -1.70701326e-01 -1.64857151e-01 5.80049282e-01 -7.97724859e-01 Translation vector = -1.97432345e-01 1.07663505e+00 -2.94473799e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 1766.2391446602408 V(Q*r_1,...,Q*r_N) = 1766.239144660234 V(r_1,...,r_N) = 1766.2391446602328 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.13680981e+02 4.81611097e+02 8.46489030e+01 | 2.13680981e+02 4.81611097e+02 8.46489030e+01 1 -5.03821987e+02 6.10801981e+01 5.42590746e+02 | -5.03821987e+02 6.10801981e+01 5.42590746e+02 2 5.90745513e+02 4.67516287e+02 1.57103186e+02 | 5.90745513e+02 4.67516287e+02 1.57103186e+02 3 2.83516044e+02 -1.42423610e+03 2.81536181e+02 | 2.83516044e+02 -1.42423610e+03 2.81536181e+02 4 2.22856936e+02 4.96213629e+02 2.32135595e+02 | 2.22856936e+02 4.96213629e+02 2.32135595e+02 5 -2.98391354e+02 -4.66486747e+02 -9.08568373e+00 | -2.98391354e+02 -4.66486747e+02 -9.08568373e+00 6 6.14046194e+01 1.30384472e+02 5.04639331e+02 | 6.14046194e+01 1.30384472e+02 5.04639331e+02 7 -1.07729206e+02 -2.53622996e+02 7.13614538e+00 | -1.07729206e+02 -2.53622996e+02 7.13614538e+00 8 4.16329544e+02 7.81836812e+02 -5.30671182e+01 | 4.16329544e+02 7.81836812e+02 -5.30671182e+01 9 -1.58124834e+02 -1.00732933e+03 -1.46397846e+03 | -1.58124834e+02 -1.00732933e+03 -1.46397846e+03 10 6.52162539e+01 6.20236937e+02 -1.41989353e+03 | 6.52162539e+01 6.20236937e+02 -1.41989353e+03 11 2.17122873e+02 -1.68167612e+02 -5.37689070e+02 | 2.17122873e+02 -1.68167612e+02 -5.37689070e+02 12 -5.01709115e+02 6.05946176e+02 1.23049501e+03 | -5.01709115e+02 6.05946176e+02 1.23049501e+03 13 -6.94075615e+02 3.77106338e+02 1.73195397e+02 | -6.94075615e+02 3.77106338e+02 1.73195397e+02 14 5.13311186e+02 5.60461505e+02 6.23669157e+02 | 5.13311186e+02 5.60461505e+02 6.23669157e+02 15 -3.20331838e+02 -1.26255067e+03 -3.53435793e+02 | -3.20331838e+02 -1.26255067e+03 -3.53435793e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se (Configuration in file "config-Se.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -9.18888408e-01 3.82240935e-01 -9.76522497e-02 -7.54455054e-02 7.26996780e-02 9.94496220e-01 3.87236452e-01 9.21198472e-01 -3.79645308e-02 Translation vector = 8.80809209e-02 -1.40997564e+00 2.80603187e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -106.46795088438166 V(Q*r_1,...,Q*r_N) = -106.46795088438166 V(r_1,...,r_N) = -106.46795088438174 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.86387855e+00 6.41620281e-01 -2.82536662e+00 | 1.86387855e+00 6.41620281e-01 -2.82536662e+00 1 2.90792042e+01 3.31614872e+01 1.93459147e+01 | 2.90792042e+01 3.31614872e+01 1.93459147e+01 2 -3.24458057e+01 -1.69369959e+01 -1.12911375e+01 | -3.24458057e+01 -1.69369959e+01 -1.12911375e+01 3 5.11330555e+00 7.07643066e+00 6.20249883e+00 | 5.11330555e+00 7.07643066e+00 6.20249883e+00 4 -6.20912018e-01 3.81965262e+00 2.82857806e+00 | -6.20912018e-01 3.81965262e+00 2.82857806e+00 5 -1.08542816e+01 -1.52041297e+01 2.00709339e+01 | -1.08542816e+01 -1.52041297e+01 2.00709339e+01 6 -1.73095003e+00 1.06856170e+01 -4.18560728e+00 | -1.73095003e+00 1.06856170e+01 -4.18560728e+00 7 2.84802825e+00 2.63248423e+00 -9.25129916e+00 | 2.84802825e+00 2.63248423e+00 -9.25129916e+00 8 -2.38229394e+00 -5.38037070e+00 7.42207091e+00 | -2.38229394e+00 -5.38037070e+00 7.42207091e+00 9 7.09267161e+00 1.09473456e+01 -1.89177957e+01 | 7.09267161e+00 1.09473456e+01 -1.89177957e+01 10 7.05325138e+00 -2.89747236e+00 9.77219933e+00 | 7.05325138e+00 -2.89747236e+00 9.77219933e+00 11 8.85791255e+00 -5.62992023e+00 5.27397073e-01 | 8.85791255e+00 -5.62992023e+00 5.27397073e-01 12 -3.55716908e+00 8.59257568e+00 -3.27009851e+01 | -3.55716908e+00 8.59257568e+00 -3.27009851e+01 13 -6.80826773e+00 -3.47468934e+00 -6.21684831e-01 | -6.80826773e+00 -3.47468934e+00 -6.21684831e-01 14 -6.29871305e+00 -2.26090578e+01 2.10194567e+01 | -6.29871305e+00 -2.26090578e+01 2.10194567e+01 15 2.79014109e+00 -5.42457734e+00 -7.39517327e+00 | 2.79014109e+00 -5.42457734e+00 -7.39517327e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg (Configuration in file "config-Sg.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.19403398e-01 -5.63152330e-01 -5.46990752e-01 -4.25905480e-01 -8.26339527e-01 3.68466428e-01 -6.59502807e-01 4.73700082e-03 -7.51687174e-01 Translation vector = 1.19263874e+00 -2.90463672e+00 -1.01502542e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 123.78676161763288 V(Q*r_1,...,Q*r_N) = 123.7867616176325 V(r_1,...,r_N) = 123.78676161763381 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.07758043e+02 -6.79226401e+01 1.77026569e+02 | 1.07758043e+02 -6.79226401e+01 1.77026569e+02 1 -6.94519895e+01 2.37702959e+02 9.36235203e+01 | -6.94519895e+01 2.37702959e+02 9.36235203e+01 2 3.36714273e+01 2.21444178e+01 3.22780332e+01 | 3.36714273e+01 2.21444178e+01 3.22780332e+01 3 1.72230097e+02 -4.10633619e+02 -5.77308529e+01 | 1.72230097e+02 -4.10633619e+02 -5.77308529e+01 4 -2.45335708e-01 -9.96047697e+00 1.85463188e+01 | -2.45335708e-01 -9.96047697e+00 1.85463188e+01 5 -3.35510501e+01 -2.20639525e+02 1.21988740e+02 | -3.35510501e+01 -2.20639525e+02 1.21988740e+02 6 1.11006236e+02 -2.46269312e+02 1.04454169e+02 | 1.11006236e+02 -2.46269312e+02 1.04454169e+02 7 4.59764004e+02 -9.98323013e+02 2.56503610e+01 | 4.59764004e+02 -9.98323013e+02 2.56503610e+01 8 -1.02854965e+02 1.10063540e+02 -1.45988310e+02 | -1.02854965e+02 1.10063540e+02 -1.45988310e+02 9 -6.70349532e+01 2.96846061e+00 1.66762373e+01 | -6.70349532e+01 2.96846061e+00 1.66762373e+01 10 -5.85820248e+01 4.80013565e+02 -6.19518828e+01 | -5.85820248e+01 4.80013565e+02 -6.19518828e+01 11 4.04186365e+01 -5.42044249e+00 -7.06617579e+01 | 4.04186365e+01 -5.42044249e+00 -7.06617579e+01 12 -2.92409983e+01 2.28690113e+02 2.24548362e+02 | -2.92409983e+01 2.28690113e+02 2.24548362e+02 13 -9.31269920e+01 -7.47624054e+01 -2.19701458e+02 | -9.31269920e+01 -7.47624054e+01 -2.19701458e+02 14 -3.99660610e+02 1.01227829e+03 -1.32973459e+02 | -3.99660610e+02 1.01227829e+03 -1.32973459e+02 15 -7.10995253e+01 -5.99299152e+01 -1.25784590e+02 | -7.10995253e+01 -5.99299152e+01 -1.25784590e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si (Configuration in file "config-Si.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -8.53277208e-02 -2.22450487e-01 9.71202842e-01 -9.88796619e-01 1.38727850e-01 -5.50983603e-02 -1.22476225e-01 -9.65023505e-01 -2.31795621e-01 Translation vector = -5.80574521e-01 -1.11944674e-01 3.08545070e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -76.08734385027194 V(Q*r_1,...,Q*r_N) = -76.08734385027196 V(r_1,...,r_N) = -76.0873438502719 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.23964532e+00 -3.68835157e+00 -5.59079750e+00 | 3.23964532e+00 -3.68835157e+00 -5.59079750e+00 1 1.02348331e+00 2.16372797e-01 -2.11171371e+00 | 1.02348331e+00 2.16372797e-01 -2.11171371e+00 2 3.23386007e+00 1.60810472e+00 -5.28928909e+00 | 3.23386007e+00 1.60810472e+00 -5.28928909e+00 3 2.52635539e+00 8.33340606e+00 -1.81564934e+00 | 2.52635539e+00 8.33340606e+00 -1.81564934e+00 4 5.17257328e+00 -5.42799815e+00 7.83263933e-01 | 5.17257328e+00 -5.42799815e+00 7.83263933e-01 5 2.73240480e+00 -6.10971307e+00 7.75155893e+00 | 2.73240480e+00 -6.10971307e+00 7.75155893e+00 6 9.93216594e+00 1.55130533e+00 -1.24255342e+00 | 9.93216594e+00 1.55130533e+00 -1.24255342e+00 7 3.08359845e+00 6.18306429e+00 6.83188064e+00 | 3.08359845e+00 6.18306429e+00 6.83188064e+00 8 -5.25475782e+00 -2.89506586e+00 -5.84879819e+00 | -5.25475782e+00 -2.89506586e+00 -5.84879819e+00 9 -9.07498991e+00 -1.57350948e+00 -1.51836105e+00 | -9.07498991e+00 -1.57350948e+00 -1.51836105e+00 10 -3.76173957e+00 2.80049945e+00 -4.85939297e+00 | -3.76173957e+00 2.80049945e+00 -4.85939297e+00 11 -4.23548004e+00 4.76500999e+00 -3.15040606e+00 | -4.23548004e+00 4.76500999e+00 -3.15040606e+00 12 -1.48492230e+00 -8.48007521e+00 3.13680838e+00 | -1.48492230e+00 -8.48007521e+00 3.13680838e+00 13 -3.21944504e+00 -2.76709013e+00 6.14206550e+00 | -3.21944504e+00 -2.76709013e+00 6.14206550e+00 14 -1.29549312e+00 1.53262093e+00 1.21151121e+00 | -1.29549312e+00 1.53262093e+00 1.21151121e+00 15 -2.61725877e+00 3.95141991e+00 5.56987273e+00 | -2.61725877e+00 3.95141991e+00 5.56987273e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm (Configuration in file "config-Sm.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -5.81735551e-01 -7.17490769e-01 -3.83132804e-01 8.00927036e-01 -5.87403783e-01 -1.16071865e-01 -1.41773167e-01 -3.74384551e-01 9.16371419e-01 Translation vector = 4.45873006e-01 1.85366442e+00 2.49694411e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 4864.997381878335 V(Q*r_1,...,Q*r_N) = 4864.997381878325 V(r_1,...,r_N) = 4864.9973818783255 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.20385867e+03 2.24357792e+02 -1.80110678e+02 | 1.20385867e+03 2.24357792e+02 -1.80110678e+02 1 -1.22010668e+03 1.48469456e+03 8.66060882e+02 | -1.22010668e+03 1.48469456e+03 8.66060882e+02 2 2.81264371e+03 3.49858279e+02 -1.19862664e+03 | 2.81264371e+03 3.49858279e+02 -1.19862664e+03 3 -1.46626012e+03 4.15692624e+03 -1.27133225e+03 | -1.46626012e+03 4.15692624e+03 -1.27133225e+03 4 6.83703266e+02 -1.67672610e+03 -1.49083416e+03 | 6.83703266e+02 -1.67672610e+03 -1.49083416e+03 5 -7.26666551e+02 -1.69956757e+03 4.06437596e+02 | -7.26666551e+02 -1.69956757e+03 4.06437596e+02 6 5.63166257e+02 1.43429960e+03 -1.32621707e+03 | 5.63166257e+02 1.43429960e+03 -1.32621707e+03 7 -2.20851612e+03 6.29776776e+02 -2.07635926e+03 | -2.20851612e+03 6.29776776e+02 -2.07635926e+03 8 9.46320198e+02 -2.26766787e+02 7.36365573e+02 | 9.46320198e+02 -2.26766787e+02 7.36365573e+02 9 -5.70512753e+02 -7.95343454e+02 1.11031348e+03 | -5.70512753e+02 -7.95343454e+02 1.11031348e+03 10 1.34935668e+03 7.73328379e+02 9.56458274e+02 | 1.34935668e+03 7.73328379e+02 9.56458274e+02 11 -1.85814284e+02 3.24247674e+02 2.11799705e+02 | -1.85814284e+02 3.24247674e+02 2.11799705e+02 12 1.84573512e+03 -8.49979166e+02 2.41808825e+00 | 1.84573512e+03 -8.49979166e+02 2.41808825e+00 13 -2.06670102e+03 1.52965036e+02 2.87940889e+02 | -2.06670102e+03 1.52965036e+02 2.87940889e+02 14 -6.92009752e+02 -4.23113953e+03 2.84858431e+03 | -6.92009752e+02 -4.23113953e+03 2.84858431e+03 15 -2.68196615e+02 -5.09317239e+01 1.17101245e+02 | -2.68196615e+02 -5.09317239e+01 1.17101245e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn (Configuration in file "config-Sn.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.84564008e-02 8.19831562e-01 -5.65731098e-01 -9.09227004e-01 -1.65494635e-01 -3.81991859e-01 -4.06794444e-01 5.48167617e-01 7.30773935e-01 Translation vector = 2.86725752e+00 -1.02076565e+00 7.78765831e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -27.79506672385662 V(Q*r_1,...,Q*r_N) = -27.79506672385662 V(r_1,...,r_N) = -27.795066723857 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.29398996e+00 -3.82971820e+00 1.95337989e+00 | 1.29398996e+00 -3.82971820e+00 1.95337989e+00 1 6.13661415e+01 4.88866029e+01 -8.75537532e+00 | 6.13661415e+01 4.88866029e+01 -8.75537532e+00 2 -1.63947575e+01 4.16569558e+01 -2.54566495e+01 | -1.63947575e+01 4.16569558e+01 -2.54566495e+01 3 -5.95211426e+01 -1.43024978e+02 -6.36462755e+00 | -5.95211426e+01 -1.43024978e+02 -6.36462755e+00 4 2.45912187e+00 8.64934119e-01 -7.39945745e+00 | 2.45912187e+00 8.64934119e-01 -7.39945745e+00 5 1.30525895e+01 3.88393477e+00 3.33294876e-02 | 1.30525895e+01 3.88393477e+00 3.33294876e-02 6 1.07480939e+02 9.26847203e+01 2.24156903e+01 | 1.07480939e+02 9.26847203e+01 2.24156903e+01 7 7.26364648e+01 -3.69203651e+01 -2.37738265e+01 | 7.26364648e+01 -3.69203651e+01 -2.37738265e+01 8 -2.41928036e+01 5.40425289e+01 -1.29178314e+01 | -2.41928036e+01 5.40425289e+01 -1.29178314e+01 9 2.67147588e+00 -3.95580684e+01 3.59523588e+01 | 2.67147588e+00 -3.95580684e+01 3.59523588e+01 10 -7.40554785e+01 -4.40739778e+01 -2.20377072e+01 | -7.40554785e+01 -4.40739778e+01 -2.20377072e+01 11 -1.27546081e+01 -1.13660879e+01 1.11150260e+00 | -1.27546081e+01 -1.13660879e+01 1.11150260e+00 12 -4.75545331e+00 4.43504783e+00 2.15860643e+01 | -4.75545331e+00 4.43504783e+00 2.15860643e+01 13 -1.09729585e+00 -2.35332560e+00 -1.88511471e+00 | -1.09729585e+00 -2.35332560e+00 -1.88511471e+00 14 -7.10944283e+01 3.78651086e+01 2.10410977e+01 | -7.10944283e+01 3.78651086e+01 2.10410977e+01 15 2.90524540e+00 -3.19331238e+00 4.49716645e+00 | 2.90524540e+00 -3.19331238e+00 4.49716645e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr (Configuration in file "config-Sr.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -8.53794883e-01 4.04243222e-01 3.28057487e-01 8.63575058e-02 -5.11441896e-01 8.54967583e-01 5.13397193e-01 7.58297174e-01 4.01757038e-01 Translation vector = -2.41236287e+00 -1.84259326e+00 -8.09295912e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 903.7693198731346 V(Q*r_1,...,Q*r_N) = 903.7693198731346 V(r_1,...,r_N) = 903.7693198731371 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.88639875e-01 -9.90248143e+00 -1.61701523e+01 | -2.88639875e-01 -9.90248143e+00 -1.61701523e+01 1 -1.13832227e+02 -6.47127853e+01 -6.29756007e+02 | -1.13832227e+02 -6.47127853e+01 -6.29756007e+02 2 -2.93133330e+01 -3.11115256e+01 -1.15229934e+02 | -2.93133330e+01 -3.11115256e+01 -1.15229934e+02 3 -1.79231321e+02 -6.93875248e+01 1.79249197e+02 | -1.79231321e+02 -6.93875248e+01 1.79249197e+02 4 1.42420687e+02 -2.05113409e+02 -7.51262786e+02 | 1.42420687e+02 -2.05113409e+02 -7.51262786e+02 5 1.91012087e+01 1.91344057e+01 7.94466448e+02 | 1.91012087e+01 1.91344057e+01 7.94466448e+02 6 -1.36457550e+02 -1.67175409e+02 8.80224110e+00 | -1.36457550e+02 -1.67175409e+02 8.80224110e+00 7 -3.04651848e+01 -4.47383096e+01 4.00507342e+01 | -3.04651848e+01 -4.47383096e+01 4.00507342e+01 8 2.07771923e+01 1.27141590e+01 -8.23754697e+01 | 2.07771923e+01 1.27141590e+01 -8.23754697e+01 9 5.14979376e+02 2.08211271e+02 1.82838825e+02 | 5.14979376e+02 2.08211271e+02 1.82838825e+02 10 -4.46791345e+02 1.06129739e+02 -3.64528188e+02 | -4.46791345e+02 1.06129739e+02 -3.64528188e+02 11 -1.52268834e+02 1.92038814e+02 3.82956520e+01 | -1.52268834e+02 1.92038814e+02 3.82956520e+01 12 2.81370440e+02 -3.30892610e+01 -2.05413742e+02 | 2.81370440e+02 -3.30892610e+01 -2.05413742e+02 13 5.59387899e+02 2.20321334e+02 3.80477694e+02 | 5.59387899e+02 2.20321334e+02 3.80477694e+02 14 -4.34002895e+02 -1.46150543e+02 2.08134765e+02 | -4.34002895e+02 -1.46150543e+02 2.08134765e+02 15 -1.53854733e+01 1.28315266e+01 3.32420722e+02 | -1.53854733e+01 1.28315266e+01 3.32420722e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta (Configuration in file "config-Ta.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -9.87147300e-01 1.58996296e-01 1.61364857e-02 -3.20573668e-02 -9.80840411e-02 -9.94661674e-01 -1.56564790e-01 -9.82394879e-01 1.01920399e-01 Translation vector = -1.08849865e+00 -1.42613766e+00 -2.57893514e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 5097.367823816462 V(Q*r_1,...,Q*r_N) = 5097.3678238164775 V(r_1,...,r_N) = 5097.367823816464 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.52233118e+02 1.50063130e+03 1.32359348e+03 | 7.52233118e+02 1.50063130e+03 1.32359348e+03 1 -2.88251722e+03 5.68824593e+02 -1.79289383e+02 | -2.88251722e+03 5.68824593e+02 -1.79289383e+02 2 2.08948414e+03 3.18547449e+03 2.85999920e+03 | 2.08948414e+03 3.18547449e+03 2.85999920e+03 3 -2.97428228e+03 -2.87523006e+03 -2.46424070e+03 | -2.97428228e+03 -2.87523006e+03 -2.46424070e+03 4 5.59988244e+02 6.36138880e+02 -5.80688475e+02 | 5.59988244e+02 6.36138880e+02 -5.80688475e+02 5 -2.30239675e+02 8.09544810e+02 -1.46134784e+03 | -2.30239675e+02 8.09544810e+02 -1.46134784e+03 6 4.73171470e+02 7.55187918e+02 -3.04537201e+02 | 4.73171470e+02 7.55187918e+02 -3.04537201e+02 7 -9.69054508e+02 6.05336195e+02 -1.34608619e+03 | -9.69054508e+02 6.05336195e+02 -1.34608619e+03 8 4.63624041e+02 -4.22343029e+02 9.49787552e+02 | 4.63624041e+02 -4.22343029e+02 9.49787552e+02 9 5.31764174e+03 -5.28063233e+03 -2.36933152e+03 | 5.31764174e+03 -5.28063233e+03 -2.36933152e+03 10 -4.45662381e+03 4.68208981e+03 4.58132672e+03 | -4.45662381e+03 4.68208981e+03 4.58132672e+03 11 -1.18768983e+03 -1.07408472e+03 -2.41421635e+02 | -1.18768983e+03 -1.07408472e+03 -2.41421635e+02 12 2.84047419e+03 -1.72418678e+03 -1.46998599e+02 | 2.84047419e+03 -1.72418678e+03 -1.46998599e+02 13 -9.40297862e+01 -6.23660741e+02 -3.51710137e+02 | -9.40297862e+01 -6.23660741e+02 -3.51710137e+02 14 7.04914817e+02 2.67321473e+02 4.24256952e+02 | 7.04914817e+02 2.67321473e+02 4.24256952e+02 15 -4.07094648e+02 -1.01041181e+03 -6.93312222e+02 | -4.07094648e+02 -1.01041181e+03 -6.93312222e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb (Configuration in file "config-Tb.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.67395468e-02 2.43183209e-01 9.67681642e-01 -4.59459722e-01 -8.53407889e-01 2.46153892e-01 8.85687641e-01 -4.61038937e-01 5.47768338e-02 Translation vector = -3.76628181e-01 -3.00453462e+00 8.36975099e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 5408.426352825212 V(Q*r_1,...,Q*r_N) = 5408.426352825212 V(r_1,...,r_N) = 5408.42635282523 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.79862665e+02 5.06817557e+02 -4.89794512e+02 | -4.79862665e+02 5.06817557e+02 -4.89794512e+02 1 -1.04807682e+03 -1.97970233e+03 -3.27327765e+03 | -1.04807682e+03 -1.97970233e+03 -3.27327765e+03 2 -1.94502212e+03 3.79632127e+02 1.67995581e+03 | -1.94502212e+03 3.79632127e+02 1.67995581e+03 3 4.62054204e+02 -1.52025187e+01 1.40238197e+03 | 4.62054204e+02 -1.52025187e+01 1.40238197e+03 4 -1.66776236e+03 8.27765435e+02 -9.51155064e+02 | -1.66776236e+03 8.27765435e+02 -9.51155064e+02 5 1.08647879e+03 -1.46409887e+03 -9.33391220e+01 | 1.08647879e+03 -1.46409887e+03 -9.33391220e+01 6 -1.07703486e+03 -8.07301178e+02 -1.10875023e+03 | -1.07703486e+03 -8.07301178e+02 -1.10875023e+03 7 1.24467030e+02 -3.63264413e+02 3.09611056e+01 | 1.24467030e+02 -3.63264413e+02 3.09611056e+01 8 1.14557444e+02 1.79394408e+03 -4.94183686e+02 | 1.14557444e+02 1.79394408e+03 -4.94183686e+02 9 2.90399978e+03 1.67985902e+03 2.79459740e+03 | 2.90399978e+03 1.67985902e+03 2.79459740e+03 10 1.01666267e+03 2.04202287e+03 3.89589926e+03 | 1.01666267e+03 2.04202287e+03 3.89589926e+03 11 8.27729309e+02 -2.21613782e+02 6.39938171e+02 | 8.27729309e+02 -2.21613782e+02 6.39938171e+02 12 -1.74473723e+03 -6.61510710e+01 -4.26316815e+03 | -1.74473723e+03 -6.61510710e+01 -4.26316815e+03 13 1.38943750e+03 -1.04164459e+03 -1.80323499e+02 | 1.38943750e+03 -1.04164459e+03 -1.80323499e+02 14 -1.77448462e+03 -1.26347558e+02 -1.81903700e+02 | -1.77448462e+03 -1.26347558e+02 -1.81903700e+02 15 1.81159395e+03 -1.14471478e+03 5.92161894e+02 | 1.81159395e+03 -1.14471478e+03 5.92161894e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc (Configuration in file "config-Tc.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 7.50197684e-01 -6.41258637e-01 1.61216611e-01 3.88103442e-01 2.29643623e-01 -8.92546651e-01 5.35330882e-01 7.32155152e-01 4.21152799e-01 Translation vector = 1.08776282e+00 -1.79415145e+00 2.33824657e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 80.72584117145873 V(Q*r_1,...,Q*r_N) = 80.72584117145873 V(r_1,...,r_N) = 80.725841171459 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.69058091e+01 4.38655156e+01 -2.13648032e+02 | -7.69058091e+01 4.38655156e+01 -2.13648032e+02 1 -8.85070724e+01 1.27971015e+02 2.19129807e+02 | -8.85070724e+01 1.27971015e+02 2.19129807e+02 2 4.36335599e+01 5.04991855e+01 -2.67863222e+01 | 4.36335599e+01 5.04991855e+01 -2.67863222e+01 3 2.29790029e+01 9.52460661e+01 6.68286804e+01 | 2.29790029e+01 9.52460661e+01 6.68286804e+01 4 -6.70921488e+01 4.66617846e+00 -2.27151330e+02 | -6.70921488e+01 4.66617846e+00 -2.27151330e+02 5 -1.59729870e+02 -1.58397774e+02 3.22176211e+02 | -1.59729870e+02 -1.58397774e+02 3.22176211e+02 6 2.02221332e+02 1.90028032e+02 -1.63718943e+02 | 2.02221332e+02 1.90028032e+02 -1.63718943e+02 7 2.29226598e+01 -5.09975248e+00 7.96763442e+01 | 2.29226598e+01 -5.09975248e+00 7.96763442e+01 8 -6.98588557e+01 -1.45552852e+02 -1.78341286e+02 | -6.98588557e+01 -1.45552852e+02 -1.78341286e+02 9 2.78301829e+01 -2.76813103e+01 8.75523295e+01 | 2.78301829e+01 -2.76813103e+01 8.75523295e+01 10 1.45024182e+02 -1.19719833e+02 -4.55444047e+01 | 1.45024182e+02 -1.19719833e+02 -4.55444047e+01 11 4.25038917e-01 -4.58174777e+00 1.89003198e+01 | 4.25038917e-01 -4.58174777e+00 1.89003198e+01 12 -3.36807644e+01 2.02037641e+01 -1.67238171e+02 | -3.36807644e+01 2.02037641e+01 -1.67238171e+02 13 4.72974192e+01 -4.44518164e+01 1.47179574e+02 | 4.72974192e+01 -4.44518164e+01 1.47179574e+02 14 -2.77910929e+01 -2.16130650e+01 -5.28837144e-01 | -2.77910929e+01 -2.16130650e+01 -5.28837144e-01 15 1.12322359e+01 -5.38160660e+00 8.15140594e+01 | 1.12322359e+01 -5.38160660e+00 8.15140594e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te (Configuration in file "config-Te.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -1.49774096e-01 9.34666607e-01 -3.22437675e-01 -8.15219088e-01 -3.01267823e-01 -4.94626665e-01 -5.59451123e-01 1.88775086e-01 8.07080174e-01 Translation vector = 1.43249972e+00 -1.36088717e+00 2.44244449e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 7.194250119916115 V(Q*r_1,...,Q*r_N) = 7.194250119916115 V(r_1,...,r_N) = 7.1942501199169895 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.38629321e+00 -4.76660373e+00 1.03118053e+00 | 1.38629321e+00 -4.76660373e+00 1.03118053e+00 1 3.29262847e+02 2.18233520e+02 9.99476816e-01 | 3.29262847e+02 2.18233520e+02 9.99476816e-01 2 -2.81611736e+01 4.21897775e+00 -4.02087521e+01 | -2.81611736e+01 4.21897775e+00 -4.02087521e+01 3 -8.39263067e+00 -1.49349184e+01 -4.68304364e+01 | -8.39263067e+00 -1.49349184e+01 -4.68304364e+01 4 -9.54075601e+00 2.42406000e+00 -3.27347432e+00 | -9.54075601e+00 2.42406000e+00 -3.27347432e+00 5 2.33005358e-01 -1.21891654e+01 -2.98692374e+00 | 2.33005358e-01 -1.21891654e+01 -2.98692374e+00 6 2.17131135e+01 -7.61953209e+00 7.68017244e+00 | 2.17131135e+01 -7.61953209e+00 7.68017244e+00 7 -2.78127727e+00 3.45587083e+00 5.38007502e+00 | -2.78127727e+00 3.45587083e+00 5.38007502e+00 8 -2.77510824e+01 3.88730435e+01 2.39668833e+01 | -2.77510824e+01 3.88730435e+01 2.39668833e+01 9 -2.80170810e+02 -1.48445432e+02 4.41988521e+01 | -2.80170810e+02 -1.48445432e+02 4.41988521e+01 10 -3.10717158e+02 -2.14089988e+02 8.20309236e+00 | -3.10717158e+02 -2.14089988e+02 8.20309236e+00 11 3.60476232e+00 2.71313527e+00 5.08067389e-01 | 3.60476232e+00 2.71313527e+00 5.08067389e-01 12 2.39017766e+02 2.11753397e+02 -2.32747654e+00 | 2.39017766e+02 2.11753397e+02 -2.32747654e+00 13 4.84577569e+01 -4.95720150e+01 7.27493661e+01 | 4.84577569e+01 -4.95720150e+01 7.27493661e+01 14 2.22870367e+01 -1.85325501e-01 -6.16522178e+01 | 2.22870367e+01 -1.85325501e-01 -6.16522178e+01 15 1.55230715e+00 -2.98690249e+01 -7.43788521e+00 | 1.55230715e+00 -2.98690249e+01 -7.43788521e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th (Configuration in file "config-Th.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 7.23667407e-02 -9.81487845e-01 -1.77326438e-01 -9.47935320e-01 -1.22967602e-01 2.93764529e-01 -3.10131721e-01 1.46835212e-01 -9.39285758e-01 Translation vector = -1.25865387e-01 -2.09035448e-01 -3.13210257e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 84847.33108964024 V(Q*r_1,...,Q*r_N) = 84847.33108964027 V(r_1,...,r_N) = 84847.3310896399 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.81691347e+03 5.88515228e+02 8.08510180e+02 | 1.81691347e+03 5.88515228e+02 8.08510180e+02 1 5.62073812e+03 3.52208540e+03 1.04158481e+04 | 5.62073812e+03 3.52208540e+03 1.04158481e+04 2 9.40383642e+03 2.41887619e+03 7.55208509e+03 | 9.40383642e+03 2.41887619e+03 7.55208509e+03 3 -5.90405694e+03 -7.88588927e+03 -7.94502932e+03 | -5.90405694e+03 -7.88588927e+03 -7.94502932e+03 4 -8.69640908e+02 8.09426542e+02 3.56196859e+03 | -8.69640908e+02 8.09426542e+02 3.56196859e+03 5 -7.08348193e+04 1.85362938e+04 1.40423422e+05 | -7.08348193e+04 1.85362938e+04 1.40423422e+05 6 2.38210536e+04 5.62128466e+03 2.77389344e+04 | 2.38210536e+04 5.62128466e+03 2.77389344e+04 7 -2.35672553e+04 -1.73184060e+04 -2.15345923e+04 | -2.35672553e+04 -1.73184060e+04 -2.15345923e+04 8 2.61578914e+03 4.49891613e+03 1.56630780e+03 | 2.61578914e+03 4.49891613e+03 1.56630780e+03 9 -1.38968859e+05 1.12727753e+05 -5.40471658e+04 | -1.38968859e+05 1.12727753e+05 -5.40471658e+04 10 1.49779582e+05 -1.03992870e+05 4.75018969e+04 | 1.49779582e+05 -1.03992870e+05 4.75018969e+04 11 -4.65868807e+03 -1.00217054e+04 -9.95307482e+03 | -4.65868807e+03 -1.00217054e+04 -9.95307482e+03 12 2.16834614e+03 2.24859873e+04 -4.66351243e+03 | 2.16834614e+03 2.24859873e+04 -4.66351243e+03 13 -1.17999897e+04 1.35306865e+04 -8.18887515e+03 | -1.17999897e+04 1.35306865e+04 -8.18887515e+03 14 6.29911335e+04 -4.09347250e+04 -1.30631872e+05 | 6.29911335e+04 -4.09347250e+04 -1.30631872e+05 15 -1.61408365e+03 -4.58622896e+03 -2.60485168e+03 | -1.61408365e+03 -4.58622896e+03 -2.60485168e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti (Configuration in file "config-Ti.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 6.74793154e-01 -7.09523351e-01 2.03053720e-01 -6.47201893e-01 -4.36704988e-01 6.24834748e-01 -3.54660272e-01 -5.53050963e-01 -7.53890393e-01 Translation vector = -9.23862608e-01 -2.20104934e+00 -2.04241623e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 703.4923629382307 V(Q*r_1,...,Q*r_N) = 703.4923629382307 V(r_1,...,r_N) = 703.4923629382325 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.98481975e+00 -2.49118473e+01 6.68481968e+01 | -6.98481975e+00 -2.49118473e+01 6.68481968e+01 1 1.38964341e+03 -8.32632487e+02 9.91769870e+02 | 1.38964341e+03 -8.32632487e+02 9.91769870e+02 2 5.76686574e-01 3.63397671e+00 4.34978179e+01 | 5.76686574e-01 3.63397671e+00 4.34978179e+01 3 1.06890880e+02 -6.31733040e+01 3.21773357e+01 | 1.06890880e+02 -6.31733040e+01 3.21773357e+01 4 -1.02959316e+01 -2.08867626e+00 7.89260719e+00 | -1.02959316e+01 -2.08867626e+00 7.89260719e+00 5 -2.48084788e+02 -6.53966762e+02 -1.88658187e+02 | -2.48084788e+02 -6.53966762e+02 -1.88658187e+02 6 -9.73516169e-01 -1.25416874e+02 7.55124560e+01 | -9.73516169e-01 -1.25416874e+02 7.55124560e+01 7 -4.10686196e+01 -3.63713292e+02 -1.26755292e+01 | -4.10686196e+01 -3.63713292e+02 -1.26755292e+01 8 2.19102349e+01 1.52545313e+02 4.06538647e+00 | 2.19102349e+01 1.52545313e+02 4.06538647e+00 9 1.25033689e+02 1.54597504e+02 -1.10839722e+02 | 1.25033689e+02 1.54597504e+02 -1.10839722e+02 10 5.59542340e+01 2.94476412e+01 2.91476848e+01 | 5.59542340e+01 2.94476412e+01 2.91476848e+01 11 1.55931638e+02 5.24545287e+01 -6.57957625e+01 | 1.55931638e+02 5.24545287e+01 -6.57957625e+01 12 -1.43482457e+03 1.41170079e+03 -7.42479313e+02 | -1.43482457e+03 1.41170079e+03 -7.42479313e+02 13 -9.93962770e+01 7.38782125e+01 -7.02938430e+01 | -9.93962770e+01 7.38782125e+01 -7.02938430e+01 14 -9.68975243e+01 3.40435114e+02 4.48657893e+02 | -9.68975243e+01 3.40435114e+02 4.48657893e+02 15 8.25852820e+01 -1.52789837e+02 -5.08826891e+02 | 8.25852820e+01 -1.52789837e+02 -5.08826891e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl (Configuration in file "config-Tl.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.35517035e-01 2.98673436e-01 7.11977722e-01 -3.50465174e-01 -9.33265435e-01 7.86752237e-02 6.87962398e-01 -1.99523951e-01 6.97780719e-01 Translation vector = -2.67780360e+00 8.02145017e-01 1.43371394e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 39.03141460122502 V(Q*r_1,...,Q*r_N) = 39.03141460122537 V(r_1,...,r_N) = 39.03141460122505 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.99060946e+00 2.08077124e+01 -1.43652443e+01 | -8.99060946e+00 2.08077124e+01 -1.43652443e+01 1 6.63942248e+00 1.85131982e+01 8.02905159e+01 | 6.63942248e+00 1.85131982e+01 8.02905159e+01 2 -2.96725835e+01 6.58048842e+01 -8.26972365e+01 | -2.96725835e+01 6.58048842e+01 -8.26972365e+01 3 9.56529313e+00 -7.19836898e+01 8.56749169e+01 | 9.56529313e+00 -7.19836898e+01 8.56749169e+01 4 3.70374722e-01 -2.27278450e+01 -7.88770965e+01 | 3.70374722e-01 -2.27278450e+01 -7.88770965e+01 5 3.76976083e+01 -1.87272358e+01 -1.13396087e+01 | 3.76976083e+01 -1.87272358e+01 -1.13396087e+01 6 -3.62384889e+01 9.14480548e+00 -4.35879108e+00 | -3.62384889e+01 9.14480548e+00 -4.35879108e+00 7 -5.66454064e+00 -8.07187206e+00 3.58002359e+00 | -5.66454064e+00 -8.07187206e+00 3.58002359e+00 8 9.65959972e-01 4.98473744e-01 -2.90524977e-01 | 9.65959972e-01 4.98473744e-01 -2.90524977e-01 9 1.06223595e+01 2.40202879e+01 1.19052176e+01 | 1.06223595e+01 2.40202879e+01 1.19052176e+01 10 5.96776202e+00 8.85104464e+00 2.03344529e+00 | 5.96776202e+00 8.85104464e+00 2.03344529e+00 11 -9.22390852e-01 4.48599091e-01 1.81537148e+00 | -9.22390852e-01 4.48599091e-01 1.81537148e+00 12 3.24761134e+00 7.91260110e-01 -9.75780432e+00 | 3.24761134e+00 7.91260110e-01 -9.75780432e+00 13 6.11935332e+01 7.52353886e-01 -2.49702781e+01 | 6.11935332e+01 7.52353886e-01 -2.49702781e+01 14 -3.28369299e+01 3.14676520e+01 -2.32749685e+01 | -3.28369299e+01 3.14676520e+01 -2.32749685e+01 15 -2.19443814e+01 -5.95896291e+01 6.46320622e+01 | -2.19443814e+01 -5.95896291e+01 6.46320622e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm (Configuration in file "config-Tm.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 9.99547444e-01 1.28780506e-02 -2.71857104e-02 3.40646593e-03 -9.46373531e-01 -3.23056553e-01 -2.98881753e-02 3.22817745e-01 -9.45989112e-01 Translation vector = -2.97185964e+00 3.28072494e-01 9.64377074e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 2494.6155533209544 V(Q*r_1,...,Q*r_N) = 2494.6155533209535 V(r_1,...,r_N) = 2494.615553320958 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.25727904e+02 1.13915779e+03 6.81310771e+02 | -7.25727904e+02 1.13915779e+03 6.81310771e+02 1 9.12309703e+02 -1.09006323e+03 6.54954938e+01 | 9.12309703e+02 -1.09006323e+03 6.54954938e+01 2 2.14689040e+01 2.74268441e+02 1.98622846e+02 | 2.14689040e+01 2.74268441e+02 1.98622846e+02 3 4.44866253e+02 -1.35712903e+02 1.23054952e+02 | 4.44866253e+02 -1.35712903e+02 1.23054952e+02 4 -5.00251476e+02 4.48804151e+02 3.03264367e+02 | -5.00251476e+02 4.48804151e+02 3.03264367e+02 5 -5.58533176e+02 -2.02639921e+03 -1.70150820e+02 | -5.58533176e+02 -2.02639921e+03 -1.70150820e+02 6 1.25774200e+03 1.36791775e+03 5.72261916e+02 | 1.25774200e+03 1.36791775e+03 5.72261916e+02 7 1.27001739e+02 -3.17555917e+01 2.07002938e+02 | 1.27001739e+02 -3.17555917e+01 2.07002938e+02 8 -9.21060059e+02 9.47615853e+02 -2.23789325e+02 | -9.21060059e+02 9.47615853e+02 -2.23789325e+02 9 3.50329968e+02 -6.41499569e+02 -6.07523738e+02 | 3.50329968e+02 -6.41499569e+02 -6.07523738e+02 10 -2.97543066e+01 3.31521964e+02 -3.08338510e+02 | -2.97543066e+01 3.31521964e+02 -3.08338510e+02 11 1.05685216e+02 -5.04820337e+01 -1.48674507e+02 | 1.05685216e+02 -5.04820337e+01 -1.48674507e+02 12 -8.76442076e+02 1.87769523e+02 -2.02213231e+02 | -8.76442076e+02 1.87769523e+02 -2.02213231e+02 13 -4.23112028e+02 -1.29643435e+03 -4.40088209e+02 | -4.23112028e+02 -1.29643435e+03 -4.40088209e+02 14 -1.03917488e+03 2.56884661e+03 8.71352647e+02 | -1.03917488e+03 2.56884661e+03 8.71352647e+02 15 1.85465212e+03 -1.99355519e+03 -9.21587591e+02 | 1.85465212e+03 -1.99355519e+03 -9.21587591e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ts (Configuration in file "config-Ts.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 9.19486943e-01 -1.60012765e-02 -3.92794758e-01 2.46708506e-01 8.01406634e-01 5.44869086e-01 3.06069723e-01 -5.97905818e-01 7.40830586e-01 Translation vector = 1.02537764e+00 -1.87907372e+00 -2.29941015e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 832.9007825419784 V(Q*r_1,...,Q*r_N) = 832.9007825419784 V(r_1,...,r_N) = 832.9007825419797 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.05333913e+00 -3.69293945e+01 -1.64813058e+01 | -8.05333913e+00 -3.69293945e+01 -1.64813058e+01 1 1.17003820e+03 -8.99504217e+02 2.43840326e+02 | 1.17003820e+03 -8.99504217e+02 2.43840326e+02 2 -2.40487997e+01 -2.53929664e+02 -9.71483436e+01 | -2.40487997e+01 -2.53929664e+02 -9.71483436e+01 3 3.73845972e+02 2.07718755e+02 -1.54239178e+02 | 3.73845972e+02 2.07718755e+02 -1.54239178e+02 4 -1.04381609e+02 -3.65892631e+02 -2.17803850e+02 | -1.04381609e+02 -3.65892631e+02 -2.17803850e+02 5 1.30677568e+02 4.00644418e+02 1.36410531e+00 | 1.30677568e+02 4.00644418e+02 1.36410531e+00 6 -3.36712580e+01 -2.56095496e+02 -1.74934750e+02 | -3.36712580e+01 -2.56095496e+02 -1.74934750e+02 7 2.26679227e+02 2.74751429e+02 -1.46193790e+01 | 2.26679227e+02 2.74751429e+02 -1.46193790e+01 8 -1.38359336e+02 -1.61324386e+02 8.37329785e+01 | -1.38359336e+02 -1.61324386e+02 8.37329785e+01 9 -6.63478427e+01 1.17829801e+02 1.37146954e+02 | -6.63478427e+01 1.17829801e+02 1.37146954e+02 10 -1.83354463e+02 -2.33019820e+02 2.78299694e+02 | -1.83354463e+02 -2.33019820e+02 2.78299694e+02 11 7.68696577e+01 6.45625571e+01 1.82685321e+02 | 7.68696577e+01 6.45625571e+01 1.82685321e+02 12 -1.17342906e+03 9.48773455e+02 -2.45062892e+02 | -1.17342906e+03 9.48773455e+02 -2.45062892e+02 13 -1.44926307e+02 1.10153694e+02 -2.55606485e+01 | -1.44926307e+02 1.10153694e+02 -2.55606485e+01 14 -4.44320979e+02 -8.23151235e+02 -1.59576833e+02 | -4.44320979e+02 -8.23151235e+02 -1.59576833e+02 15 3.42782375e+02 9.05412735e+02 1.78357802e+02 | 3.42782375e+02 9.05412735e+02 1.78357802e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U (Configuration in file "config-U.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 1.72735382e-01 -6.98443901e-01 6.94506015e-01 -5.76408222e-01 -6.43439466e-01 -5.03725337e-01 7.98696469e-01 -3.13307789e-01 -5.13733570e-01 Translation vector = -2.85394196e+00 -7.05349971e-01 1.10774596e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 15478.470520856166 V(Q*r_1,...,Q*r_N) = 15478.470520856166 V(r_1,...,r_N) = 15478.470520856232 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.89915291e+01 1.53152926e+02 2.27643574e+00 | -3.89915291e+01 1.53152926e+02 2.27643574e+00 1 6.46535097e+03 4.30660510e+03 -1.92939297e+03 | 6.46535097e+03 4.30660510e+03 -1.92939297e+03 2 4.61060944e+02 3.22271222e+03 1.85114216e+03 | 4.61060944e+02 3.22271222e+03 1.85114216e+03 3 4.79029887e+02 -2.00408496e+03 8.15704728e+02 | 4.79029887e+02 -2.00408496e+03 8.15704728e+02 4 -4.89031312e+03 2.88439092e+04 -1.93206407e+03 | -4.89031312e+03 2.88439092e+04 -1.93206407e+03 5 -2.27646066e+03 -2.74278730e+04 -2.15257928e+03 | -2.27646066e+03 -2.74278730e+04 -2.15257928e+03 6 -3.57959303e+03 -1.41962860e+03 4.10292635e+03 | -3.57959303e+03 -1.41962860e+03 4.10292635e+03 7 -7.55807079e+02 -1.35036147e+03 1.32656030e+03 | -7.55807079e+02 -1.35036147e+03 1.32656030e+03 8 -3.84235783e+03 2.52262365e+04 -2.53143860e+03 | -3.84235783e+03 2.52262365e+04 -2.53143860e+03 9 9.30592250e+03 -2.50748320e+04 2.37193642e+03 | 9.30592250e+03 -2.50748320e+04 2.37193642e+03 10 6.32852613e+02 5.85100618e+02 2.09338712e+03 | 6.32852613e+02 5.85100618e+02 2.09338712e+03 11 1.17265914e+02 -7.19700044e+01 5.71676040e+01 | 1.17265914e+02 -7.19700044e+01 5.71676040e+01 12 -4.98145751e+03 1.73153145e+03 -3.91361252e+03 | -4.98145751e+03 1.73153145e+03 -3.91361252e+03 13 -2.68590535e+02 -1.76781654e+03 -6.06737816e+02 | -2.68590535e+02 -1.76781654e+03 -6.06737816e+02 14 3.16080587e+03 -4.74945003e+03 4.77721610e+02 | 3.16080587e+03 -4.74945003e+03 4.77721610e+02 15 1.12825972e+01 -2.03231430e+02 -3.29974746e+01 | 1.12825972e+01 -2.03231430e+02 -3.29974746e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V (Configuration in file "config-V.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -7.33249018e-01 -2.96160874e-02 -6.79314923e-01 -4.69755048e-01 -7.00241650e-01 5.37579601e-01 -4.91605607e-01 7.13291329e-01 4.99539195e-01 Translation vector = -2.29321792e+00 -3.17871310e-01 2.12360867e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 746.0005347354494 V(Q*r_1,...,Q*r_N) = 746.0005347354517 V(r_1,...,r_N) = 746.0005347354501 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.35516065e+01 7.72319514e+01 -5.77330806e+01 | 9.35516065e+01 7.72319514e+01 -5.77330806e+01 1 -2.12185088e+02 -1.53408169e+02 -6.30704891e+02 | -2.12185088e+02 -1.53408169e+02 -6.30704891e+02 2 1.50758984e+01 -7.91523948e+00 -2.09408660e+02 | 1.50758984e+01 -7.91523948e+00 -2.09408660e+02 3 -6.19852014e+01 -3.01022791e+01 9.19206938e+00 | -6.19852014e+01 -3.01022791e+01 9.19206938e+00 4 3.87141975e+02 -6.09798777e+01 1.98321633e+01 | 3.87141975e+02 -6.09798777e+01 1.98321633e+01 5 -9.57398921e+01 -4.56262962e+01 3.36897502e+02 | -9.57398921e+01 -4.56262962e+01 3.36897502e+02 6 -2.24645214e+01 -9.17913699e+01 -2.88059353e+02 | -2.24645214e+01 -9.17913699e+01 -2.88059353e+02 7 -5.10706729e+01 -3.44565564e+01 2.21357322e+01 | -5.10706729e+01 -3.44565564e+01 2.21357322e+01 8 8.99074158e+02 6.93567675e+02 -5.56190669e+02 | 8.99074158e+02 6.93567675e+02 -5.56190669e+02 9 -1.14380844e+03 -1.51822817e+02 6.49758714e+02 | -1.14380844e+03 -1.51822817e+02 6.49758714e+02 10 5.18231105e+01 2.14215437e+01 -2.72123513e+02 | 5.18231105e+01 2.14215437e+01 -2.72123513e+02 11 -1.37260201e+02 -3.95459085e+01 2.99679762e+01 | -1.37260201e+02 -3.95459085e+01 2.99679762e+01 12 3.17737374e+02 -2.44513687e+01 9.42299947e+02 | 3.17737374e+02 -2.44513687e+01 9.42299947e+02 13 -4.23569150e+00 3.14357548e+00 6.13894507e+01 | -4.23569150e+00 3.14357548e+00 6.13894507e+01 14 1.19305126e+03 4.08330447e+02 -4.72079450e+02 | 1.19305126e+03 4.08330447e+02 -4.72079450e+02 15 -1.22870568e+03 -5.63595310e+02 4.14826060e+02 | -1.22870568e+03 -5.63595310e+02 4.14826060e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.57611769e-01 6.86288019e-01 5.65331960e-01 5.14027170e-01 3.14603766e-01 -7.97997831e-01 -7.25511914e-01 6.55769187e-01 -2.08804302e-01 Translation vector = -1.39886321e+00 2.77167352e+00 -4.80220828e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 11101.145305503696 V(Q*r_1,...,Q*r_N) = 11101.145305503696 V(r_1,...,r_N) = 11101.145305503698 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.88187114e+03 -3.38808249e+02 7.15979613e-01 | -3.88187114e+03 -3.38808249e+02 7.15979613e-01 1 -4.83508412e+03 -1.97217712e+04 -5.50557557e+03 | -4.83508412e+03 -1.97217712e+04 -5.50557557e+03 2 -2.07911026e+03 5.49686044e+02 -5.70431359e+02 | -2.07911026e+03 5.49686044e+02 -5.70431359e+02 3 1.78118765e+03 5.85612717e+02 -8.02670571e+02 | 1.78118765e+03 5.85612717e+02 -8.02670571e+02 4 -1.18307295e+04 1.90483213e+03 6.84700448e+03 | -1.18307295e+04 1.90483213e+03 6.84700448e+03 5 1.07158316e+04 3.09491482e+03 3.82407386e+03 | 1.07158316e+04 3.09491482e+03 3.82407386e+03 6 7.13424891e+03 2.02419424e+04 -3.20798280e+02 | 7.13424891e+03 2.02419424e+04 -3.20798280e+02 7 7.02489044e+02 1.42939923e+03 4.68033057e+01 | 7.02489044e+02 1.42939923e+03 4.68033057e+01 8 -7.06061340e+02 -9.84112672e+02 -5.09573509e+00 | -7.06061340e+02 -9.84112672e+02 -5.09573509e+00 9 4.41872217e+02 -2.95212841e+03 -7.77089914e+02 | 4.41872217e+02 -2.95212841e+03 -7.77089914e+02 10 -2.98383723e+03 -2.58488158e+02 -2.93328661e+02 | -2.98383723e+03 -2.58488158e+02 -2.93328661e+02 11 2.66287425e+03 -1.71386387e+02 -8.19940292e+02 | 2.66287425e+03 -1.71386387e+02 -8.19940292e+02 12 -4.17770699e+03 -3.69310629e+03 1.26285036e+03 | -4.17770699e+03 -3.69310629e+03 1.26285036e+03 13 3.87005315e+03 -2.41369892e+02 2.17067203e+02 | 3.87005315e+03 -2.41369892e+02 2.17067203e+02 14 2.86824393e+03 7.85588787e+02 -2.96470864e+03 | 2.86824393e+03 7.85588787e+02 -2.96470864e+03 15 3.17599867e+02 -2.30804897e+02 -1.38876157e+02 | 3.17599867e+02 -2.30804897e+02 -1.38876157e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe (Configuration in file "config-Xe.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -3.05495839e-01 6.25841642e-02 -9.50134472e-01 -1.43898712e-01 -9.89411851e-01 -1.89036989e-02 -9.41257379e-01 1.30948125e-01 3.11266984e-01 Translation vector = 4.62153586e-02 1.54675580e+00 -2.73404737e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 0.4394964186580675 V(Q*r_1,...,Q*r_N) = 0.4394964186580611 V(r_1,...,r_N) = 0.4394964186580674 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.68550692e-01 2.55938256e-01 9.96396497e-02 | 3.68550692e-01 2.55938256e-01 9.96396497e-02 1 1.76542902e-01 -1.18459469e+00 -9.00568417e-01 | 1.76542902e-01 -1.18459469e+00 -9.00568417e-01 2 2.27977457e-02 4.05126538e-02 -1.03111231e-01 | 2.27977457e-02 4.05126538e-02 -1.03111231e-01 3 1.09543241e-04 1.10837924e+00 -1.11707614e+00 | 1.09543241e-04 1.10837924e+00 -1.11707614e+00 4 1.58922868e+00 1.68854035e+00 4.12737192e-01 | 1.58922868e+00 1.68854035e+00 4.12737192e-01 5 -1.55066940e+00 -1.74747135e+00 -3.25534082e-01 | -1.55066940e+00 -1.74747135e+00 -3.25534082e-01 6 1.50679991e+00 7.08768425e-01 5.64320315e-01 | 1.50679991e+00 7.08768425e-01 5.64320315e-01 7 5.13527455e-02 -2.42948558e+00 -1.97384421e+00 | 5.13527455e-02 -2.42948558e+00 -1.97384421e+00 8 -6.00032822e-01 7.82188129e-01 8.59084456e-01 | -6.00032822e-01 7.82188129e-01 8.59084456e-01 9 -1.79054410e-01 -3.67861590e-01 5.18734500e-01 | -1.79054410e-01 -3.67861590e-01 5.18734500e-01 10 5.53406971e-01 9.19104245e-01 -1.49725760e-01 | 5.53406971e-01 9.19104245e-01 -1.49725760e-01 11 -4.89022962e-01 -5.17700707e-01 -4.31963699e-01 | -4.89022962e-01 -5.17700707e-01 -4.31963699e-01 12 2.30613144e-01 2.19438830e-01 1.56389940e-01 | 2.30613144e-01 2.19438830e-01 1.56389940e-01 13 -3.64568756e-01 -3.98811302e-01 2.37095055e-01 | -3.64568756e-01 -3.98811302e-01 2.37095055e-01 14 -1.17988927e+00 1.01807085e+00 2.19483372e+00 | -1.17988927e+00 1.01807085e+00 2.19483372e+00 15 -1.36164719e-01 -9.50157565e-02 -4.10112978e-02 | -1.36164719e-01 -9.50157565e-02 -4.10112978e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y (Configuration in file "config-Y.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -8.49017490e-01 -1.56739483e-02 -5.28132207e-01 -2.71837297e-01 8.70078171e-01 4.11179353e-01 4.53071501e-01 4.92664494e-01 -7.42972349e-01 Translation vector = -2.22626575e-01 -2.75178457e+00 -1.49924098e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 16622.286892394288 V(Q*r_1,...,Q*r_N) = 16622.286892394288 V(r_1,...,r_N) = 16622.286892394244 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.96138994e+02 -1.18420182e+02 -5.47462382e+01 | 2.96138994e+02 -1.18420182e+02 -5.47462382e+01 1 6.30006140e+03 -4.19206762e+03 -1.13769375e+03 | 6.30006140e+03 -4.19206762e+03 -1.13769375e+03 2 6.87142528e+02 -9.89186323e+02 3.28395115e+02 | 6.87142528e+02 -9.89186323e+02 3.28395115e+02 3 -3.21514672e+03 1.41242682e+03 1.48022698e+04 | -3.21514672e+03 1.41242682e+03 1.48022698e+04 4 2.09611116e+03 -7.11195786e+02 1.75983728e+02 | 2.09611116e+03 -7.11195786e+02 1.75983728e+02 5 1.52549432e+04 1.19217846e+04 1.46926068e+04 | 1.52549432e+04 1.19217846e+04 1.46926068e+04 6 1.24281201e+03 -5.45029944e+02 1.41907174e+03 | 1.24281201e+03 -5.45029944e+02 1.41907174e+03 7 -2.57308377e+03 1.03811422e+03 6.82410982e+03 | -2.57308377e+03 1.03811422e+03 6.82410982e+03 8 3.93999358e+03 -2.13351738e+03 -1.76154461e+03 | 3.93999358e+03 -2.13351738e+03 -1.76154461e+03 9 -3.78630536e+03 3.38151916e+03 -8.44886167e+02 | -3.78630536e+03 3.38151916e+03 -8.44886167e+02 10 -1.96576647e+02 -7.69495044e+03 -1.32322529e+04 | -1.96576647e+02 -7.69495044e+03 -1.32322529e+04 11 -1.65211347e+03 6.01890674e+02 -9.18783899e+01 | -1.65211347e+03 6.01890674e+02 -9.18783899e+01 12 9.61224273e+03 -4.23795467e+03 -7.27000348e+03 | 9.61224273e+03 -4.23795467e+03 -7.27000348e+03 13 -7.35112654e+03 6.86890697e+03 -5.23135927e+02 | -7.35112654e+03 6.86890697e+03 -5.23135927e+02 14 -1.99415613e+04 -5.08662893e+03 -1.33524252e+04 | -1.99415613e+04 -5.08662893e+03 -1.33524252e+04 15 -7.13531807e+02 4.84308802e+02 2.61296906e+01 | -7.13531807e+02 4.84308802e+02 2.61296906e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb (Configuration in file "config-Yb.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -3.14775307e-01 9.46456493e-01 7.16701640e-02 3.50559497e-01 4.57555310e-02 9.35422081e-01 8.82056996e-01 3.19572430e-01 -3.46192023e-01 Translation vector = 1.75967578e+00 2.15096889e+00 1.46508648e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 1067.4945676572895 V(Q*r_1,...,Q*r_N) = 1067.4945676572895 V(r_1,...,r_N) = 1067.4945676572868 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.48379736e+01 -6.33682821e+01 -4.85190632e+01 | -2.48379736e+01 -6.33682821e+01 -4.85190632e+01 1 1.43715123e+02 -2.15853444e+02 -2.73594071e+01 | 1.43715123e+02 -2.15853444e+02 -2.73594071e+01 2 -2.87555089e+01 -2.73446691e+01 1.48012530e+01 | -2.87555089e+01 -2.73446691e+01 1.48012530e+01 3 1.56248455e+02 -4.47034775e+02 9.56148170e+02 | 1.56248455e+02 -4.47034775e+02 9.56148170e+02 4 8.43687067e+00 -4.28553840e+01 -1.46853195e+01 | 8.43687067e+00 -4.28553840e+01 -1.46853195e+01 5 1.93733293e+02 -1.51149787e+02 3.09698502e+02 | 1.93733293e+02 -1.51149787e+02 3.09698502e+02 6 -1.73336934e+01 -1.19788258e+02 2.35526556e+01 | -1.73336934e+01 -1.19788258e+02 2.35526556e+01 7 4.38692587e+02 -2.87522216e+02 1.10492215e+03 | 4.38692587e+02 -2.87522216e+02 1.10492215e+03 8 -1.60263393e+02 -7.73770886e+01 -1.76121489e+02 | -1.60263393e+02 -7.73770886e+01 -1.76121489e+02 9 -2.80993682e+02 4.62410972e+02 2.69315142e+01 | -2.80993682e+02 4.62410972e+02 2.69315142e+01 10 -6.15928153e+02 3.27095273e+02 -8.71233294e+02 | -6.15928153e+02 3.27095273e+02 -8.71233294e+02 11 1.10273739e+02 3.23288353e+02 7.32126750e+01 | 1.10273739e+02 3.23288353e+02 7.32126750e+01 12 -5.97903749e+01 -9.70237094e+02 -8.50293885e+02 | -5.97903749e+01 -9.70237094e+02 -8.50293885e+02 13 4.04039405e+02 8.51726301e+02 4.90756153e+02 | 4.04039405e+02 8.51726301e+02 4.90756153e+02 14 -3.98744568e+02 1.66673241e+02 -1.11502760e+03 | -3.98744568e+02 1.66673241e+02 -1.11502760e+03 15 1.31507874e+02 2.71336859e+02 1.03216980e+02 | 1.31507874e+02 2.71336859e+02 1.03216980e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn (Configuration in file "config-Zn.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -5.06412181e-01 8.58814622e-01 -7.73572769e-02 -5.21712831e-01 -3.76587775e-01 -7.65504650e-01 -6.86558391e-01 -3.47302596e-01 6.38763244e-01 Translation vector = -1.22467264e+00 2.47846010e+00 1.49231929e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -5.923138092703221 V(Q*r_1,...,Q*r_N) = -5.923138092703221 V(r_1,...,r_N) = -5.923138092703225 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.10417675e-02 -4.22897284e-01 -1.85539000e-01 | 9.10417675e-02 -4.22897284e-01 -1.85539000e-01 1 1.21890793e+00 3.01205889e+00 -2.05025267e-02 | 1.21890793e+00 3.01205889e+00 -2.05025267e-02 2 4.01435654e-01 -3.46366219e-01 2.75651084e-01 | 4.01435654e-01 -3.46366219e-01 2.75651084e-01 3 6.15618955e-01 -7.08204575e-02 -3.23213541e-01 | 6.15618955e-01 -7.08204575e-02 -3.23213541e-01 4 -3.02902285e-01 -5.13413360e-01 8.61050135e-02 | -3.02902285e-01 -5.13413360e-01 8.61050135e-02 5 1.47016459e+00 1.12196197e+00 -4.84954700e-01 | 1.47016459e+00 1.12196197e+00 -4.84954700e-01 6 2.49123187e-02 -3.53839955e-01 5.89103579e-01 | 2.49123187e-02 -3.53839955e-01 5.89103579e-01 7 -1.48493292e-01 2.54759149e-01 5.87965847e-01 | -1.48493292e-01 2.54759149e-01 5.87965847e-01 8 8.89402682e-02 -2.11921692e-01 -4.88710842e-01 | 8.89402682e-02 -2.11921692e-01 -4.88710842e-01 9 2.94126520e-01 2.20806689e-01 -2.97845157e-01 | 2.94126520e-01 2.20806689e-01 -2.97845157e-01 10 -2.05162383e+00 -1.09046874e+00 8.11648986e-01 | -2.05162383e+00 -1.09046874e+00 8.11648986e-01 11 3.62737975e-01 5.04024763e-01 -3.90634561e-02 | 3.62737975e-01 5.04024763e-01 -3.90634561e-02 12 -3.37513357e-01 -2.49877166e-01 -4.72459667e-01 | -3.37513357e-01 -2.49877166e-01 -4.72459667e-01 13 -3.67997920e-01 3.81207207e-01 -2.57925299e-01 | -3.67997920e-01 3.81207207e-01 -2.57925299e-01 14 -1.27284451e+00 -2.80747057e+00 1.78254232e-01 | -1.27284451e+00 -2.80747057e+00 1.78254232e-01 15 -8.65107855e-02 5.72256782e-01 4.14854465e-02 | -8.65107855e-02 5.72256782e-01 4.14854465e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr (Configuration in file "config-Zr.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.05112553e-01 1.41456626e-01 9.68462113e-01 -9.72456052e-01 1.41388122e-01 1.85306843e-01 -1.10716158e-01 -9.79795602e-01 1.66560830e-01 Translation vector = -6.46909696e-01 1.25389060e-01 -3.07170797e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 3640.3969868471836 V(Q*r_1,...,Q*r_N) = 3640.3969868471836 V(r_1,...,r_N) = 3640.3969868471713 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.09514542e+02 1.87599000e+02 4.55133286e+02 | -4.09514542e+02 1.87599000e+02 4.55133286e+02 1 7.56754977e+02 4.20538717e+01 4.36174287e+03 | 7.56754977e+02 4.20538717e+01 4.36174287e+03 2 -4.79323253e+02 -5.96574383e+01 3.81588007e+02 | -4.79323253e+02 -5.96574383e+01 3.81588007e+02 3 -4.52379202e+02 -2.13778298e+03 -1.07660564e+02 | -4.52379202e+02 -2.13778298e+03 -1.07660564e+02 4 -2.15106704e+03 2.29088933e+03 -1.66669365e+03 | -2.15106704e+03 2.29088933e+03 -1.66669365e+03 5 -3.14652000e+02 3.23502917e+01 -6.24941667e+02 | -3.14652000e+02 3.23502917e+01 -6.24941667e+02 6 -1.48867146e+03 -1.87355035e+03 -2.70508555e+03 | -1.48867146e+03 -1.87355035e+03 -2.70508555e+03 7 -4.64090831e+02 -4.10868663e+02 -6.12807589e+02 | -4.64090831e+02 -4.10868663e+02 -6.12807589e+02 8 -8.49323291e+02 5.11894524e+02 1.16921769e+03 | -8.49323291e+02 5.11894524e+02 1.16921769e+03 9 1.68434065e+03 2.82932273e+02 -1.79496635e+02 | 1.68434065e+03 2.82932273e+02 -1.79496635e+02 10 2.35678275e+02 -3.02901149e+02 1.64773807e+03 | 2.35678275e+02 -3.02901149e+02 1.64773807e+03 11 1.57454305e+02 -8.16114350e+01 2.60463754e+01 | 1.57454305e+02 -8.16114350e+01 2.60463754e+01 12 3.02464654e+02 8.66358189e+02 -4.49623379e+02 | 3.02464654e+02 8.66358189e+02 -4.49623379e+02 13 7.37255485e+02 4.71211237e+02 -3.56966227e+02 | 7.37255485e+02 4.71211237e+02 -3.56966227e+02 14 2.18213707e+03 1.94665953e+02 -1.32098724e+03 | 2.18213707e+03 1.94665953e+02 -1.32098724e+03 15 5.52936191e+02 -1.35826523e+01 -1.72037945e+01 | 5.52936191e+02 -1.35826523e+01 -1.72037945e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user01 (Configuration in file "config-user01.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 1.87891004e-01 3.24327084e-01 -9.27097036e-01 9.72449677e-03 9.43247604e-01 3.31947874e-01 9.82141744e-01 -7.13855716e-02 1.74073822e-01 Translation vector = 4.99460710e-01 1.23208427e+00 -2.84642087e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.38183215289905154 V(Q*r_1,...,Q*r_N) = -0.38183215289905154 V(r_1,...,r_N) = -0.38183215289905154 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.12606718e-03 3.01629332e-02 2.14313063e-02 | -5.12606718e-03 3.01629332e-02 2.14313063e-02 1 9.40605076e-03 1.98780290e-02 2.16127230e-02 | 9.40605076e-03 1.98780290e-02 2.16127230e-02 2 -3.47952656e-02 8.63827567e-02 2.01774721e-02 | -3.47952656e-02 8.63827567e-02 2.01774721e-02 3 1.65904638e-03 -4.00458941e-02 -8.45884186e-02 | 1.65904638e-03 -4.00458941e-02 -8.45884186e-02 4 -3.25591753e-02 1.06211193e-02 4.80332541e-02 | -3.25591753e-02 1.06211193e-02 4.80332541e-02 5 -3.37784324e-02 -6.61989541e-02 2.10326619e-02 | -3.37784324e-02 -6.61989541e-02 2.10326619e-02 6 -7.23360712e-02 4.39998459e-02 1.38329854e-02 | -7.23360712e-02 4.39998459e-02 1.38329854e-02 7 -2.98845660e-02 -5.43353316e-02 -6.96113817e-02 | -2.98845660e-02 -5.43353316e-02 -6.96113817e-02 8 1.19234014e-02 3.97163506e-02 5.51877310e-02 | 1.19234014e-02 3.97163506e-02 5.51877310e-02 9 5.27780837e-02 -3.68891661e-02 -1.45524303e-02 | 5.27780837e-02 -3.68891661e-02 -1.45524303e-02 10 2.33068671e-02 4.89525026e-02 -2.55501220e-02 | 2.33068671e-02 4.89525026e-02 -2.55501220e-02 11 1.65582509e-02 -1.06065424e-03 -2.46522485e-02 | 1.65582509e-02 -1.06065424e-03 -2.46522485e-02 12 2.44994029e-02 -3.65264827e-03 5.43196066e-02 | 2.44994029e-02 -3.65264827e-03 5.43196066e-02 13 4.24324605e-02 -6.87704821e-02 2.23880546e-02 | 4.24324605e-02 -6.87704821e-02 2.23880546e-02 14 2.03516598e-02 1.05999046e-02 -4.05212412e-02 | 2.03516598e-02 1.05999046e-02 -4.05212412e-02 15 5.56435409e-03 -1.93603114e-02 -1.85399526e-02 | 5.56435409e-03 -1.93603114e-02 -1.85399526e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user02 (Configuration in file "config-user02.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.19833384e-01 -7.28677256e-01 2.91266257e-01 7.09409904e-01 -3.61636539e-01 6.04943470e-01 -3.35476027e-01 5.81591326e-01 7.41085262e-01 Translation vector = 1.32410762e+00 -2.83363037e+00 2.94758134e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.49570656657452816 V(Q*r_1,...,Q*r_N) = -0.49570656657452816 V(r_1,...,r_N) = -0.49570656657452883 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.75917973e-02 1.95023328e-02 1.14979055e-02 | -1.75917973e-02 1.95023328e-02 1.14979055e-02 1 -1.65949369e-02 6.26372145e-02 -9.67592505e-03 | -1.65949369e-02 6.26372145e-02 -9.67592505e-03 2 -2.62600660e-03 1.25957801e-02 7.46140140e-02 | -2.62600660e-03 1.25957801e-02 7.46140140e-02 3 4.70390960e-02 -4.62859916e-02 6.46133412e-02 | 4.70390960e-02 -4.62859916e-02 6.46133412e-02 4 -4.44580074e-02 7.62718706e-02 3.64558758e-02 | -4.44580074e-02 7.62718706e-02 3.64558758e-02 5 6.22422165e-02 1.49382456e-02 -9.41495448e-02 | 6.22422165e-02 1.49382456e-02 -9.41495448e-02 6 2.05053935e-02 4.54661687e-02 9.76019478e-02 | 2.05053935e-02 4.54661687e-02 9.76019478e-02 7 1.00897918e-01 -1.26168266e-02 -1.56122087e-02 | 1.00897918e-01 -1.26168266e-02 -1.56122087e-02 8 -3.91828420e-02 1.35218982e-03 3.91202399e-03 | -3.91828420e-02 1.35218982e-03 3.91202399e-03 9 -5.38894601e-02 -1.67766834e-02 -4.57841252e-02 | -5.38894601e-02 -1.67766834e-02 -4.57841252e-02 10 -8.18369715e-02 -9.46841303e-02 3.05840794e-02 | -8.18369715e-02 -9.46841303e-02 3.05840794e-02 11 8.43699083e-03 -9.28212515e-02 -3.73061237e-03 | 8.43699083e-03 -9.28212515e-02 -3.73061237e-03 12 -3.69121966e-02 3.00266650e-02 -3.96785537e-02 | -3.69121966e-02 3.00266650e-02 -3.96785537e-02 13 -3.34488220e-03 2.36094930e-02 -7.73921477e-02 | -3.34488220e-03 2.36094930e-02 -7.73921477e-02 14 -2.98818592e-02 3.64523937e-02 3.80005638e-02 | -2.98818592e-02 3.64523937e-02 3.80005638e-02 15 8.71973452e-02 -5.96674703e-02 -7.12566340e-02 | 8.71973452e-02 -5.96674703e-02 -7.12566340e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user03 (Configuration in file "config-user03.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 9.39040612e-01 -3.16670709e-01 -1.33874535e-01 -7.97397616e-02 -5.79375642e-01 8.11150687e-01 -3.34431308e-01 -7.51028314e-01 -5.69308504e-01 Translation vector = 1.80372638e+00 1.27507618e+00 2.23391054e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5681368448991285 V(Q*r_1,...,Q*r_N) = -0.5681368448991289 V(r_1,...,r_N) = -0.568136844899129 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.51318447e-02 5.11129759e-03 -6.64264172e-02 | 2.51318447e-02 5.11129759e-03 -6.64264172e-02 1 5.57974530e-02 -1.28595581e-01 -2.13959103e-02 | 5.57974530e-02 -1.28595581e-01 -2.13959103e-02 2 -6.41111108e-02 9.54299609e-03 -6.89483495e-02 | -6.41111108e-02 9.54299609e-03 -6.89483495e-02 3 -7.07997814e-02 1.88804069e-02 5.82279525e-03 | -7.07997814e-02 1.88804069e-02 5.82279525e-03 4 7.92662622e-02 6.86150070e-02 -3.80365328e-02 | 7.92662622e-02 6.86150070e-02 -3.80365328e-02 5 6.38395843e-02 8.37834116e-02 5.79021075e-02 | 6.38395843e-02 8.37834116e-02 5.79021075e-02 6 -1.11560882e-01 1.77858571e-01 2.06464190e-02 | -1.11560882e-01 1.77858571e-01 2.06464190e-02 7 -4.13891015e-02 4.30585936e-02 2.59887504e-02 | -4.13891015e-02 4.30585936e-02 2.59887504e-02 8 3.54559398e-02 -3.68017806e-02 -2.22910377e-02 | 3.54559398e-02 -3.68017806e-02 -2.22910377e-02 9 6.72933920e-02 -7.55150659e-02 4.43176661e-02 | 6.72933920e-02 -7.55150659e-02 4.43176661e-02 10 -6.08163646e-02 -5.16369841e-02 -7.72997179e-02 | -6.08163646e-02 -5.16369841e-02 -7.72997179e-02 11 -4.54095344e-02 -4.16696316e-02 2.83672264e-02 | -4.54095344e-02 -4.16696316e-02 2.83672264e-02 12 7.17525181e-02 -1.56166724e-02 -2.90725649e-02 | 7.17525181e-02 -1.56166724e-02 -2.90725649e-02 13 6.80369004e-02 -3.32588422e-02 8.67440592e-02 | 6.80369004e-02 -3.32588422e-02 8.67440592e-02 14 -4.29802785e-02 -1.05421801e-02 -4.69305366e-02 | -4.29802785e-02 -1.05421801e-02 -4.69305366e-02 15 -2.95068411e-02 -1.32135455e-02 1.00612043e-01 | -2.95068411e-02 -1.32135455e-02 1.00612043e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user04 (Configuration in file "config-user04.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -3.20922604e-01 -6.93711137e-01 6.44805041e-01 4.66407841e-01 -7.08297265e-01 -5.29885563e-01 8.24301164e-01 1.30689872e-01 5.50860916e-01 Translation vector = 5.25723002e-01 -1.21363611e+00 -2.84961526e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.46890844220963757 V(Q*r_1,...,Q*r_N) = -0.46890844220963757 V(r_1,...,r_N) = -0.4689084422096372 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.98204046e-03 -1.86497232e-02 2.14920452e-02 | -7.98204046e-03 -1.86497232e-02 2.14920452e-02 1 -2.12496405e-03 -4.65401718e-02 7.89564097e-02 | -2.12496405e-03 -4.65401718e-02 7.89564097e-02 2 2.83371657e-03 -4.66086535e-02 2.11550596e-02 | 2.83371657e-03 -4.66086535e-02 2.11550596e-02 3 5.03979025e-02 -5.49433011e-02 -7.12261510e-02 | 5.03979025e-02 -5.49433011e-02 -7.12261510e-02 4 2.12003183e-02 3.92318840e-03 5.17411010e-02 | 2.12003183e-02 3.92318840e-03 5.17411010e-02 5 7.66706318e-02 5.20747361e-02 4.08844984e-02 | 7.66706318e-02 5.20747361e-02 4.08844984e-02 6 5.38519784e-02 -2.84351290e-02 4.23886358e-02 | 5.38519784e-02 -2.84351290e-02 4.23886358e-02 7 5.34994376e-02 7.50167437e-03 -3.39548091e-02 | 5.34994376e-02 7.50167437e-03 -3.39548091e-02 8 -5.07839269e-02 -5.99289003e-03 3.33229156e-02 | -5.07839269e-02 -5.99289003e-03 3.33229156e-02 9 -7.86568458e-02 5.09192683e-02 -2.16156276e-02 | -7.86568458e-02 5.09192683e-02 -2.16156276e-02 10 -9.46010889e-02 -7.86612024e-02 9.40666009e-03 | -9.46010889e-02 -7.86612024e-02 9.40666009e-03 11 -1.45886548e-02 6.73694144e-03 -7.63098157e-02 | -1.45886548e-02 6.73694144e-03 -7.63098157e-02 12 -2.75979014e-02 3.23598463e-02 8.68800719e-02 | -2.75979014e-02 3.23598463e-02 8.68800719e-02 13 1.30357782e-03 8.38070816e-02 -5.90365895e-02 | 1.30357782e-03 8.38070816e-02 -5.90365895e-02 14 1.65400045e-02 2.42246911e-02 -8.82730649e-02 | 1.65400045e-02 2.42246911e-02 -8.82730649e-02 15 3.78547029e-05 1.82836433e-02 -3.58113392e-02 | 3.78547029e-05 1.82836433e-02 -3.58113392e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user05 (Configuration in file "config-user05.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.24773794e-01 -3.19803315e-01 4.66341107e-01 -4.43162777e-01 -8.77812526e-01 1.81801878e-01 3.51219222e-01 -3.56610445e-01 -8.65721693e-01 Translation vector = 1.42326466e+00 -9.72868435e-01 -2.62629951e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.48858993944077944 V(Q*r_1,...,Q*r_N) = -0.48858993944077944 V(r_1,...,r_N) = -0.4885899394407784 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.11499657e-02 -4.35883450e-02 -3.73943305e-02 | 4.11499657e-02 -4.35883450e-02 -3.73943305e-02 1 -4.07620279e-02 -3.69401600e-02 -3.84826295e-03 | -4.07620279e-02 -3.69401600e-02 -3.84826295e-03 2 9.42645567e-03 -3.93930982e-02 -6.70880648e-02 | 9.42645567e-03 -3.93930982e-02 -6.70880648e-02 3 -7.79280063e-02 3.56422508e-02 -3.30442761e-02 | -7.79280063e-02 3.56422508e-02 -3.30442761e-02 4 8.30465606e-02 2.32743743e-02 -1.70208077e-02 | 8.30465606e-02 2.32743743e-02 -1.70208077e-02 5 4.85404716e-02 5.06188333e-02 2.13286065e-02 | 4.85404716e-02 5.06188333e-02 2.13286065e-02 6 2.98192276e-02 7.16720678e-02 -6.70374860e-02 | 2.98192276e-02 7.16720678e-02 -6.70374860e-02 7 -2.44465363e-02 5.69565695e-02 -2.26864753e-02 | -2.44465363e-02 5.69565695e-02 -2.26864753e-02 8 9.89225506e-03 -6.96971904e-02 -7.75031458e-04 | 9.89225506e-03 -6.96971904e-02 -7.75031458e-04 9 -3.82021417e-02 -3.38837614e-02 7.17336485e-02 | -3.82021417e-02 -3.38837614e-02 7.17336485e-02 10 3.97641383e-03 -1.16512187e-01 -3.27780479e-02 | 3.97641383e-03 -1.16512187e-01 -3.27780479e-02 11 -9.17007166e-02 6.27701277e-02 4.28348382e-02 | -9.17007166e-02 6.27701277e-02 4.28348382e-02 12 7.32988461e-02 2.31706568e-03 6.50375900e-02 | 7.32988461e-02 2.31706568e-03 6.50375900e-02 13 2.87133669e-02 1.82565978e-02 9.10790594e-02 | 2.87133669e-02 1.82565978e-02 9.10790594e-02 14 -2.50686767e-02 -7.81156631e-03 -2.88713398e-02 | -2.50686767e-02 -7.81156631e-03 -2.88713398e-02 15 -2.97554576e-02 2.63184213e-02 1.85303799e-02 | -2.97554576e-02 2.63184213e-02 1.85303799e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user06 (Configuration in file "config-user06.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 1.14969823e-01 7.32902550e-01 -6.70548873e-01 9.93368492e-01 -8.54961079e-02 7.68729719e-02 -9.88921666e-04 -6.74940196e-01 -7.37871774e-01 Translation vector = -1.91408236e+00 -1.37740801e+00 2.07572645e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5901832509302098 V(Q*r_1,...,Q*r_N) = -0.5901832509302101 V(r_1,...,r_N) = -0.5901832509302098 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.99125471e-04 3.23250225e-02 -7.19693279e-02 | 2.99125471e-04 3.23250225e-02 -7.19693279e-02 1 -6.64372534e-02 -6.14777437e-02 -2.29208316e-02 | -6.64372534e-02 -6.14777437e-02 -2.29208316e-02 2 1.25100793e-02 5.07020202e-03 -8.20722298e-02 | 1.25100793e-02 5.07020202e-03 -8.20722298e-02 3 4.31718886e-02 -1.30795931e-01 1.50959399e-02 | 4.31718886e-02 -1.30795931e-01 1.50959399e-02 4 -4.84933683e-02 5.96397383e-02 -3.96522748e-02 | -4.84933683e-02 5.96397383e-02 -3.96522748e-02 5 -4.42341178e-02 -1.05728990e-02 4.60414449e-02 | -4.42341178e-02 -1.05728990e-02 4.60414449e-02 6 -1.17519034e-01 4.95701693e-02 -1.55745601e-02 | -1.17519034e-01 4.95701693e-02 -1.55745601e-02 7 -2.82303393e-02 -1.43243258e-02 8.22788776e-03 | -2.82303393e-02 -1.43243258e-02 8.22788776e-03 8 1.15979328e-01 8.77055535e-02 -4.69125053e-02 | 1.15979328e-01 8.77055535e-02 -4.69125053e-02 9 1.49702747e-01 -5.40382414e-02 5.27017566e-02 | 1.49702747e-01 -5.40382414e-02 5.27017566e-02 10 6.87792886e-02 -3.34329752e-02 -3.41920109e-02 | 6.87792886e-02 -3.34329752e-02 -3.41920109e-02 11 1.80378599e-01 -1.71778718e-01 2.30605876e-03 | 1.80378599e-01 -1.71778718e-01 2.30605876e-03 12 -6.78736895e-02 1.52839549e-01 2.69696161e-02 | -6.78736895e-02 1.52839549e-01 2.69696161e-02 13 -2.52985123e-02 -1.94897430e-03 9.17956063e-02 | -2.52985123e-02 -1.94897430e-03 9.17956063e-02 14 -1.64815185e-01 1.16780568e-01 1.81880261e-02 | -1.64815185e-01 1.16780568e-01 1.81880261e-02 15 -7.91955653e-03 -2.55609942e-02 5.19674039e-02 | -7.91955653e-03 -2.55609942e-02 5.19674039e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user07 (Configuration in file "config-user07.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -5.66972061e-01 -5.67676761e-01 -5.96896789e-01 -5.91759303e-01 7.84772562e-01 -1.84263271e-01 5.73030199e-01 2.48747101e-01 -7.80872122e-01 Translation vector = 1.66543230e+00 -1.40942696e+00 -2.26041043e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5051643786900649 V(Q*r_1,...,Q*r_N) = -0.5051643786900655 V(r_1,...,r_N) = -0.5051643786900656 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.44273120e-02 2.89567367e-03 6.96965520e-03 | -7.44273120e-02 2.89567367e-03 6.96965520e-03 1 -7.29739052e-03 -8.75665449e-03 2.52191111e-02 | -7.29739052e-03 -8.75665449e-03 2.52191111e-02 2 -4.81248369e-02 4.90063827e-02 -4.93362837e-02 | -4.81248369e-02 4.90063827e-02 -4.93362837e-02 3 2.86553402e-02 5.77602307e-02 -5.80706907e-02 | 2.86553402e-02 5.77602307e-02 -5.80706907e-02 4 -4.62435794e-02 -7.32064466e-02 -3.60391796e-02 | -4.62435794e-02 -7.32064466e-02 -3.60391796e-02 5 2.66027558e-02 -6.53161719e-02 -3.06154153e-02 | 2.66027558e-02 -6.53161719e-02 -3.06154153e-02 6 -9.74010854e-02 -9.19584743e-03 -6.71327910e-02 | -9.74010854e-02 -9.19584743e-03 -6.71327910e-02 7 1.10465035e-01 -2.04090236e-02 -4.53823262e-02 | 1.10465035e-01 -2.04090236e-02 -4.53823262e-02 8 -1.52729448e-02 1.04834529e-02 4.50681503e-02 | -1.52729448e-02 1.04834529e-02 4.50681503e-02 9 -4.66132367e-03 9.77763242e-03 1.60198721e-01 | -4.66132367e-03 9.77763242e-03 1.60198721e-01 10 -3.08224743e-02 9.56154857e-02 2.87872505e-02 | -3.08224743e-02 9.56154857e-02 2.87872505e-02 11 4.61271779e-02 4.26297984e-02 1.05396509e-02 | 4.61271779e-02 4.26297984e-02 1.05396509e-02 12 -2.50756217e-02 -2.95008183e-02 5.75840107e-02 | -2.50756217e-02 -2.95008183e-02 5.75840107e-02 13 2.57976172e-02 -3.57329740e-02 3.38035978e-02 | 2.57976172e-02 -3.57329740e-02 3.38035978e-02 14 4.71640593e-02 -3.28718234e-02 -6.93865582e-02 | 4.71640593e-02 -3.28718234e-02 -6.93865582e-02 15 6.45145831e-02 6.82110323e-03 -1.22069030e-02 | 6.45145831e-02 6.82110323e-03 -1.22069030e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user08 (Configuration in file "config-user08.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.25938739e-01 -9.73125756e-01 -4.44741311e-02 9.71785965e-01 2.21984362e-01 7.97181378e-02 -6.77032115e-02 -6.12307519e-02 9.95824819e-01 Translation vector = 1.22589090e+00 2.79509889e+00 -7.44458270e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5212201046687813 V(Q*r_1,...,Q*r_N) = -0.5212201046687813 V(r_1,...,r_N) = -0.5212201046687817 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.59626221e-02 1.89967902e-02 1.24543567e-02 | -1.59626221e-02 1.89967902e-02 1.24543567e-02 1 -2.30218311e-02 5.49053768e-02 8.83715298e-02 | -2.30218311e-02 5.49053768e-02 8.83715298e-02 2 -3.03884080e-02 4.51195451e-03 2.64635429e-02 | -3.03884080e-02 4.51195451e-03 2.64635429e-02 3 -2.48834091e-02 -5.73132295e-02 1.45687834e-02 | -2.48834091e-02 -5.73132295e-02 1.45687834e-02 4 3.36581222e-02 5.28622859e-02 5.19601844e-02 | 3.36581222e-02 5.28622859e-02 5.19601844e-02 5 8.07345394e-02 7.67202546e-03 4.10185032e-02 | 8.07345394e-02 7.67202546e-03 4.10185032e-02 6 1.72017443e-02 -1.79303399e-02 7.20976365e-02 | 1.72017443e-02 -1.79303399e-02 7.20976365e-02 7 2.38893187e-02 -5.68616946e-02 3.39602729e-02 | 2.38893187e-02 -5.68616946e-02 3.39602729e-02 8 -2.63591111e-02 4.86737461e-02 -1.52279217e-02 | -2.63591111e-02 4.86737461e-02 -1.52279217e-02 9 -5.09291780e-02 9.44866087e-02 -1.91361999e-01 | -5.09291780e-02 9.44866087e-02 -1.91361999e-01 10 -1.43228343e-01 -4.63869547e-02 -3.93291941e-02 | -1.43228343e-01 -4.63869547e-02 -3.93291941e-02 11 -4.02351171e-02 -6.41213123e-02 -4.88289367e-02 | -4.02351171e-02 -6.41213123e-02 -4.88289367e-02 12 4.54948376e-02 1.05174963e-01 -2.26729399e-02 | 4.54948376e-02 1.05174963e-01 -2.26729399e-02 13 4.88071894e-02 5.46823350e-04 -5.16858239e-02 | 4.88071894e-02 5.46823350e-04 -5.16858239e-02 14 7.90862781e-02 -1.16957991e-01 5.85149161e-02 | 7.90862781e-02 -1.16957991e-01 5.85149161e-02 15 2.61359896e-02 -2.82590523e-02 -3.03029105e-02 | 2.61359896e-02 -2.82590523e-02 -3.03029105e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user09 (Configuration in file "config-user09.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.79218991e-01 7.48411179e-01 -4.58508306e-01 -6.48419420e-01 6.53958576e-01 3.89731237e-01 5.91524653e-01 1.10539080e-01 7.98673711e-01 Translation vector = 1.46272914e+00 -2.81125138e-01 -2.76604348e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5819477990183067 V(Q*r_1,...,Q*r_N) = -0.5819477990183067 V(r_1,...,r_N) = -0.5819477990183055 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.87625338e-02 1.87830731e-02 1.11029004e-01 | 4.87625338e-02 1.87830731e-02 1.11029004e-01 1 -1.88002826e-03 -6.08524072e-02 -9.02092942e-03 | -1.88002826e-03 -6.08524072e-02 -9.02092942e-03 2 -4.70911478e-03 1.05083606e-01 1.18115083e-02 | -4.70911478e-03 1.05083606e-01 1.18115083e-02 3 -3.03459833e-02 8.39469274e-02 -3.23205425e-02 | -3.03459833e-02 8.39469274e-02 -3.23205425e-02 4 -2.14650853e-02 -5.00975991e-02 7.08833532e-02 | -2.14650853e-02 -5.00975991e-02 7.08833532e-02 5 -6.94670401e-02 -3.50940071e-02 2.60539408e-02 | -6.94670401e-02 -3.50940071e-02 2.60539408e-02 6 -7.77578952e-02 2.04073604e-02 2.70015936e-02 | -7.77578952e-02 2.04073604e-02 2.70015936e-02 7 -7.04390885e-02 1.14351291e-02 -9.59618068e-03 | -7.04390885e-02 1.14351291e-02 -9.59618068e-03 8 6.20875493e-02 -1.38145400e-02 1.49332746e-02 | 6.20875493e-02 -1.38145400e-02 1.49332746e-02 9 1.45217131e-01 -1.85866815e-01 -6.34524191e-02 | 1.45217131e-01 -1.85866815e-01 -6.34524191e-02 10 6.23606555e-02 2.10925289e-01 -5.26857206e-04 | 6.23606555e-02 2.10925289e-01 -5.26857206e-04 11 2.30889963e-03 3.13357994e-02 -8.92333630e-02 | 2.30889963e-03 3.13357994e-02 -8.92333630e-02 12 4.60562612e-02 -4.61864561e-02 2.67001370e-02 | 4.60562612e-02 -4.61864561e-02 2.67001370e-02 13 6.68413390e-03 -8.00801615e-02 -4.13723180e-02 | 6.68413390e-03 -8.00801615e-02 -4.13723180e-02 14 -7.96928950e-02 -2.32755557e-03 4.38727353e-04 | -7.96928950e-02 -2.32755557e-03 4.38727353e-04 15 -1.77200337e-02 -7.59764329e-03 -4.33289290e-02 | -1.77200337e-02 -7.59764329e-03 -4.33289290e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user10 (Configuration in file "config-user10.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.10192715e-01 7.32859545e-01 -3.00968001e-01 -1.82861558e-01 -4.99912503e-01 -8.46551322e-01 -7.70860884e-01 -4.61523972e-01 4.39054805e-01 Translation vector = 6.84087223e-01 7.51151909e-02 -3.06528739e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.45465087839634793 V(Q*r_1,...,Q*r_N) = -0.4546508783963481 V(r_1,...,r_N) = -0.4546508783963483 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.35965404e-03 -2.40629041e-02 -1.26681541e-02 | -7.35965404e-03 -2.40629041e-02 -1.26681541e-02 1 -6.54390729e-02 -2.54295875e-02 -3.39888279e-02 | -6.54390729e-02 -2.54295875e-02 -3.39888279e-02 2 2.76672133e-02 -7.95403891e-02 1.70996282e-02 | 2.76672133e-02 -7.95403891e-02 1.70996282e-02 3 7.87415286e-02 -3.30756971e-02 8.15153523e-02 | 7.87415286e-02 -3.30756971e-02 8.15153523e-02 4 -4.02500398e-02 -1.17760379e-01 -5.70258850e-02 | -4.02500398e-02 -1.17760379e-01 -5.70258850e-02 5 -5.24990261e-02 1.12781290e-01 5.25928711e-02 | -5.24990261e-02 1.12781290e-01 5.25928711e-02 6 -1.25580336e-02 -5.79024866e-02 6.50636977e-02 | -1.25580336e-02 -5.79024866e-02 6.50636977e-02 7 -1.59839418e-02 2.72352502e-02 6.75502903e-02 | -1.59839418e-02 2.72352502e-02 6.75502903e-02 8 6.61579770e-03 -1.32352534e-02 -4.65681124e-02 | 6.61579770e-03 -1.32352534e-02 -4.65681124e-02 9 1.84573302e-02 4.09698975e-02 -5.13311760e-02 | 1.84573302e-02 4.09698975e-02 -5.13311760e-02 10 1.12054002e-01 3.67113955e-03 -4.68765094e-02 | 1.12054002e-01 3.67113955e-03 -4.68765094e-02 11 7.18277480e-02 3.66361926e-02 2.82892893e-03 | 7.18277480e-02 3.66361926e-02 2.82892893e-03 12 -4.22687752e-02 1.49200221e-02 -4.64187629e-02 | -4.22687752e-02 1.49200221e-02 -4.64187629e-02 13 -2.34175309e-02 2.90749040e-02 -5.03312777e-03 | -2.34175309e-02 2.90749040e-02 -5.03312777e-03 14 -5.61784425e-02 5.35276886e-02 -1.93686308e-03 | -5.61784425e-02 5.35276886e-02 -1.93686308e-03 15 5.90896795e-04 3.21903122e-02 1.51966499e-02 | 5.90896795e-04 3.21903122e-02 1.51966499e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user11 (Configuration in file "config-user11.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 5.53696288e-01 -7.48105654e-01 -3.65729888e-01 -7.42397915e-01 -6.42416930e-01 1.90120550e-01 -3.77181330e-01 1.66248064e-01 -9.11095947e-01 Translation vector = -8.29107970e-01 -3.01312186e+00 -3.21373619e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5933790369878668 V(Q*r_1,...,Q*r_N) = -0.5933790369878671 V(r_1,...,r_N) = -0.5933790369878679 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.23930930e-02 -4.13262390e-02 -6.19039593e-02 | -3.23930930e-02 -4.13262390e-02 -6.19039593e-02 1 -4.29242268e-02 6.86563223e-02 -7.80501137e-02 | -4.29242268e-02 6.86563223e-02 -7.80501137e-02 2 -4.52727359e-02 -3.06859737e-02 -4.35116191e-02 | -4.52727359e-02 -3.06859737e-02 -4.35116191e-02 3 -3.38291988e-02 5.85961647e-02 2.96847544e-02 | -3.38291988e-02 5.85961647e-02 2.96847544e-02 4 1.80960231e-02 -3.64501375e-02 -7.00626131e-02 | 1.80960231e-02 -3.64501375e-02 -7.00626131e-02 5 1.52546386e-01 3.58725845e-02 2.21270918e-02 | 1.52546386e-01 3.58725845e-02 2.21270918e-02 6 -1.32962410e-01 4.18295511e-02 -7.94561061e-02 | -1.32962410e-01 4.18295511e-02 -7.94561061e-02 7 -8.01857963e-03 6.30736414e-02 -2.70303784e-02 | -8.01857963e-03 6.30736414e-02 -2.70303784e-02 8 -1.22036244e-02 -1.26787988e-01 3.28245159e-02 | -1.22036244e-02 -1.26787988e-01 3.28245159e-02 9 -1.94503189e-02 -4.33249825e-02 1.83274453e-01 | -1.94503189e-02 -4.33249825e-02 1.83274453e-01 10 -8.78464691e-02 -2.44049525e-02 4.01586569e-02 | -8.78464691e-02 -2.44049525e-02 4.01586569e-02 11 -3.08949058e-02 7.09235870e-03 8.93164054e-02 | -3.08949058e-02 7.09235870e-03 8.93164054e-02 12 1.83359342e-01 -3.89479236e-02 -1.00245009e-01 | 1.83359342e-01 -3.89479236e-02 -1.00245009e-01 13 6.48727124e-02 1.68124057e-02 2.34029319e-02 | 6.48727124e-02 1.68124057e-02 2.34029319e-02 14 -7.48869940e-03 -8.15724929e-03 -3.42362539e-02 | -7.48869940e-03 -8.15724929e-03 -3.42362539e-02 15 3.44097975e-02 5.81524171e-02 7.37072433e-02 | 3.44097975e-02 5.81524171e-02 7.37072433e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user12 (Configuration in file "config-user12.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.38960603e-01 -2.86859252e-01 4.62446619e-01 5.34572475e-01 2.75348061e-01 -7.99009208e-01 1.01869404e-01 9.17548481e-01 3.84353236e-01 Translation vector = -1.41130009e+00 -2.76213003e+00 -4.98471815e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5613687323003587 V(Q*r_1,...,Q*r_N) = -0.5613687323003582 V(r_1,...,r_N) = -0.5613687323003587 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.88898824e-02 -3.01398767e-03 4.36683513e-02 | 2.88898824e-02 -3.01398767e-03 4.36683513e-02 1 -4.24756785e-02 -5.73524742e-02 2.79534181e-02 | -4.24756785e-02 -5.73524742e-02 2.79534181e-02 2 -1.85279008e-03 -1.73502094e-02 2.99148703e-02 | -1.85279008e-03 -1.73502094e-02 2.99148703e-02 3 -5.35250229e-02 -9.35072151e-02 3.50950720e-02 | -5.35250229e-02 -9.35072151e-02 3.50950720e-02 4 9.95467391e-02 -4.01027582e-02 6.66410044e-04 | 9.95467391e-02 -4.01027582e-02 6.66410044e-04 5 7.94122947e-02 3.26874653e-02 -9.49874539e-02 | 7.94122947e-02 3.26874653e-02 -9.49874539e-02 6 1.39605936e-02 -1.01476167e-01 8.41609910e-02 | 1.39605936e-02 -1.01476167e-01 8.41609910e-02 7 -4.72354176e-02 -4.52746727e-02 -6.85771434e-02 | -4.72354176e-02 -4.52746727e-02 -6.85771434e-02 8 1.32366734e-02 9.28112105e-02 9.18026923e-02 | 1.32366734e-02 9.28112105e-02 9.18026923e-02 9 -3.75058527e-02 1.04805167e-01 -3.56604023e-02 | -3.75058527e-02 1.04805167e-01 -3.56604023e-02 10 3.07145162e-02 2.34658548e-02 1.89533107e-01 | 3.07145162e-02 2.34658548e-02 1.89533107e-01 11 -1.45773611e-01 2.34541829e-02 -1.27505515e-01 | -1.45773611e-01 2.34541829e-02 -1.27505515e-01 12 7.37860066e-02 5.11604071e-02 -5.15088802e-02 | 7.37860066e-02 5.11604071e-02 -5.15088802e-02 13 1.73104279e-02 2.44106930e-02 -3.06766150e-02 | 1.73104279e-02 2.44106930e-02 -3.06766150e-02 14 1.44921019e-02 8.35200893e-03 -5.03583255e-02 | 1.44921019e-02 8.35200893e-03 -5.03583255e-02 15 -4.29808628e-02 -3.06950522e-03 -4.35205770e-02 | -4.29808628e-02 -3.06950522e-03 -4.35205770e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user13 (Configuration in file "config-user13.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -8.87801152e-01 4.04479999e-01 -2.19556473e-01 1.75495680e-01 7.38547569e-01 6.50959871e-01 4.25453148e-01 5.39391711e-01 -7.26667875e-01 Translation vector = -1.51725197e+00 1.77213635e+00 -2.10406360e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.6206231906425609 V(Q*r_1,...,Q*r_N) = -0.6206231906425609 V(r_1,...,r_N) = -0.6206231906425608 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.53936490e-02 7.64098924e-02 1.94129668e-02 | -4.53936490e-02 7.64098924e-02 1.94129668e-02 1 -5.11168674e-02 -6.62038088e-02 3.49048530e-02 | -5.11168674e-02 -6.62038088e-02 3.49048530e-02 2 7.66248839e-02 1.17378570e-01 -4.38220118e-02 | 7.66248839e-02 1.17378570e-01 -4.38220118e-02 3 6.56432836e-02 -1.26764868e-04 -3.86158660e-02 | 6.56432836e-02 -1.26764868e-04 -3.86158660e-02 4 -6.28220256e-02 4.89419115e-02 -1.39635546e-02 | -6.28220256e-02 4.89419115e-02 -1.39635546e-02 5 -3.64912288e-02 -7.94071862e-02 -1.69722544e-01 | -3.64912288e-02 -7.94071862e-02 -1.69722544e-01 6 1.25316234e-02 5.76650201e-02 -1.00015417e-01 | 1.25316234e-02 5.76650201e-02 -1.00015417e-01 7 2.07678737e-02 -3.36027772e-02 -6.42477093e-02 | 2.07678737e-02 -3.36027772e-02 -6.42477093e-02 8 -2.02953889e-02 2.40965567e-02 4.90057406e-02 | -2.02953889e-02 2.40965567e-02 4.90057406e-02 9 -2.10335378e-02 -1.45091335e-02 1.70913721e-01 | -2.10335378e-02 -1.45091335e-02 1.70913721e-01 10 6.83976419e-02 6.07687882e-02 4.55498098e-02 | 6.83976419e-02 6.07687882e-02 4.55498098e-02 11 6.12800695e-02 -2.82717807e-02 2.08638582e-02 | 6.12800695e-02 -2.82717807e-02 2.08638582e-02 12 -8.86294953e-02 -1.12207375e-02 1.76928715e-01 | -8.86294953e-02 -1.12207375e-02 1.76928715e-01 13 -5.13407800e-02 -7.21328176e-02 2.78743034e-02 | -5.13407800e-02 -7.21328176e-02 2.78743034e-02 14 1.29577517e-02 2.01329322e-02 -9.08552790e-02 | 1.29577517e-02 2.01329322e-02 -9.08552790e-02 15 5.89198453e-02 -9.99186643e-02 -2.42115859e-02 | 5.89198453e-02 -9.99186643e-02 -2.42115859e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user14 (Configuration in file "config-user14.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -7.05690711e-01 -7.07689242e-01 -3.43009954e-02 7.08362518e-01 -7.03685818e-01 -5.52160504e-02 1.49386808e-02 -6.32629933e-02 9.97885078e-01 Translation vector = 2.17589649e+00 -1.95869901e+00 1.13955125e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.42425249706623136 V(Q*r_1,...,Q*r_N) = -0.42425249706623136 V(r_1,...,r_N) = -0.42425249706623147 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.25456763e-02 1.16500367e-02 6.85250310e-02 | -8.25456763e-02 1.16500367e-02 6.85250310e-02 1 5.31523780e-02 1.60081451e-03 -1.47250435e-02 | 5.31523780e-02 1.60081451e-03 -1.47250435e-02 2 -1.34772925e-02 -4.40005753e-02 2.58426616e-02 | -1.34772925e-02 -4.40005753e-02 2.58426616e-02 3 2.61326875e-02 -6.90622620e-02 3.09958648e-02 | 2.61326875e-02 -6.90622620e-02 3.09958648e-02 4 -2.64394432e-02 1.81900041e-02 3.83655199e-02 | -2.64394432e-02 1.81900041e-02 3.83655199e-02 5 5.18869433e-02 2.37068889e-02 6.11235771e-03 | 5.18869433e-02 2.37068889e-02 6.11235771e-03 6 1.86936432e-02 1.18969119e-02 5.63375325e-02 | 1.86936432e-02 1.18969119e-02 5.63375325e-02 7 4.27504979e-02 -2.76343472e-03 3.80612147e-02 | 4.27504979e-02 -2.76343472e-03 3.80612147e-02 8 -3.98893261e-02 -3.70535451e-03 -3.95493118e-02 | -3.98893261e-02 -3.70535451e-03 -3.95493118e-02 9 -3.44122745e-02 1.88592250e-02 -7.04746805e-02 | -3.44122745e-02 1.88592250e-02 -7.04746805e-02 10 -8.03618326e-02 -5.50892242e-02 9.62572109e-03 | -8.03618326e-02 -5.50892242e-02 9.62572109e-03 11 5.62266827e-02 -3.19468419e-02 -6.02478546e-02 | 5.62266827e-02 -3.19468419e-02 -6.02478546e-02 12 -3.65296081e-02 5.56068919e-02 -1.55452998e-02 | -3.65296081e-02 5.56068919e-02 -1.55452998e-02 13 1.02808362e-02 9.53476469e-02 -6.39438532e-02 | 1.02808362e-02 9.53476469e-02 -6.39438532e-02 14 -9.21853135e-03 -2.78699692e-02 4.16158394e-02 | -9.21853135e-03 -2.78699692e-02 4.16158394e-02 15 6.37503158e-02 -2.42075813e-03 -5.09956992e-02 | 6.37503158e-02 -2.42075813e-03 -5.09956992e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user15 (Configuration in file "config-user15.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.72777533e-01 4.57846816e-02 9.60987086e-01 4.89158291e-01 8.53521688e-01 -1.79512933e-01 -8.28442263e-01 5.19041896e-01 2.10425584e-01 Translation vector = 2.74937269e+00 4.08486796e-01 -1.46413550e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.46929690591048834 V(Q*r_1,...,Q*r_N) = -0.46929690591048834 V(r_1,...,r_N) = -0.4692969059104881 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.30893473e-02 5.38319938e-02 3.42570296e-03 | 4.30893473e-02 5.38319938e-02 3.42570296e-03 1 7.47909808e-02 -3.00474330e-02 -4.28816187e-02 | 7.47909808e-02 -3.00474330e-02 -4.28816187e-02 2 7.61131472e-02 2.80295825e-02 4.79043592e-02 | 7.61131472e-02 2.80295825e-02 4.79043592e-02 3 -3.34878658e-02 -6.03663009e-02 7.16771239e-02 | -3.34878658e-02 -6.03663009e-02 7.16771239e-02 4 4.16184928e-02 -6.09663177e-03 -3.20921550e-02 | 4.16184928e-02 -6.09663177e-03 -3.20921550e-02 5 -1.18826571e-03 -6.12317409e-02 -7.49217937e-02 | -1.18826571e-03 -6.12317409e-02 -7.49217937e-02 6 6.39785244e-02 -4.17228895e-02 5.46685135e-02 | 6.39785244e-02 -4.17228895e-02 5.46685135e-02 7 -3.99014274e-03 -3.39784604e-02 1.16745490e-02 | -3.99014274e-03 -3.39784604e-02 1.16745490e-02 8 -1.13909898e-02 1.08218272e-01 -4.54739969e-02 | -1.13909898e-02 1.08218272e-01 -4.54739969e-02 9 -7.32453672e-02 3.67345196e-02 -3.33175871e-02 | -7.32453672e-02 3.67345196e-02 -3.33175871e-02 10 -7.54850919e-02 8.72677851e-02 8.50694655e-02 | -7.54850919e-02 8.72677851e-02 8.50694655e-02 11 -4.81491173e-02 -1.60884458e-02 2.95981775e-02 | -4.81491173e-02 -1.60884458e-02 2.95981775e-02 12 1.79794310e-03 1.93557870e-02 -6.08734886e-02 | 1.79794310e-03 1.93557870e-02 -6.08734886e-02 13 -2.43873252e-02 -1.94751262e-02 -4.79279248e-02 | -2.43873252e-02 -1.94751262e-02 -4.79279248e-02 14 3.01782109e-03 -3.68138149e-02 2.48643215e-02 | 3.01782109e-03 -3.68138149e-02 2.48643215e-02 15 -3.30820911e-02 -2.76170968e-02 8.60635197e-03 | -3.30820911e-02 -2.76170968e-02 8.60635197e-03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user16 (Configuration in file "config-user16.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 2.46220814e-01 -9.08028748e-01 -3.38908696e-01 -9.33972190e-01 -3.15725086e-01 1.67372693e-01 -2.58981194e-01 2.75320656e-01 -9.25811686e-01 Translation vector = 1.95940991e+00 2.54366431e-01 2.44246083e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5435470971769545 V(Q*r_1,...,Q*r_N) = -0.5435470971769545 V(r_1,...,r_N) = -0.5435470971769544 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.91867532e-02 -7.84435177e-02 -6.37793031e-02 | -7.91867532e-02 -7.84435177e-02 -6.37793031e-02 1 7.55920667e-02 3.52639716e-02 4.09510849e-02 | 7.55920667e-02 3.52639716e-02 4.09510849e-02 2 -9.17256747e-02 5.70771674e-02 -2.16094431e-02 | -9.17256747e-02 5.70771674e-02 -2.16094431e-02 3 -6.84307807e-02 5.63705480e-02 1.33405884e-02 | -6.84307807e-02 5.63705480e-02 1.33405884e-02 4 1.99056907e-02 -3.27502275e-02 -6.26711769e-02 | 1.99056907e-02 -3.27502275e-02 -6.26711769e-02 5 1.47000355e-01 -4.43263607e-02 -3.90997219e-02 | 1.47000355e-01 -4.43263607e-02 -3.90997219e-02 6 -1.13080217e-01 5.32116633e-02 -1.02778434e-01 | -1.13080217e-01 5.32116633e-02 -1.02778434e-01 7 7.06894732e-02 1.78075873e-01 -7.11985276e-02 | 7.06894732e-02 1.78075873e-01 -7.11985276e-02 8 -1.85719986e-02 -6.83301527e-02 4.68885364e-02 | -1.85719986e-02 -6.83301527e-02 4.68885364e-02 9 1.09684189e-02 -1.27494298e-02 4.78465721e-02 | 1.09684189e-02 -1.27494298e-02 4.78465721e-02 10 -4.53141724e-02 -1.77406081e-02 1.72122424e-02 | -4.53141724e-02 -1.77406081e-02 1.72122424e-02 11 -1.50831750e-02 2.78908670e-02 6.54398878e-02 | -1.50831750e-02 2.78908670e-02 6.54398878e-02 12 3.17905284e-02 -5.85704127e-02 3.05579901e-04 | 3.17905284e-02 -5.85704127e-02 3.05579901e-04 13 5.59641110e-02 -2.42632901e-02 1.78527005e-02 | 5.59641110e-02 -2.42632901e-02 1.78527005e-02 14 -2.49998576e-02 -1.20573668e-01 6.95925469e-02 | -2.49998576e-02 -1.20573668e-01 6.95925469e-02 15 4.44819852e-02 4.98575770e-02 4.17068676e-02 | 4.44819852e-02 4.98575770e-02 4.17068676e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user17 (Configuration in file "config-user17.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -7.53607881e-01 6.32239786e-01 -1.79855537e-01 -6.96991538e-02 1.95216017e-01 9.78280499e-01 6.53618535e-01 7.49775673e-01 -1.03049750e-01 Translation vector = 5.32398709e-01 5.10667632e-01 -3.05374763e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.4627631020303775 V(Q*r_1,...,Q*r_N) = -0.4627631020303775 V(r_1,...,r_N) = -0.4627631020303775 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.66325121e-03 5.05499594e-02 4.96538462e-02 | -3.66325121e-03 5.05499594e-02 4.96538462e-02 1 -2.93030188e-03 4.19791484e-02 -1.52579528e-02 | -2.93030188e-03 4.19791484e-02 -1.52579528e-02 2 2.35031684e-02 5.82211806e-02 1.47152492e-02 | 2.35031684e-02 5.82211806e-02 1.47152492e-02 3 5.11132450e-02 1.91344679e-02 -3.72750056e-02 | 5.11132450e-02 1.91344679e-02 -3.72750056e-02 4 -3.00809148e-02 2.10293592e-02 2.36396134e-03 | -3.00809148e-02 2.10293592e-02 2.36396134e-03 5 -1.05670340e-01 2.38052871e-02 -5.21419239e-02 | -1.05670340e-01 2.38052871e-02 -5.21419239e-02 6 -2.40261806e-02 9.15397833e-02 1.82552029e-02 | -2.40261806e-02 9.15397833e-02 1.82552029e-02 7 1.36185219e-02 -2.67274563e-02 -8.91029286e-02 | 1.36185219e-02 -2.67274563e-02 -8.91029286e-02 8 -8.26628748e-03 -3.59932930e-02 8.85363212e-02 | -8.26628748e-03 -3.59932930e-02 8.85363212e-02 9 5.05209714e-02 -1.03280251e-01 4.74873541e-02 | 5.05209714e-02 -1.03280251e-01 4.74873541e-02 10 5.71301214e-02 2.39623882e-03 4.17702579e-02 | 5.71301214e-02 2.39623882e-03 4.17702579e-02 11 4.29768383e-02 -3.13229670e-02 -1.20702890e-02 | 4.29768383e-02 -3.13229670e-02 -1.20702890e-02 12 -8.84426252e-02 -3.76972806e-03 6.24670540e-02 | -8.84426252e-02 -3.76972806e-03 6.24670540e-02 13 -1.64517763e-02 -6.10214627e-02 -3.43943251e-02 | -1.64517763e-02 -6.10214627e-02 -3.43943251e-02 14 4.53898984e-02 -2.91662078e-02 -6.37042527e-02 | 4.53898984e-02 -2.91662078e-02 -6.37042527e-02 15 -4.72108720e-03 -1.73740592e-02 -2.13025689e-02 | -4.72108720e-03 -1.73740592e-02 -2.13025689e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user18 (Configuration in file "config-user18.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -5.66300669e-01 4.55902898e-02 8.22936861e-01 1.00911379e-01 -9.87121665e-01 1.24127803e-01 8.17997827e-01 1.53337351e-01 5.54407081e-01 Translation vector = 1.25185674e+00 -2.80085987e+00 6.76493224e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5019515315936537 V(Q*r_1,...,Q*r_N) = -0.5019515315936541 V(r_1,...,r_N) = -0.5019515315936545 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.97507666e-02 -7.82464418e-02 1.37325139e-01 | 2.97507666e-02 -7.82464418e-02 1.37325139e-01 1 -8.14215968e-03 5.07119678e-02 -7.51432270e-02 | -8.14215968e-03 5.07119678e-02 -7.51432270e-02 2 6.72873039e-02 -6.08560580e-02 4.05467410e-02 | 6.72873039e-02 -6.08560580e-02 4.05467410e-02 3 1.09063496e-01 2.18587722e-02 -8.20735338e-02 | 1.09063496e-01 2.18587722e-02 -8.20735338e-02 4 9.53190853e-03 3.26872270e-02 6.47740414e-02 | 9.53190853e-03 3.26872270e-02 6.47740414e-02 5 -3.40274508e-02 1.10597397e-01 1.90513336e-03 | -3.40274508e-02 1.10597397e-01 1.90513336e-03 6 1.03984709e-01 1.05341275e-02 3.15854151e-02 | 1.03984709e-01 1.05341275e-02 3.15854151e-02 7 2.32798708e-02 2.87630005e-02 -3.11853674e-02 | 2.32798708e-02 2.87630005e-02 -3.11853674e-02 8 -5.70331111e-02 -5.55642075e-02 1.42024699e-02 | -5.70331111e-02 -5.55642075e-02 1.42024699e-02 9 -9.14113516e-02 -4.32508572e-02 -2.07086113e-02 | -9.14113516e-02 -4.32508572e-02 -2.07086113e-02 10 -5.33999345e-02 -1.12147297e-01 1.03108259e-02 | -5.33999345e-02 -1.12147297e-01 1.03108259e-02 11 -9.16094739e-03 -2.14698926e-02 -5.93854869e-02 | -9.16094739e-03 -2.14698926e-02 -5.93854869e-02 12 -6.24482108e-02 2.68776621e-02 3.48046607e-02 | -6.24482108e-02 2.68776621e-02 3.48046607e-02 13 -1.72052816e-02 1.92040428e-02 -8.75102562e-03 | -1.72052816e-02 1.92040428e-02 -8.75102562e-03 14 -3.87488575e-03 5.17248126e-02 -3.83837269e-02 | -3.87488575e-03 5.17248126e-02 -3.83837269e-02 15 -6.19472105e-03 1.85757443e-02 -1.98234474e-02 | -6.19472105e-03 1.85757443e-02 -1.98234474e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user19 (Configuration in file "config-user19.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -3.05737601e-01 4.37671293e-01 8.45558016e-01 8.15451085e-01 5.78806534e-01 -4.74591386e-03 -4.91491655e-01 6.88060197e-01 -5.33862452e-01 Translation vector = -2.41357273e+00 -1.86527864e+00 -7.51669266e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5157905075537887 V(Q*r_1,...,Q*r_N) = -0.5157905075537887 V(r_1,...,r_N) = -0.5157905075537892 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.60277122e-02 8.03463691e-02 -1.45688729e-02 | 4.60277122e-02 8.03463691e-02 -1.45688729e-02 1 -3.71143355e-02 -2.22351160e-02 -2.23873521e-03 | -3.71143355e-02 -2.22351160e-02 -2.23873521e-03 2 7.97452113e-02 2.87674090e-03 2.67971895e-02 | 7.97452113e-02 2.87674090e-03 2.67971895e-02 3 2.88415885e-02 -2.65757890e-02 3.71220209e-02 | 2.88415885e-02 -2.65757890e-02 3.71220209e-02 4 2.92371142e-02 3.71175049e-02 -8.78194960e-02 | 2.92371142e-02 3.71175049e-02 -8.78194960e-02 5 -1.02022454e-01 -1.57171950e-02 -7.02029792e-02 | -1.02022454e-01 -1.57171950e-02 -7.02029792e-02 6 1.30879727e-01 -1.83869187e-02 -2.54905443e-02 | 1.30879727e-01 -1.83869187e-02 -2.54905443e-02 7 -2.33453172e-02 -7.71837493e-02 3.75167928e-03 | -2.33453172e-02 -7.71837493e-02 3.75167928e-03 8 -1.33770508e-02 4.96854611e-02 1.08828559e-02 | -1.33770508e-02 4.96854611e-02 1.08828559e-02 9 -1.18667944e-01 5.65541964e-02 3.66498453e-02 | -1.18667944e-01 5.65541964e-02 3.66498453e-02 10 8.28720603e-02 -4.07396462e-03 9.91454297e-02 | 8.28720603e-02 -4.07396462e-03 9.91454297e-02 11 -4.05310586e-03 -1.71695131e-02 5.06766655e-02 | -4.05310586e-03 -1.71695131e-02 5.06766655e-02 12 1.03020499e-02 1.11050378e-01 -3.80111417e-02 | 1.03020499e-02 1.11050378e-01 -3.80111417e-02 13 -1.00406463e-01 -7.10013220e-02 -1.76748666e-02 | -1.00406463e-01 -7.10013220e-02 -1.76748666e-02 14 2.17475852e-02 -3.07460326e-02 -1.50316989e-02 | 2.17475852e-02 -3.07460326e-02 -1.50316989e-02 15 -3.06663777e-02 -5.45410500e-02 6.01264869e-03 | -3.06663777e-02 -5.45410500e-02 6.01264869e-03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user20 (Configuration in file "config-user20.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 4.74179701e-01 6.75542497e-02 8.77832578e-01 -7.23194068e-01 5.98539779e-01 3.44587395e-01 -5.02139374e-01 -7.98239661e-01 3.32670246e-01 Translation vector = 2.06262889e+00 2.36671821e+00 1.17521730e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.5997780178637272 V(Q*r_1,...,Q*r_N) = -0.5997780178637273 V(r_1,...,r_N) = -0.5997780178637273 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.65279766e-02 1.08490841e-02 -1.67168998e-02 | 3.65279766e-02 1.08490841e-02 -1.67168998e-02 1 7.00395664e-02 3.24775498e-02 -5.24934812e-02 | 7.00395664e-02 3.24775498e-02 -5.24934812e-02 2 4.97810462e-02 4.14954652e-02 -2.13201731e-02 | 4.97810462e-02 4.14954652e-02 -2.13201731e-02 3 -9.15794504e-04 1.19435992e-01 1.99659452e-01 | -9.15794504e-04 1.19435992e-01 1.99659452e-01 4 5.55508552e-02 -1.54315296e-02 1.13930202e-03 | 5.55508552e-02 -1.54315296e-02 1.13930202e-03 5 5.38606367e-02 -4.50896377e-02 1.63778037e-01 | 5.38606367e-02 -4.50896377e-02 1.63778037e-01 6 6.96549509e-02 3.84631583e-02 7.56052513e-02 | 6.96549509e-02 3.84631583e-02 7.56052513e-02 7 7.82424074e-03 2.00327912e-02 8.51100359e-02 | 7.82424074e-03 2.00327912e-02 8.51100359e-02 8 6.61889275e-03 -1.12677095e-02 -7.29554993e-02 | 6.61889275e-03 -1.12677095e-02 -7.29554993e-02 9 -6.12933762e-02 -2.87720404e-02 -4.38577566e-02 | -6.12933762e-02 -2.87720404e-02 -4.38577566e-02 10 -4.09233309e-02 6.93575266e-03 -2.23369864e-01 | -4.09233309e-02 6.93575266e-03 -2.23369864e-01 11 -7.41690691e-02 1.38521747e-02 2.37049784e-03 | -7.41690691e-02 1.38521747e-02 2.37049784e-03 12 -4.97343417e-03 -1.28002592e-01 -1.33744112e-01 | -4.97343417e-03 -1.28002592e-01 -1.33744112e-01 13 -5.92343137e-02 -9.29281977e-02 -2.12589905e-03 | -5.92343137e-02 -9.29281977e-02 -2.12589905e-03 14 -4.94179641e-02 4.05853136e-02 3.39729338e-03 | -4.94179641e-02 4.05853136e-02 3.39729338e-03 15 -5.89308827e-02 -2.63557445e-03 3.55238159e-02 | -5.89308827e-02 -2.63557445e-03 3.55238159e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ERROR: Unable to perform verification check. Message = [Errno 36] File name too long: 'output/config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZruser01user02user03user04user05user06user07user08user09user10user11user12user13user14user15user16user17user18user19user20.xyz'