!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 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) = 86657.3868855 V(Q*r_1,...,Q*r_N) = 86657.3868855 V(r_1,...,r_N) = 86657.3868855 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) = 596.04630241 V(Q*r_1,...,Q*r_N) = 596.04630241 V(r_1,...,r_N) = 596.04630241 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) = -65.6504028736 V(Q*r_1,...,Q*r_N) = -65.6504028736 V(r_1,...,r_N) = -65.6504028736 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) = 818.058677719 V(Q*r_1,...,Q*r_N) = 818.058677719 V(r_1,...,r_N) = 818.058677719 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) = -0.240722242681 V(Q*r_1,...,Q*r_N) = -0.240722242681 V(r_1,...,r_N) = -0.240722242681 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) = -123.390253901 V(Q*r_1,...,Q*r_N) = -123.390253901 V(r_1,...,r_N) = -123.390253901 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) = 622.522013779 V(Q*r_1,...,Q*r_N) = 622.522013779 V(r_1,...,r_N) = 622.522013779 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) = -40.5774943681 V(Q*r_1,...,Q*r_N) = -40.5774943681 V(r_1,...,r_N) = -40.5774943681 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) = -20.6243100123 V(Q*r_1,...,Q*r_N) = -20.6243100123 V(r_1,...,r_N) = -20.6243100123 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) = 41309.555947 V(Q*r_1,...,Q*r_N) = 41309.555947 V(r_1,...,r_N) = 41309.555947 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) = -7.97352871278 V(Q*r_1,...,Q*r_N) = -7.97352871278 V(r_1,...,r_N) = -7.97352871278 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) = 25.8560442407 V(Q*r_1,...,Q*r_N) = 25.8560442407 V(r_1,...,r_N) = 25.8560442407 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) = 1067.56476525 V(Q*r_1,...,Q*r_N) = 1067.56476525 V(r_1,...,r_N) = 1067.56476525 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) = 2846.34579323 V(Q*r_1,...,Q*r_N) = 2846.34579323 V(r_1,...,r_N) = 2846.34579323 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) = -63.1280171352 V(Q*r_1,...,Q*r_N) = -63.1280171352 V(r_1,...,r_N) = -63.1280171352 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) = -19.0033325122 V(Q*r_1,...,Q*r_N) = -19.0033325122 V(r_1,...,r_N) = -19.0033325122 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) = 235.302318852 V(Q*r_1,...,Q*r_N) = 235.302318852 V(r_1,...,r_N) = 235.302318852 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) = 3.84387014589 V(Q*r_1,...,Q*r_N) = 3.84387014589 V(r_1,...,r_N) = 3.84387014589 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) = 25466.4031386 V(Q*r_1,...,Q*r_N) = 25466.4031386 V(r_1,...,r_N) = 25466.4031386 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) = 712.688016408 V(Q*r_1,...,Q*r_N) = 712.688016408 V(r_1,...,r_N) = 712.688016408 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) = -77.1631046133 V(Q*r_1,...,Q*r_N) = -77.1631046133 V(r_1,...,r_N) = -77.1631046133 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) = 6853.8353186 V(Q*r_1,...,Q*r_N) = 6853.8353186 V(r_1,...,r_N) = 6853.8353186 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) = -1.01498135474 V(Q*r_1,...,Q*r_N) = -1.01498135474 V(r_1,...,r_N) = -1.01498135474 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) = -41.5360625126 V(Q*r_1,...,Q*r_N) = -41.5360625126 V(r_1,...,r_N) = -41.5360625126 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) = 67.587781481 V(Q*r_1,...,Q*r_N) = 67.587781481 V(r_1,...,r_N) = 67.587781481 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) = 38207.2240665 V(Q*r_1,...,Q*r_N) = 38207.2240665 V(r_1,...,r_N) = 38207.2240665 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) = -51.103858059 V(Q*r_1,...,Q*r_N) = -51.103858059 V(r_1,...,r_N) = -51.103858059 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) = 52.933130466 V(Q*r_1,...,Q*r_N) = 52.933130466 V(r_1,...,r_N) = 52.933130466 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) = -0.697149383051 V(Q*r_1,...,Q*r_N) = -0.697149383051 V(r_1,...,r_N) = -0.697149383051 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) = 2344.90897702 V(Q*r_1,...,Q*r_N) = 2344.90897702 V(r_1,...,r_N) = 2344.90897702 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) = 3023.48776902 V(Q*r_1,...,Q*r_N) = 3023.48776902 V(r_1,...,r_N) = 3023.48776902 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) = 469.742654572 V(Q*r_1,...,Q*r_N) = 469.742654572 V(r_1,...,r_N) = 469.742654572 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) = 4067.17259609 V(Q*r_1,...,Q*r_N) = 4067.17259609 V(r_1,...,r_N) = 4067.17259609 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) = -1.05021689427 V(Q*r_1,...,Q*r_N) = -1.05021689427 V(r_1,...,r_N) = -1.05021689427 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) = -35.5658346002 V(Q*r_1,...,Q*r_N) = -35.5658346002 V(r_1,...,r_N) = -35.5658346002 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) = 2.7440789354 V(Q*r_1,...,Q*r_N) = 2.7440789354 V(r_1,...,r_N) = 2.7440789354 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) = 844.849845092 V(Q*r_1,...,Q*r_N) = 844.849845092 V(r_1,...,r_N) = 844.849845092 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) = 84934.1988683 V(Q*r_1,...,Q*r_N) = 84934.1988683 V(r_1,...,r_N) = 84934.1988683 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) = -35.2747732833 V(Q*r_1,...,Q*r_N) = -35.2747732833 V(r_1,...,r_N) = -35.2747732833 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) = 24502.9155694 V(Q*r_1,...,Q*r_N) = 24502.9155694 V(r_1,...,r_N) = 24502.9155694 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) = -77.0704613942 V(Q*r_1,...,Q*r_N) = -77.0704613942 V(r_1,...,r_N) = -77.0704613942 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) = -4.04185926562 V(Q*r_1,...,Q*r_N) = -4.04185926562 V(r_1,...,r_N) = -4.04185926562 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) = 0.425529053643 V(Q*r_1,...,Q*r_N) = 0.425529053643 V(r_1,...,r_N) = 0.425529053643 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) = 8589.81705769 V(Q*r_1,...,Q*r_N) = 8589.81705769 V(r_1,...,r_N) = 8589.81705769 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) = -1.74166421884 V(Q*r_1,...,Q*r_N) = -1.74166421884 V(r_1,...,r_N) = -1.74166421884 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) = 4914.70099282 V(Q*r_1,...,Q*r_N) = 4914.70099282 V(r_1,...,r_N) = 4914.70099282 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) = -83.7333905914 V(Q*r_1,...,Q*r_N) = -83.7333905914 V(r_1,...,r_N) = -83.7333905914 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) = -24.462867946 V(Q*r_1,...,Q*r_N) = -24.462867946 V(r_1,...,r_N) = -24.462867946 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) = -6.75923530759 V(Q*r_1,...,Q*r_N) = -6.75923530759 V(r_1,...,r_N) = -6.75923530759 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) = 6.8977243297 V(Q*r_1,...,Q*r_N) = 6.8977243297 V(r_1,...,r_N) = 6.8977243297 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) = 3011.83956423 V(Q*r_1,...,Q*r_N) = 3011.83956423 V(r_1,...,r_N) = 3011.83956423 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) = -0.484668027915 V(Q*r_1,...,Q*r_N) = -0.484668027915 V(r_1,...,r_N) = -0.484668027915 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) = 27958.3073931 V(Q*r_1,...,Q*r_N) = 27958.3073931 V(r_1,...,r_N) = 27958.3073931 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) = -37.6750236646 V(Q*r_1,...,Q*r_N) = -37.6750236646 V(r_1,...,r_N) = -37.6750236646 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) = 305.856303136 V(Q*r_1,...,Q*r_N) = 305.856303136 V(r_1,...,r_N) = 305.856303136 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) = 10849.6661326 V(Q*r_1,...,Q*r_N) = 10849.6661326 V(r_1,...,r_N) = 10849.6661326 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) = 2532.50054256 V(Q*r_1,...,Q*r_N) = 2532.50054256 V(r_1,...,r_N) = 2532.50054256 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) = 2746.27565395 V(Q*r_1,...,Q*r_N) = 2746.27565395 V(r_1,...,r_N) = 2746.27565395 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) = 553.380492267 V(Q*r_1,...,Q*r_N) = 553.380492267 V(r_1,...,r_N) = 553.380492267 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) = 7.7259753723 V(Q*r_1,...,Q*r_N) = 7.7259753723 V(r_1,...,r_N) = 7.7259753723 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) = 10.1811751857 V(Q*r_1,...,Q*r_N) = 10.1811751857 V(r_1,...,r_N) = 10.1811751857 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) = 498.145329282 V(Q*r_1,...,Q*r_N) = 498.145329282 V(r_1,...,r_N) = 498.145329282 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) = -40.9503936939 V(Q*r_1,...,Q*r_N) = -40.9503936939 V(r_1,...,r_N) = -40.9503936939 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) = -20.6241221371 V(Q*r_1,...,Q*r_N) = -20.6241221371 V(r_1,...,r_N) = -20.6241221371 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) = 817.743647713 V(Q*r_1,...,Q*r_N) = 817.743647713 V(r_1,...,r_N) = 817.743647713 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) = 3060.06642898 V(Q*r_1,...,Q*r_N) = 3060.06642898 V(r_1,...,r_N) = 3060.06642898 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) = 6398.35061697 V(Q*r_1,...,Q*r_N) = 6398.35061697 V(r_1,...,r_N) = 6398.35061697 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) = -0.0400504036261 V(Q*r_1,...,Q*r_N) = -0.0400504036261 V(r_1,...,r_N) = -0.0400504036261 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) = 2.15806181194 V(Q*r_1,...,Q*r_N) = 2.15806181194 V(r_1,...,r_N) = 2.15806181194 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) = -67.4354322145 V(Q*r_1,...,Q*r_N) = -67.4354322145 V(r_1,...,r_N) = -67.4354322145 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) = 244.756651585 V(Q*r_1,...,Q*r_N) = 244.756651585 V(r_1,...,r_N) = 244.756651585 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) = 14250.0487056 V(Q*r_1,...,Q*r_N) = 14250.0487056 V(r_1,...,r_N) = 14250.0487056 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) = -7.31361840229 V(Q*r_1,...,Q*r_N) = -7.31361840229 V(r_1,...,r_N) = -7.31361840229 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) = 2.61731294854 V(Q*r_1,...,Q*r_N) = 2.61731294854 V(r_1,...,r_N) = 2.61731294854 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) = 928.62791907 V(Q*r_1,...,Q*r_N) = 928.62791907 V(r_1,...,r_N) = 928.62791907 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) = -115.080042565 V(Q*r_1,...,Q*r_N) = -115.080042565 V(r_1,...,r_N) = -115.080042565 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) = 16180.5301899 V(Q*r_1,...,Q*r_N) = 16180.5301899 V(r_1,...,r_N) = 16180.5301899 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) = 71.7913522517 V(Q*r_1,...,Q*r_N) = 71.7913522517 V(r_1,...,r_N) = 71.7913522517 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) = 136.724674441 V(Q*r_1,...,Q*r_N) = 136.724674441 V(r_1,...,r_N) = 136.724674441 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) = 27680.2322621 V(Q*r_1,...,Q*r_N) = 27680.2322621 V(r_1,...,r_N) = 27680.2322621 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) = 65.917206847 V(Q*r_1,...,Q*r_N) = 65.917206847 V(r_1,...,r_N) = 65.917206847 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) = 19285.9635197 V(Q*r_1,...,Q*r_N) = 19285.9635197 V(r_1,...,r_N) = 19285.9635197 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) = -3.96824563297 V(Q*r_1,...,Q*r_N) = -3.96824563297 V(r_1,...,r_N) = -3.96824563297 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) = 2327.81193944 V(Q*r_1,...,Q*r_N) = 2327.81193944 V(r_1,...,r_N) = 2327.81193944 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) = 59169.2924525 V(Q*r_1,...,Q*r_N) = 59169.2924525 V(r_1,...,r_N) = 59169.2924525 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) = 10473.6466019 V(Q*r_1,...,Q*r_N) = 10473.6466019 V(r_1,...,r_N) = 10473.6466019 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) = 1272.78110218 V(Q*r_1,...,Q*r_N) = 1272.78110218 V(r_1,...,r_N) = 1272.78110218 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) = 1736.75091648 V(Q*r_1,...,Q*r_N) = 1736.75091648 V(r_1,...,r_N) = 1736.75091648 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) = -64.1081014636 V(Q*r_1,...,Q*r_N) = -64.1081014636 V(r_1,...,r_N) = -64.1081014636 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) = 81.1153481742 V(Q*r_1,...,Q*r_N) = 81.1153481742 V(r_1,...,r_N) = 81.1153481742 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) = 5.35470783732 V(Q*r_1,...,Q*r_N) = 5.35470783732 V(r_1,...,r_N) = 5.35470783732 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) = 174.868217758 V(Q*r_1,...,Q*r_N) = 174.868217758 V(r_1,...,r_N) = 174.868217758 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) = -89.562065922 V(Q*r_1,...,Q*r_N) = -89.562065922 V(r_1,...,r_N) = -89.562065922 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) = 28.8353007077 V(Q*r_1,...,Q*r_N) = 28.8353007077 V(r_1,...,r_N) = 28.8353007077 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) = 1766.23914466 V(Q*r_1,...,Q*r_N) = 1766.23914466 V(r_1,...,r_N) = 1766.23914466 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) = -106.467950884 V(Q*r_1,...,Q*r_N) = -106.467950884 V(r_1,...,r_N) = -106.467950884 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) = 123.786761618 V(Q*r_1,...,Q*r_N) = 123.786761618 V(r_1,...,r_N) = 123.786761618 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) = -76.0873438503 V(Q*r_1,...,Q*r_N) = -76.0873438503 V(r_1,...,r_N) = -76.0873438503 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) = 4864.99738188 V(Q*r_1,...,Q*r_N) = 4864.99738188 V(r_1,...,r_N) = 4864.99738188 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) = -27.7950667239 V(Q*r_1,...,Q*r_N) = -27.7950667239 V(r_1,...,r_N) = -27.7950667239 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) = 903.769319873 V(Q*r_1,...,Q*r_N) = 903.769319873 V(r_1,...,r_N) = 903.769319873 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) = 5097.36782382 V(Q*r_1,...,Q*r_N) = 5097.36782382 V(r_1,...,r_N) = 5097.36782382 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) = 5408.42635283 V(Q*r_1,...,Q*r_N) = 5408.42635283 V(r_1,...,r_N) = 5408.42635283 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) = 80.7258411715 V(Q*r_1,...,Q*r_N) = 80.7258411715 V(r_1,...,r_N) = 80.7258411715 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) = 7.19425011992 V(Q*r_1,...,Q*r_N) = 7.19425011992 V(r_1,...,r_N) = 7.19425011992 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) = 84847.3310896 V(Q*r_1,...,Q*r_N) = 84847.3310896 V(r_1,...,r_N) = 84847.3310896 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) = 703.492362938 V(Q*r_1,...,Q*r_N) = 703.492362938 V(r_1,...,r_N) = 703.492362938 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) = 39.0314146012 V(Q*r_1,...,Q*r_N) = 39.0314146012 V(r_1,...,r_N) = 39.0314146012 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) = 2494.61555332 V(Q*r_1,...,Q*r_N) = 2494.61555332 V(r_1,...,r_N) = 2494.61555332 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) = 832.900782542 V(Q*r_1,...,Q*r_N) = 832.900782542 V(r_1,...,r_N) = 832.900782542 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) = 15478.4705209 V(Q*r_1,...,Q*r_N) = 15478.4705209 V(r_1,...,r_N) = 15478.4705209 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) = 746.000534735 V(Q*r_1,...,Q*r_N) = 746.000534735 V(r_1,...,r_N) = 746.000534735 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) = 11101.1453055 V(Q*r_1,...,Q*r_N) = 11101.1453055 V(r_1,...,r_N) = 11101.1453055 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) = 0.439496418658 V(Q*r_1,...,Q*r_N) = 0.439496418658 V(r_1,...,r_N) = 0.439496418658 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) = 16622.2868924 V(Q*r_1,...,Q*r_N) = 16622.2868924 V(r_1,...,r_N) = 16622.2868924 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) = 1067.49456766 V(Q*r_1,...,Q*r_N) = 1067.49456766 V(r_1,...,r_N) = 1067.49456766 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) = -5.9231380927 V(Q*r_1,...,Q*r_N) = -5.9231380927 V(r_1,...,r_N) = -5.9231380927 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) = 3640.39698685 V(Q*r_1,...,Q*r_N) = 3640.39698685 V(r_1,...,r_N) = 3640.39698685 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 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- 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 (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZr.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -8.58006751e-01 5.13159806e-01 -2.21681827e-02 4.88206416e-01 8.01351640e-01 -3.45673321e-01 -1.59621145e-01 -3.07412692e-01 -9.38093027e-01 Translation vector = -2.57537824e+00 -1.47654098e+00 1.02803603e+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) = 42036.5269285 V(Q*r_1,...,Q*r_N) = 42036.5269285 V(r_1,...,r_N) = 42036.5269285 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 -1.73867984e+00 8.88172027e-01 5.34528521e+00 | -1.73867984e+00 8.88172027e-01 5.34528521e+00 1 7.38520133e+02 3.78406484e+02 5.97071506e+02 | 7.38520133e+02 3.78406484e+02 5.97071506e+02 2 -7.13118136e+01 1.68000233e+01 1.03873662e+02 | -7.13118136e+01 1.68000233e+01 1.03873662e+02 3 -2.73720744e+03 2.87664322e+03 1.62571247e+03 | -2.73720744e+03 2.87664322e+03 1.62571247e+03 4 -5.84311151e+01 -7.56536953e+01 1.66952589e+02 | -5.84311151e+01 -7.56536953e+01 1.66952589e+02 5 -7.47534032e+01 -1.36104855e+02 -1.16884208e+02 | -7.47534032e+01 -1.36104855e+02 -1.16884208e+02 6 -1.36253496e+02 -1.29177276e+01 1.15466847e+02 | -1.36253496e+02 -1.29177276e+01 1.15466847e+02 7 -6.39469815e+00 -1.34576359e+00 -2.68842190e+00 | -6.39469815e+00 -1.34576359e+00 -2.68842190e+00 8 3.22556023e+03 -1.28469656e+04 9.24362451e+03 | 3.22556023e+03 -1.28469656e+04 9.24362451e+03 9 -1.66346207e+03 1.08315400e+04 -8.85946783e+03 | -1.66346207e+03 1.08315400e+04 -8.85946783e+03 10 1.32008631e+02 -3.06047185e+03 3.77575734e+03 | 1.32008631e+02 -3.06047185e+03 3.77575734e+03 11 -1.58814746e+03 3.84908348e+03 -3.44923903e+03 | -1.58814746e+03 3.84908348e+03 -3.44923903e+03 12 -8.42536880e+01 1.45675863e+02 2.52163191e+02 | -8.42536880e+01 1.45675863e+02 2.52163191e+02 13 3.18378414e+02 -1.94842843e+02 4.42658241e+02 | 3.18378414e+02 -1.94842843e+02 4.42658241e+02 14 1.53469603e+01 6.52153840e+01 2.53426813e+02 | 1.53469603e+01 6.52153840e+01 2.53426813e+02 15 -1.51611410e+02 1.18599942e+02 -1.60390328e+02 | -1.51611410e+02 1.18599942e+02 -1.60390328e+02 16 1.65083701e+01 -1.72471658e+01 2.34725565e+01 | 1.65083701e+01 -1.72471658e+01 2.34725565e+01 17 8.55297030e+02 1.65931490e+03 8.07104536e+02 | 8.55297030e+02 1.65931490e+03 8.07104536e+02 18 4.81026524e+02 2.25736357e+03 8.54544676e+02 | 4.81026524e+02 2.25736357e+03 8.54544676e+02 19 1.88893119e+03 -4.09639444e+02 -1.57847432e+03 | 1.88893119e+03 -4.09639444e+02 -1.57847432e+03 20 -1.99044270e+03 3.98261541e+02 1.51122492e+03 | -1.99044270e+03 3.98261541e+02 1.51122492e+03 21 8.55671743e+01 -2.77846864e+02 -7.39388241e+01 | 8.55671743e+01 -2.77846864e+02 -7.39388241e+01 22 1.42811222e+01 -2.03306806e+01 3.78967378e+01 | 1.42811222e+01 -2.03306806e+01 3.78967378e+01 23 -2.00125181e+02 -5.63709820e+01 -5.23380669e+01 | -2.00125181e+02 -5.63709820e+01 -5.23380669e+01 24 4.13772767e+01 2.68203140e+01 1.58148368e+01 | 4.13772767e+01 2.68203140e+01 1.58148368e+01 25 5.60500950e+01 -4.68288007e-01 2.71107915e+01 | 5.60500950e+01 -4.68288007e-01 2.71107915e+01 26 3.29518089e+02 -2.52835266e+02 2.51948936e+02 | 3.29518089e+02 -2.52835266e+02 2.51948936e+02 27 7.49658853e+01 2.06416130e+02 -2.54196861e+02 | 7.49658853e+01 2.06416130e+02 -2.54196861e+02 28 -2.82868692e+02 3.32817422e+02 2.91353660e+02 | -2.82868692e+02 3.32817422e+02 2.91353660e+02 29 -2.68795347e+01 9.87327205e+01 -1.67072409e+02 | -2.68795347e+01 9.87327205e+01 -1.67072409e+02 30 4.38447265e+01 2.46281181e+02 2.58594589e+02 | 4.38447265e+01 2.46281181e+02 2.58594589e+02 31 -5.35297820e+02 1.14167773e+03 3.19459717e+02 | -5.35297820e+02 1.14167773e+03 3.19459717e+02 32 5.83341097e+02 -4.97615987e+02 1.14573470e+02 | 5.83341097e+02 -4.97615987e+02 1.14573470e+02 33 1.15771768e+03 -1.77270036e+02 1.07387255e+03 | 1.15771768e+03 -1.77270036e+02 1.07387255e+03 34 -4.22024382e+02 -3.60720445e+03 1.99375456e+02 | -4.22024382e+02 -3.60720445e+03 1.99375456e+02 35 -4.91661757e+02 9.86969177e+02 -4.41950437e+02 | -4.91661757e+02 9.86969177e+02 -4.41950437e+02 36 -4.30932875e+02 -1.84038752e+02 -9.34439589e+01 | -4.30932875e+02 -1.84038752e+02 -9.34439589e+01 37 -1.58615657e+02 -3.43808551e+02 -4.06852825e+01 | -1.58615657e+02 -3.43808551e+02 -4.06852825e+01 38 1.28885581e+00 -2.13801145e+01 1.80497042e+01 | 1.28885581e+00 -2.13801145e+01 1.80497042e+01 39 -2.29082003e+01 1.06946938e+01 -3.76910086e+01 | -2.29082003e+01 1.06946938e+01 -3.76910086e+01 40 2.06693665e+01 -1.02713949e+02 -7.88359096e+01 | 2.06693665e+01 -1.02713949e+02 -7.88359096e+01 41 -8.51739620e+01 -6.72326917e+01 -2.86094890e+01 | -8.51739620e+01 -6.72326917e+01 -2.86094890e+01 42 1.82592591e+03 -2.94029259e+02 -1.72586577e+03 | 1.82592591e+03 -2.94029259e+02 -1.72586577e+03 43 -2.25659213e-01 -2.90731921e+00 1.43471609e+00 | -2.25659213e-01 -2.90731921e+00 1.43471609e+00 44 8.93846205e+01 8.95739856e+00 -2.42167021e+01 | 8.93846205e+01 8.95739856e+00 -2.42167021e+01 45 -1.77745503e-02 6.43979302e-02 5.06857592e-02 | -1.77745503e-02 6.43979302e-02 5.06857592e-02 46 -1.70560316e+02 3.25908499e+02 -9.28456240e+01 | -1.70560316e+02 3.25908499e+02 -9.28456240e+01 47 1.22576354e+01 -2.58079335e+00 -9.28009536e-01 | 1.22576354e+01 -2.58079335e+00 -9.28009536e-01 48 7.59050696e+02 -2.03352560e+03 4.65963772e+00 | 7.59050696e+02 -2.03352560e+03 4.65963772e+00 49 3.54228897e+01 5.69456473e+02 -4.56488641e+02 | 3.54228897e+01 5.69456473e+02 -4.56488641e+02 50 -1.01838583e+03 -1.20453671e+02 -7.53550956e+02 | -1.01838583e+03 -1.20453671e+02 -7.53550956e+02 51 -2.56665406e+01 7.71980543e+01 -1.15634815e+02 | -2.56665406e+01 7.71980543e+01 -1.15634815e+02 52 -1.89111053e+02 3.13905670e+01 -5.33234452e+01 | -1.89111053e+02 3.13905670e+01 -5.33234452e+01 53 -5.58538351e+00 1.00452055e+03 4.56755649e+02 | -5.58538351e+00 1.00452055e+03 4.56755649e+02 54 -1.29409090e+02 2.74278164e+02 -4.20346982e+02 | -1.29409090e+02 2.74278164e+02 -4.20346982e+02 55 -6.33228036e+01 2.60591123e+02 1.90040580e+02 | -6.33228036e+01 2.60591123e+02 1.90040580e+02 56 -2.43434647e-01 2.66088561e-02 -3.82374472e-02 | -2.43434647e-01 2.66088561e-02 -3.82374472e-02 57 -2.97769411e-02 -1.82480544e+01 -5.35712992e+01 | -2.97769411e-02 -1.82480544e+01 -5.35712992e+01 58 -1.98834046e+01 -1.27323152e+02 -3.96587295e+01 | -1.98834046e+01 -1.27323152e+02 -3.96587295e+01 59 1.75294821e+02 1.21243415e+02 1.64793464e+02 | 1.75294821e+02 1.21243415e+02 1.64793464e+02 60 1.66383226e-01 -1.68420405e+00 -4.67386073e-02 | 1.66383226e-01 -1.68420405e+00 -4.67386073e-02 61 -1.74867417e+01 1.78864613e+01 -2.60973230e+01 | -1.74867417e+01 1.78864613e+01 -2.60973230e+01 62 6.31083206e+02 -1.10057451e+03 -2.18355095e+02 | 6.31083206e+02 -1.10057451e+03 -2.18355095e+02 63 -7.06104326e+01 1.76903970e+02 -2.51711053e+02 | -7.06104326e+01 1.76903970e+02 -2.51711053e+02 64 4.63156162e+01 -3.39636618e+01 3.42099118e+00 | 4.63156162e+01 -3.39636618e+01 3.42099118e+00 65 8.85325087e+02 -1.34955280e+03 -7.48982787e+02 | 8.85325087e+02 -1.34955280e+03 -7.48982787e+02 66 -1.53465517e+03 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-5.48765788e+00 -1.65638047e+01 127 1.39876870e+00 -4.13572079e+00 5.20699673e+00 | 1.39876870e+00 -4.13572079e+00 5.20699673e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== To pass this verification check the model must be invariant with respect to rigid-body motion (translation and rotation) for all configurations it was able to compute. Grade: P Comment: Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.