!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LennardJones612_UniversalShifted__MO_959249795837_002 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 Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O 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 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 = Fm (Configuration in file "config-Fm.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -6.53989445e-01 -1.63929921e-01 7.38528799e-01 4.84405805e-01 -8.40599824e-01 2.42369453e-01 5.81075573e-01 5.16254701e-01 6.29152018e-01 Translation vector = 1.73263019e+00 -2.58141383e+00 4.51552507e-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) = 342.130579301 V(Q*r_1,...,Q*r_N) = 342.130579301 V(r_1,...,r_N) = 342.130579301 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34522895e+01 -8.40811539e+00 -5.06613091e+01 | -2.34522895e+01 -8.40811539e+00 -5.06613091e+01 1 -1.27252490e+02 -2.76581899e+01 -1.95016924e+02 | -1.27252490e+02 -2.76581899e+01 -1.95016924e+02 2 -6.51890428e+00 3.92800545e+01 -2.01327065e+02 | -6.51890428e+00 3.92800545e+01 -2.01327065e+02 3 -1.09770917e+02 9.53396116e+01 2.48720208e+02 | -1.09770917e+02 9.53396116e+01 2.48720208e+02 4 3.83634453e+00 -3.22153479e+01 -2.38627072e+02 | 3.83634453e+00 -3.22153479e+01 -2.38627072e+02 5 -4.19708394e+01 -1.23988011e+02 2.26002374e+02 | -4.19708394e+01 -1.23988011e+02 2.26002374e+02 6 -8.89013663e+01 -1.21751514e+02 -4.87951449e+01 | -8.89013663e+01 -1.21751514e+02 -4.87951449e+01 7 -2.59111619e+02 -8.54093270e+01 1.00135307e+02 | -2.59111619e+02 -8.54093270e+01 1.00135307e+02 8 5.11838409e+01 2.41384436e+01 -1.29965768e+01 | 5.11838409e+01 2.41384436e+01 -1.29965768e+01 9 6.91885597e+01 7.10547351e+01 7.56495739e+01 | 6.91885597e+01 7.10547351e+01 7.56495739e+01 10 9.36712417e+01 2.64299516e+02 1.60932196e+01 | 9.36712417e+01 2.64299516e+02 1.60932196e+01 11 3.78637922e+00 1.10487940e+01 3.19941809e+01 | 3.78637922e+00 1.10487940e+01 3.19941809e+01 12 1.83552060e+02 -1.99886071e+02 -4.34728454e+01 | 1.83552060e+02 -1.99886071e+02 -4.34728454e+01 13 7.00925920e+00 -1.99151150e+01 2.21329539e+01 | 7.00925920e+00 -1.99151150e+01 2.21329539e+01 14 2.30627940e+02 1.14502380e+02 -2.39570710e+01 | 2.30627940e+02 1.14502380e+02 -2.39570710e+01 15 1.41228011e+01 -4.31843704e-01 9.41261913e+01 | 1.41228011e+01 -4.31843704e-01 9.41261913e+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 = -3.31420766e-01 2.33830817e-01 -9.14047824e-01 -1.44587959e-01 -9.69945312e-01 -1.95704916e-01 -9.32338242e-01 6.72996358e-02 3.55269139e-01 Translation vector = -1.35629220e+00 2.76795662e+00 -6.07035432e-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) = 96024.2886652 V(Q*r_1,...,Q*r_N) = 96024.2886652 V(r_1,...,r_N) = 96024.2886652 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.58053995e+02 1.58100406e+04 1.53503015e+03 | 1.58053995e+02 1.58100406e+04 1.53503015e+03 1 -4.92032618e+03 9.07618619e+04 -1.11739006e+05 | -4.92032618e+03 9.07618619e+04 -1.11739006e+05 2 8.54152722e+02 7.85370815e+03 -2.62932424e+03 | 8.54152722e+02 7.85370815e+03 -2.62932424e+03 3 -1.06514464e+04 1.20842788e+04 -1.50245953e+04 | -1.06514464e+04 1.20842788e+04 -1.50245953e+04 4 2.47738166e+04 -1.51615534e+04 5.06009927e+03 | 2.47738166e+04 -1.51615534e+04 5.06009927e+03 5 5.49428856e+04 -3.28732936e+04 2.65919241e+04 | 5.49428856e+04 -3.28732936e+04 2.65919241e+04 6 2.34933266e+04 2.76644204e+03 -5.63405381e+03 | 2.34933266e+04 2.76644204e+03 -5.63405381e+03 7 1.13516223e+04 -2.46571296e+04 -2.63412780e+04 | 1.13516223e+04 -2.46571296e+04 -2.63412780e+04 8 8.41910479e+02 8.95976525e+03 6.89715931e+03 | 8.41910479e+02 8.95976525e+03 6.89715931e+03 9 -1.04034146e+04 -1.19936210e+04 1.30564736e+04 | -1.04034146e+04 -1.19936210e+04 1.30564736e+04 10 4.05559317e+04 5.71874914e+04 1.08568910e+04 | 4.05559317e+04 5.71874914e+04 1.08568910e+04 11 -4.59063130e+04 -4.44497532e+04 -2.89277500e+04 | -4.59063130e+04 -4.44497532e+04 -2.89277500e+04 12 -7.65233954e+03 -8.16492707e+04 1.24417059e+05 | -7.65233954e+03 -8.16492707e+04 1.24417059e+05 13 -1.03729493e+04 -1.05940851e+04 8.57977249e+03 | -1.03729493e+04 -1.05940851e+04 8.57977249e+03 14 -6.24284185e+04 3.01697608e+04 -5.25212881e+03 | -6.24284185e+04 3.01697608e+04 -5.25212881e+03 15 -4.63649235e+03 -4.21464245e+03 -1.44627312e+03 | -4.63649235e+03 -4.21464245e+03 -1.44627312e+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 = 2.03177232e-01 1.38477332e-01 -9.69300284e-01 1.05345477e-01 9.81110829e-01 1.62246329e-01 9.73458444e-01 -1.35076161e-01 1.84751422e-01 Translation vector = 1.19656428e+00 2.24650326e+00 -1.84148349e+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) = -35.1031387652 V(Q*r_1,...,Q*r_N) = -35.1031387652 V(r_1,...,r_N) = -35.1031387652 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20715554e+00 2.05403821e+00 1.46207771e+00 | -1.20715554e+00 2.05403821e+00 1.46207771e+00 1 -1.49035995e+00 -1.06462953e+01 5.67662469e+00 | -1.49035995e+00 -1.06462953e+01 5.67662469e+00 2 -1.28778120e+00 2.06893210e+00 -7.25537013e-01 | -1.28778120e+00 2.06893210e+00 -7.25537013e-01 3 -1.06523710e+00 3.64675933e-01 -2.85146714e+00 | -1.06523710e+00 3.64675933e-01 -2.85146714e+00 4 3.27865173e-01 7.77791908e-01 -9.99059396e-01 | 3.27865173e-01 7.77791908e-01 -9.99059396e-01 5 8.98894053e+00 1.28270079e+01 -1.71769284e+01 | 8.98894053e+00 1.28270079e+01 -1.71769284e+01 6 -1.16792044e+00 -4.43390116e+00 -3.92065302e+00 | -1.16792044e+00 -4.43390116e+00 -3.92065302e+00 7 2.15823613e+00 5.70605648e+00 4.83491892e+00 | 2.15823613e+00 5.70605648e+00 4.83491892e+00 8 1.50630108e+00 2.86657683e+00 2.03037407e+00 | 1.50630108e+00 2.86657683e+00 2.03037407e+00 9 -5.58774477e+00 1.00903739e+01 -6.94374647e+00 | -5.58774477e+00 1.00903739e+01 -6.94374647e+00 10 1.08930175e+01 -6.30470735e+00 5.00645158e+00 | 1.08930175e+01 -6.30470735e+00 5.00645158e+00 11 1.35546243e+00 9.97141627e-01 -2.40885506e+00 | 1.35546243e+00 9.97141627e-01 -2.40885506e+00 12 -2.14907354e-01 -2.97364416e-01 1.86106401e+00 | -2.14907354e-01 -2.97364416e-01 1.86106401e+00 13 2.73904431e+00 -2.67456784e+00 1.01126064e+00 | 2.73904431e+00 -2.67456784e+00 1.01126064e+00 14 -1.39679360e+01 -1.59793510e+01 1.14529603e+01 | -1.39679360e+01 -1.59793510e+01 1.14529603e+01 15 -1.97982483e+00 2.58359227e+00 1.69051456e+00 | -1.97982483e+00 2.58359227e+00 1.69051456e+00 ------------------------------------------------------------------------------------------------------------------------ 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 = -7.05744130e-01 -1.20858201e-02 -7.08363717e-01 -6.05146027e-01 5.30213525e-01 5.93861856e-01 3.68406716e-01 8.47778008e-01 -3.81508769e-01 Translation vector = 5.27121298e-01 -4.12866938e-01 3.06941174e+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) = 25234.083334 V(Q*r_1,...,Q*r_N) = 25234.083334 V(r_1,...,r_N) = 25234.083334 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.73111970e+04 -3.66378148e+03 -1.06555259e+04 | 1.73111970e+04 -3.66378148e+03 -1.06555259e+04 1 -1.87896111e+04 5.33399928e+03 4.13671094e+03 | -1.87896111e+04 5.33399928e+03 4.13671094e+03 2 1.78364208e+03 -6.96830796e+03 -3.39254105e+03 | 1.78364208e+03 -6.96830796e+03 -3.39254105e+03 3 -3.52615226e+03 -1.73521011e+02 1.16878008e+03 | -3.52615226e+03 -1.73521011e+02 1.16878008e+03 4 5.38923001e+04 -1.71494433e+04 -2.58694263e+04 | 5.38923001e+04 -1.71494433e+04 -2.58694263e+04 5 -4.37085919e+04 2.40810090e+04 3.31087079e+04 | -4.37085919e+04 2.40810090e+04 3.31087079e+04 6 4.14068803e+02 -3.18283836e+03 5.68322945e+03 | 4.14068803e+02 -3.18283836e+03 5.68322945e+03 7 -9.02352905e+02 -7.55359898e+02 2.59290362e+03 | -9.02352905e+02 -7.55359898e+02 2.59290362e+03 8 -2.32453611e+02 8.66230137e+02 -1.86465776e+03 | -2.32453611e+02 8.66230137e+02 -1.86465776e+03 9 -3.26734707e+03 1.51839257e+03 -3.50083854e+03 | -3.26734707e+03 1.51839257e+03 -3.50083854e+03 10 1.87887256e+03 -3.45737744e+03 -2.55680137e+03 | 1.87887256e+03 -3.45737744e+03 -2.55680137e+03 11 -2.72414431e+03 4.74550906e+02 1.37720106e+03 | -2.72414431e+03 4.74550906e+02 1.37720106e+03 12 8.30121228e+03 1.41429434e+03 -2.45915511e+03 | 8.30121228e+03 1.41429434e+03 -2.45915511e+03 13 -5.60178123e+03 5.68249457e+03 3.84081269e+03 | -5.60178123e+03 5.68249457e+03 3.84081269e+03 14 -4.23301655e+03 -4.14890955e+03 -2.04682537e+03 | -4.23301655e+03 -4.14890955e+03 -2.04682537e+03 15 -5.95841836e+02 1.28568232e+02 4.37425641e+02 | -5.95841836e+02 1.28568232e+02 4.37425641e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = 2.80528522e-01 -4.20984479e-01 -8.62598294e-01 5.58911107e-01 8.02256243e-01 -2.09769624e-01 7.80334622e-01 -4.23269405e-01 4.60348659e-01 Translation vector = -1.61365133e+00 -2.68965300e+00 1.77483828e-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) = -84.713544459 V(Q*r_1,...,Q*r_N) = -84.713544459 V(r_1,...,r_N) = -84.713544459 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.08223026e+00 3.97302529e+00 2.89850281e+00 | -5.08223026e+00 3.97302529e+00 2.89850281e+00 1 8.85713803e+00 6.89946356e+00 -1.42799787e+01 | 8.85713803e+00 6.89946356e+00 -1.42799787e+01 2 1.37749328e+01 -2.97948157e+01 -1.77701463e+01 | 1.37749328e+01 -2.97948157e+01 -1.77701463e+01 3 -2.40166575e+01 3.18535848e+01 1.12394598e+01 | -2.40166575e+01 3.18535848e+01 1.12394598e+01 4 -2.27043885e+00 1.09344521e+00 8.30469139e+00 | -2.27043885e+00 1.09344521e+00 8.30469139e+00 5 -9.11581552e-01 -6.68987436e+00 6.01369622e+00 | -9.11581552e-01 -6.68987436e+00 6.01369622e+00 6 -3.28858179e+00 -4.52044484e+00 3.70875978e+00 | -3.28858179e+00 -4.52044484e+00 3.70875978e+00 7 -2.82242819e-01 -5.61474612e+00 -2.03640251e+00 | -2.82242819e-01 -5.61474612e+00 -2.03640251e+00 8 1.33837845e+00 7.68045839e+00 8.30377999e-01 | 1.33837845e+00 7.68045839e+00 8.30377999e-01 9 4.92370165e+00 -9.13832525e+00 4.83542461e+01 | 4.92370165e+00 -9.13832525e+00 4.83542461e+01 10 -2.42773531e+00 -1.18308025e+00 1.35534252e+01 | -2.42773531e+00 -1.18308025e+00 1.35534252e+01 11 1.59180956e+00 6.20611500e-01 -8.59532857e+00 | 1.59180956e+00 6.20611500e-01 -8.59532857e+00 12 -4.26180410e+00 1.96664269e+01 -4.87649061e+01 | -4.26180410e+00 1.96664269e+01 -4.87649061e+01 13 7.90278796e+00 -3.34300105e+00 1.29224851e+00 | 7.90278796e+00 -3.34300105e+00 1.29224851e+00 14 1.33188488e+01 -1.69225235e+01 -1.09988400e+01 | 1.33188488e+01 -1.69225235e+01 -1.09988400e+01 15 -9.16632502e+00 5.41979538e+00 6.25019433e+00 | -9.16632502e+00 5.41979538e+00 6.25019433e+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 = 3.28328459e-01 9.41815461e-01 7.20004228e-02 -5.15261544e-01 1.14696980e-01 8.49323345e-01 7.91647626e-01 -3.15956074e-01 5.22939571e-01 Translation vector = -1.24262824e+00 -2.44201643e+00 1.53689140e+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) = -6.65524195879 V(Q*r_1,...,Q*r_N) = -6.65524195879 V(r_1,...,r_N) = -6.65524195879 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.37502510e+00 7.86115690e-01 1.08465013e+00 | 1.37502510e+00 7.86115690e-01 1.08465013e+00 1 8.18971585e-01 1.60484316e+00 -1.17164505e+00 | 8.18971585e-01 1.60484316e+00 -1.17164505e+00 2 9.36845623e-01 8.12953632e-01 -7.09450314e-02 | 9.36845623e-01 8.12953632e-01 -7.09450314e-02 3 -9.07352115e-02 5.53465697e-01 -1.64596061e+00 | -9.07352115e-02 5.53465697e-01 -1.64596061e+00 4 9.16173863e-01 -5.08165162e-01 2.44335061e+00 | 9.16173863e-01 -5.08165162e-01 2.44335061e+00 5 -6.30729746e+00 -3.94736047e+00 2.32708976e+00 | -6.30729746e+00 -3.94736047e+00 2.32708976e+00 6 5.22942698e+00 4.24688879e+00 -9.64107302e-01 | 5.22942698e+00 4.24688879e+00 -9.64107302e-01 7 -1.61720934e+00 1.07029897e+00 -1.25839813e+00 | -1.61720934e+00 1.07029897e+00 -1.25839813e+00 8 2.53158135e+00 6.43306322e-01 6.73957869e-01 | 2.53158135e+00 6.43306322e-01 6.73957869e-01 9 -1.41036366e+00 -1.88502594e+00 -1.08270334e+00 | -1.41036366e+00 -1.88502594e+00 -1.08270334e+00 10 1.07126977e+00 4.76407786e-01 3.92851363e-02 | 1.07126977e+00 4.76407786e-01 3.92851363e-02 11 -2.23704803e-01 -4.98938658e-01 -1.45433696e+00 | -2.23704803e-01 -4.98938658e-01 -1.45433696e+00 12 -1.42676662e+00 -2.57597599e+00 1.03000251e+00 | -1.42676662e+00 -2.57597599e+00 1.03000251e+00 13 -1.09426153e+00 -1.10580448e+00 6.01244853e-01 | -1.09426153e+00 -1.10580448e+00 6.01244853e-01 14 3.07796141e+00 1.40038484e+00 2.29104259e+00 | 3.07796141e+00 1.40038484e+00 2.29104259e+00 15 -3.78691706e+00 -1.07339418e+00 -2.84252703e+00 | -3.78691706e+00 -1.07339418e+00 -2.84252703e+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 = -7.26168269e-01 -4.02174506e-01 -5.57615738e-01 4.59577573e-01 -8.87173639e-01 4.13689356e-02 -5.11339515e-01 -2.26226879e-01 8.29067729e-01 Translation vector = -4.71862261e-01 2.73542013e+00 -1.47119922e+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) = 73.5730863761 V(Q*r_1,...,Q*r_N) = 73.5730863761 V(r_1,...,r_N) = 73.5730863761 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.77706418e-02 -3.05028117e-02 -2.75426114e-02 | 1.77706418e-02 -3.05028117e-02 -2.75426114e-02 1 1.03087732e+01 -9.32016295e-01 2.42651756e+00 | 1.03087732e+01 -9.32016295e-01 2.42651756e+00 2 1.78521711e+03 1.46006076e+03 2.45251182e+02 | 1.78521711e+03 1.46006076e+03 2.45251182e+02 3 -5.50289789e+01 -5.01521596e+02 -8.46129492e+01 | -5.50289789e+01 -5.01521596e+02 -8.46129492e+01 4 -2.51147262e-03 6.14694125e-03 -2.23314902e-03 | -2.51147262e-03 6.14694125e-03 -2.23314902e-03 5 -2.59391277e-03 8.40808237e-03 2.29843694e-03 | -2.59391277e-03 8.40808237e-03 2.29843694e-03 6 -1.78521745e+03 -1.46006519e+03 -2.45233797e+02 | -1.78521745e+03 -1.46006519e+03 -2.45233797e+02 7 -1.92174170e-02 1.76998411e-03 -4.53614778e-02 | -1.92174170e-02 1.76998411e-03 -4.53614778e-02 8 -4.08187650e-03 2.82820623e-04 -7.10395302e-03 | -4.08187650e-03 2.82820623e-04 -7.10395302e-03 9 -6.55133023e+02 3.98954258e+02 4.12965394e+02 | -6.55133023e+02 3.98954258e+02 4.12965394e+02 10 5.74598580e+01 5.13798007e+02 6.75856055e+01 | 5.74598580e+01 5.13798007e+02 6.75856055e+01 11 6.42386810e+02 -4.10257652e+02 -3.98328427e+02 | 6.42386810e+02 -4.10257652e+02 -3.98328427e+02 12 1.54084441e-02 7.84487513e-03 1.70025924e-02 | 1.54084441e-02 7.84487513e-03 1.70025924e-02 13 -1.60612968e-02 -4.89558061e-03 -2.04046381e-02 | -1.60612968e-02 -4.89558061e-03 -2.04046381e-02 14 4.95788914e-02 -9.28501455e-04 1.84524733e-02 | 4.95788914e-02 -9.28501455e-04 1.84524733e-02 15 -3.13849483e-02 -2.46949479e-02 1.13666735e-02 | -3.13849483e-02 -2.46949479e-02 1.13666735e-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 = 9.54150448e-01 -2.28595046e-01 1.93238784e-01 2.96504226e-01 6.33349909e-01 -7.14809861e-01 4.10142270e-02 7.39332265e-01 6.72090496e-01 Translation vector = 2.83495147e+00 -3.44264728e-01 -1.30925031e+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) = 4603.7661859 V(Q*r_1,...,Q*r_N) = 4603.7661859 V(r_1,...,r_N) = 4603.7661859 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.33411085e+02 -2.54681656e+01 -7.00256890e+02 | -2.33411085e+02 -2.54681656e+01 -7.00256890e+02 1 8.11094275e+02 3.84870914e+03 -1.48664385e+03 | 8.11094275e+02 3.84870914e+03 -1.48664385e+03 2 -2.78786916e+02 3.42282173e+01 -5.48036057e+02 | -2.78786916e+02 3.42282173e+01 -5.48036057e+02 3 6.73521038e+02 5.09470444e+02 3.60708246e+02 | 6.73521038e+02 5.09470444e+02 3.60708246e+02 4 -3.67380770e+02 4.23082078e+02 6.11468367e+01 | -3.67380770e+02 4.23082078e+02 6.11468367e+01 5 -1.29809761e+03 2.45743315e+03 5.76074447e+02 | -1.29809761e+03 2.45743315e+03 5.76074447e+02 6 2.16581546e+01 2.97483247e+02 -6.07858720e+02 | 2.16581546e+01 2.97483247e+02 -6.07858720e+02 7 8.04479568e+02 1.39726736e+03 3.28297757e+02 | 8.04479568e+02 1.39726736e+03 3.28297757e+02 8 -1.14506980e+03 -3.38456426e+03 -4.85649679e+02 | -1.14506980e+03 -3.38456426e+03 -4.85649679e+02 9 -2.35615743e+02 -7.71837902e+02 1.52817429e+02 | -2.35615743e+02 -7.71837902e+02 1.52817429e+02 10 1.86753163e+03 -1.37294702e+03 -7.42947183e+02 | 1.86753163e+03 -1.37294702e+03 -7.42947183e+02 11 1.16906292e+03 -5.19511363e+02 2.32263166e+02 | 1.16906292e+03 -5.19511363e+02 2.32263166e+02 12 -2.98480384e+03 -1.32362977e+03 1.31988948e+03 | -2.98480384e+03 -1.32362977e+03 1.31988948e+03 13 -2.35945977e+03 -1.45743875e+03 4.68933748e+03 | -2.35945977e+03 -1.45743875e+03 4.68933748e+03 14 2.74275673e+03 -2.16667479e+02 -3.96502520e+03 | 2.74275673e+03 -2.16667479e+02 -3.96502520e+03 15 8.12521212e+02 1.04391079e+02 8.15882739e+02 | 8.12521212e+02 1.04391079e+02 8.15882739e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = 6.19743790e-01 2.28175566e-01 7.50901821e-01 -7.82803725e-01 1.11453744e-01 6.12206168e-01 5.59996695e-02 -9.67219713e-01 2.47689449e-01 Translation vector = -1.70397048e-01 -1.75554905e+00 -2.59973398e+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) = 2.01475429059 V(Q*r_1,...,Q*r_N) = 2.01475429059 V(r_1,...,r_N) = 2.01475429059 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.93783350e-01 -1.88058535e-01 -1.01614273e-01 | -4.93783350e-01 -1.88058535e-01 -1.01614273e-01 1 4.14296808e+00 1.12114053e+01 -3.99932771e+00 | 4.14296808e+00 1.12114053e+01 -3.99932771e+00 2 -6.13519474e+00 -1.15385242e+01 4.03886915e+00 | -6.13519474e+00 -1.15385242e+01 4.03886915e+00 3 -1.71143927e-01 -2.98650199e+00 1.25053533e+00 | -1.71143927e-01 -2.98650199e+00 1.25053533e+00 4 -9.20402497e-01 2.27079295e-01 4.98654012e-01 | -9.20402497e-01 2.27079295e-01 4.98654012e-01 5 1.97338543e+00 5.54531752e+00 -3.38087632e+00 | 1.97338543e+00 5.54531752e+00 -3.38087632e+00 6 -1.30116989e+00 -5.82014163e+00 2.77020294e+00 | -1.30116989e+00 -5.82014163e+00 2.77020294e+00 7 1.38874592e-01 -2.11932650e-01 -3.23036967e-01 | 1.38874592e-01 -2.11932650e-01 -3.23036967e-01 8 -1.50928773e-01 3.80330797e-01 1.39211180e+00 | -1.50928773e-01 3.80330797e-01 1.39211180e+00 9 1.83171226e-01 5.51879090e-01 -2.18001736e-01 | 1.83171226e-01 5.51879090e-01 -2.18001736e-01 10 -2.59397757e-02 -3.33009372e-01 1.28729432e+00 | -2.59397757e-02 -3.33009372e-01 1.28729432e+00 11 1.90411861e+00 -1.80363894e-01 1.32708183e+00 | 1.90411861e+00 -1.80363894e-01 1.32708183e+00 12 2.56053545e-01 1.73591823e-01 -1.37908133e+00 | 2.56053545e-01 1.73591823e-01 -1.37908133e+00 13 -7.19626489e-02 -1.21978391e-01 9.84146304e-02 | -7.19626489e-02 -1.21978391e-01 9.84146304e-02 14 7.68078723e-01 3.26099472e+00 -3.31877633e+00 | 7.68078723e-01 3.26099472e+00 -3.31877633e+00 15 -9.61245970e-02 2.99121594e-02 5.75506579e-02 | -9.61245970e-02 2.99121594e-02 5.75506579e-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 = 7.02172592e-02 9.42110794e-01 3.27867028e-01 -3.32739105e-01 -2.87733671e-01 8.98050123e-01 9.40401098e-01 -1.72152800e-01 2.93273232e-01 Translation vector = -9.26748758e-01 -2.91146849e+00 -7.30816245e-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) = 4363.86595747 V(Q*r_1,...,Q*r_N) = 4363.86595747 V(r_1,...,r_N) = 4363.86595747 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.49064452e+02 -2.86212097e+02 -3.53117646e+02 | -4.49064452e+02 -2.86212097e+02 -3.53117646e+02 1 1.05073366e+03 -3.41760981e+03 4.71945678e+02 | 1.05073366e+03 -3.41760981e+03 4.71945678e+02 2 -1.03944470e+03 -1.40793199e+02 -5.13932154e+02 | -1.03944470e+03 -1.40793199e+02 -5.13932154e+02 3 2.92218614e+02 2.95643929e+02 1.43095069e+03 | 2.92218614e+02 2.95643929e+02 1.43095069e+03 4 -6.63972515e+02 -4.80003057e+02 -1.05724014e+03 | -6.63972515e+02 -4.80003057e+02 -1.05724014e+03 5 2.50069799e+03 5.91764060e+02 -1.25819004e+03 | 2.50069799e+03 5.91764060e+02 -1.25819004e+03 6 -1.80394926e+03 -2.09747693e+03 -4.60068052e+02 | -1.80394926e+03 -2.09747693e+03 -4.60068052e+02 7 2.19842051e+03 -2.50093503e+03 1.99880711e+03 | 2.19842051e+03 -2.50093503e+03 1.99880711e+03 8 -1.91112668e+03 3.01083223e+03 -1.29825137e+03 | -1.91112668e+03 3.01083223e+03 -1.29825137e+03 9 1.03379441e+03 1.33297205e+03 -3.19966955e+02 | 1.03379441e+03 1.33297205e+03 -3.19966955e+02 10 -2.12051216e+03 -3.92579584e+02 1.02025074e+03 | -2.12051216e+03 -3.92579584e+02 1.02025074e+03 11 8.72260857e+02 3.01755331e+02 9.73599726e+02 | 8.72260857e+02 3.01755331e+02 9.73599726e+02 12 5.48569147e+02 5.56231016e+02 -6.48098381e+02 | 5.48569147e+02 5.56231016e+02 -6.48098381e+02 13 2.71972782e+02 2.35030095e+02 -9.81034666e+01 | 2.71972782e+02 2.35030095e+02 -9.81034666e+01 14 -1.03704515e+03 2.76032480e+03 -2.06499717e+02 | -1.03704515e+03 2.76032480e+03 -2.06499717e+02 15 2.56446948e+02 2.31056185e+02 3.17913971e+02 | 2.56446948e+02 2.31056185e+02 3.17913971e+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 = 8.63461802e-01 4.69186445e-01 1.85196644e-01 -2.44911848e-01 6.89932059e-02 9.67087444e-01 4.40967010e-01 -8.80399919e-01 1.74482317e-01 Translation vector = -2.96308019e-01 -2.09177248e+00 -2.32514384e+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) = -121.041151542 V(Q*r_1,...,Q*r_N) = -121.041151542 V(r_1,...,r_N) = -121.041151542 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.72456402e+01 -1.66390284e+01 7.05345648e+00 | -2.72456402e+01 -1.66390284e+01 7.05345648e+00 1 8.11665883e+01 6.84415358e+01 9.84900188e+01 | 8.11665883e+01 6.84415358e+01 9.84900188e+01 2 1.81815215e+00 9.41948568e+00 -7.16832374e+00 | 1.81815215e+00 9.41948568e+00 -7.16832374e+00 3 3.34270467e+01 -2.63309161e+01 -1.45204913e+01 | 3.34270467e+01 -2.63309161e+01 -1.45204913e+01 4 -4.03744098e+01 -5.24428539e+01 -9.51749282e+01 | -4.03744098e+01 -5.24428539e+01 -9.51749282e+01 5 2.09265452e+01 2.68361546e+00 -1.16519260e+01 | 2.09265452e+01 2.68361546e+00 -1.16519260e+01 6 -2.61512076e+01 -1.96410765e+01 2.08207495e+01 | -2.61512076e+01 -1.96410765e+01 2.08207495e+01 7 1.04509349e+02 -6.02662457e+01 -4.31728838e+01 | 1.04509349e+02 -6.02662457e+01 -4.31728838e+01 8 5.06118995e+00 -3.70451898e+00 -2.50068805e+00 | 5.06118995e+00 -3.70451898e+00 -2.50068805e+00 9 4.42302940e+00 -1.26374039e+01 -4.90348834e+00 | 4.42302940e+00 -1.26374039e+01 -4.90348834e+00 10 -3.49751215e+01 2.01711325e+01 6.80958163e+00 | -3.49751215e+01 2.01711325e+01 6.80958163e+00 11 -6.80485135e+00 -7.07544270e+00 -6.41242839e+00 | -6.80485135e+00 -7.07544270e+00 -6.41242839e+00 12 -3.60017033e+01 -8.54608453e-01 1.57242860e+01 | -3.60017033e+01 -8.54608453e-01 1.57242860e+01 13 2.73785571e+01 1.26946327e+01 1.60410895e+00 | 2.73785571e+01 1.26946327e+01 1.60410895e+00 14 -1.22677576e+02 6.97042228e+01 3.32537021e+01 | -1.22677576e+02 6.97042228e+01 3.32537021e+01 15 1.55200522e+01 1.64774697e+01 1.74925444e+00 | 1.55200522e+01 1.64774697e+01 1.74925444e+00 ------------------------------------------------------------------------------------------------------------------------ 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 = -5.57232790e-01 -4.86049675e-01 6.73236460e-01 -3.10653908e-01 -6.29871600e-01 -7.11867907e-01 7.70055691e-01 -6.05819678e-01 1.99991878e-01 Translation vector = 2.26437935e+00 2.15942495e+00 2.81201856e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.306999543115 V(Q*r_1,...,Q*r_N) = -0.306999543115 V(r_1,...,r_N) = -0.306999543115 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.69029755e+00 -4.16093934e+00 8.78361974e-01 | -1.69029755e+00 -4.16093934e+00 8.78361974e-01 1 4.35148911e+00 1.04194886e+02 -2.74872259e+01 | 4.35148911e+00 1.04194886e+02 -2.74872259e+01 2 5.00705985e+00 2.69323373e+01 -3.80808837e+00 | 5.00705985e+00 2.69323373e+01 -3.80808837e+00 3 -2.70148786e+01 -3.40544895e+01 3.23201384e+01 | -2.70148786e+01 -3.40544895e+01 3.23201384e+01 4 -5.72358173e-01 2.04701156e+00 -4.92108336e+00 | -5.72358173e-01 2.04701156e+00 -4.92108336e+00 5 -1.09681921e+01 4.48556320e+00 -3.46824010e+01 | -1.09681921e+01 4.48556320e+00 -3.46824010e+01 6 9.36770845e+00 1.75250433e+02 -1.98916149e+01 | 9.36770845e+00 1.75250433e+02 -1.98916149e+01 7 -2.53136399e+01 -1.71895660e+02 1.57506997e+00 | -2.53136399e+01 -1.71895660e+02 1.57506997e+00 8 1.78629045e+00 2.65566736e+00 -8.34348118e-01 | 1.78629045e+00 2.65566736e+00 -8.34348118e-01 9 5.34643289e+01 -2.43099707e+00 1.45057443e+01 | 5.34643289e+01 -2.43099707e+00 1.45057443e+01 10 4.13821358e+01 2.04777766e+00 1.22066423e+01 | 4.13821358e+01 2.04777766e+00 1.22066423e+01 11 2.85883809e+01 1.43490591e+01 5.89225474e+01 | 2.85883809e+01 1.43490591e+01 5.89225474e+01 12 -6.54895114e+00 5.33279501e+00 -1.38610911e+01 | -6.54895114e+00 5.33279501e+00 -1.38610911e+01 13 -7.87601415e-01 2.43949192e+00 1.49297460e+00 | -7.87601415e-01 2.43949192e+00 1.49297460e+00 14 -4.38454788e+01 -7.81590892e+01 8.79219762e-01 | -4.38454788e+01 -7.81590892e+01 8.79219762e-01 15 -2.72059958e+01 -4.90338468e+01 -1.72948460e+01 | -2.72059958e+01 -4.90338468e+01 -1.72948460e+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 = 9.20395853e-01 -3.90307531e-01 -2.30544032e-02 3.43742119e-01 7.79672489e-01 5.23404400e-01 -1.86313795e-01 -4.89664009e-01 8.51772463e-01 Translation vector = -5.44061543e-01 2.03605186e+00 -2.32982709e+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) = 38.6805034559 V(Q*r_1,...,Q*r_N) = 38.6805034559 V(r_1,...,r_N) = 38.6805034559 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.91174594e-01 -4.24436767e+00 5.69793693e-01 | -7.91174594e-01 -4.24436767e+00 5.69793693e-01 1 -4.53718247e+01 -1.80406237e+01 -2.71246102e+01 | -4.53718247e+01 -1.80406237e+01 -2.71246102e+01 2 6.08669668e+00 -5.36596352e+00 -4.68767732e+00 | 6.08669668e+00 -5.36596352e+00 -4.68767732e+00 3 1.93258315e+01 8.60042329e+00 -2.37274637e+01 | 1.93258315e+01 8.60042329e+00 -2.37274637e+01 4 -1.07986191e+01 -1.74350740e+01 -1.03368328e+01 | -1.07986191e+01 -1.74350740e+01 -1.03368328e+01 5 2.73507681e+01 9.90264788e+01 -1.79199143e+02 | 2.73507681e+01 9.90264788e+01 -1.79199143e+02 6 7.82073629e+00 -4.43821805e+01 -2.82428793e+01 | 7.82073629e+00 -4.43821805e+01 -2.82428793e+01 7 2.90106209e+01 4.59587498e+01 -2.74762585e+01 | 2.90106209e+01 4.59587498e+01 -2.74762585e+01 8 -2.30081573e+00 -5.48418647e+00 4.84710779e-01 | -2.30081573e+00 -5.48418647e+00 4.84710779e-01 9 6.63289552e+00 3.54631476e+00 1.13460184e+01 | 6.63289552e+00 3.54631476e+00 1.13460184e+01 10 3.65326219e+01 -1.37422146e+01 5.86849299e+01 | 3.65326219e+01 -1.37422146e+01 5.86849299e+01 11 -9.16209401e-02 1.58083129e+00 7.92013988e-01 | -9.16209401e-02 1.58083129e+00 7.92013988e-01 12 -9.71451642e+01 -1.38324332e+02 1.64000836e+02 | -9.71451642e+01 -1.38324332e+02 1.64000836e+02 13 1.51915968e+01 7.83296842e+01 1.89465763e+01 | 1.51915968e+01 7.83296842e+01 1.89465763e+01 14 8.75340496e+00 8.93323199e+00 4.59252153e+01 | 8.75340496e+00 8.93323199e+00 4.59252153e+01 15 -2.05953310e-01 1.04322841e+00 4.47701530e-02 | -2.05953310e-01 1.04322841e+00 4.47701530e-02 ------------------------------------------------------------------------------------------------------------------------ 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 = -1.12831330e-01 -3.83387887e-01 -9.16669416e-01 -4.64182730e-01 -7.95361578e-01 3.89787576e-01 -8.78523468e-01 4.69482362e-01 -8.82203314e-02 Translation vector = 2.59244447e+00 -9.04471149e-01 -1.52668529e+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) = -30.7470215933 V(Q*r_1,...,Q*r_N) = -30.7470215933 V(r_1,...,r_N) = -30.7470215933 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.40095330e+00 -1.75494934e+00 -1.74212535e+00 | -4.40095330e+00 -1.75494934e+00 -1.74212535e+00 1 -9.26688703e+01 -9.32622937e+00 1.14684961e+02 | -9.26688703e+01 -9.32622937e+00 1.14684961e+02 2 1.42845387e+02 3.98101262e+01 -8.44860761e+01 | 1.42845387e+02 3.98101262e+01 -8.44860761e+01 3 -7.03540067e+01 -3.99325213e+01 -1.24672102e+01 | -7.03540067e+01 -3.99325213e+01 -1.24672102e+01 4 -6.04820400e+00 1.09874317e+00 -6.49200654e+00 | -6.04820400e+00 1.09874317e+00 -6.49200654e+00 5 5.04222806e+01 -1.14132258e+02 4.10375541e+01 | 5.04222806e+01 -1.14132258e+02 4.10375541e+01 6 7.68830525e+01 4.25022506e+01 2.11748375e+01 | 7.68830525e+01 4.25022506e+01 2.11748375e+01 7 -7.20783683e+01 -5.40592582e+01 -2.56460050e+01 | -7.20783683e+01 -5.40592582e+01 -2.56460050e+01 8 1.74376362e+02 1.23486916e+02 7.46656006e+01 | 1.74376362e+02 1.23486916e+02 7.46656006e+01 9 -3.29308014e+02 -1.20474363e+02 1.63968092e+02 | -3.29308014e+02 -1.20474363e+02 1.63968092e+02 10 1.76595787e+02 2.89487014e+01 -2.19507765e+02 | 1.76595787e+02 2.89487014e+01 -2.19507765e+02 11 -2.83749279e+01 -4.30129891e+00 -3.73672433e+01 | -2.83749279e+01 -4.30129891e+00 -3.73672433e+01 12 -4.54979822e+00 9.05341624e+01 1.64299364e+01 | -4.54979822e+00 9.05341624e+01 1.64299364e+01 13 -5.36638895e+01 9.37316819e+00 4.83591802e+01 | -5.36638895e+01 9.37316819e+00 4.83591802e+01 14 8.47380774e+01 4.18369834e+01 -6.86988823e+01 | 8.47380774e+01 4.18369834e+01 -6.86988823e+01 15 -4.44139135e+01 -3.36101737e+01 -2.39128480e+01 | -4.44139135e+01 -3.36101737e+01 -2.39128480e+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 = -5.06488216e-01 -8.61152750e-01 -4.34238160e-02 -6.70282536e-01 4.24907346e-01 -6.08420142e-01 5.42393778e-01 -2.79051407e-01 -7.92426213e-01 Translation vector = 1.71175314e+00 -2.09066990e+00 -1.60268678e+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) = 4211.87252766 V(Q*r_1,...,Q*r_N) = 4211.87252766 V(r_1,...,r_N) = 4211.87252766 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.57831226e+03 1.66981204e+03 7.19648054e+02 | 3.57831226e+03 1.66981204e+03 7.19648054e+02 1 -3.49578760e+03 6.60756664e+01 -4.12366305e+03 | -3.49578760e+03 6.60756664e+01 -4.12366305e+03 2 1.98996414e+03 -4.49659418e+02 4.44693838e+03 | 1.98996414e+03 -4.49659418e+02 4.44693838e+03 3 -1.70730067e+03 -1.42021932e+03 6.68357337e+01 | -1.70730067e+03 -1.42021932e+03 6.68357337e+01 4 2.83353894e+02 7.89202656e+02 1.22780295e+02 | 2.83353894e+02 7.89202656e+02 1.22780295e+02 5 -4.84689313e+02 2.12953728e+02 -2.29782100e+02 | -4.84689313e+02 2.12953728e+02 -2.29782100e+02 6 2.47490679e+02 6.90820908e+02 7.03209141e+02 | 2.47490679e+02 6.90820908e+02 7.03209141e+02 7 -1.01087283e+03 -4.29183260e+02 -1.75782614e+02 | -1.01087283e+03 -4.29183260e+02 -1.75782614e+02 8 1.14020281e+03 7.14812961e+02 5.92862041e+01 | 1.14020281e+03 7.14812961e+02 5.92862041e+01 9 -5.63389698e+02 -9.41559048e+02 -9.82148964e+02 | -5.63389698e+02 -9.41559048e+02 -9.82148964e+02 10 7.32478883e+02 -6.48826602e+02 -1.27696208e+02 | 7.32478883e+02 -6.48826602e+02 -1.27696208e+02 11 5.68780930e+02 -6.76815228e+02 1.73186651e+02 | 5.68780930e+02 -6.76815228e+02 1.73186651e+02 12 2.03836221e+02 1.66964088e+02 -2.32107813e+02 | 2.03836221e+02 1.66964088e+02 -2.32107813e+02 13 -9.28012700e+02 4.86144393e+02 -2.23448536e+03 | -9.28012700e+02 4.86144393e+02 -2.23448536e+03 14 2.17264233e+02 -4.14835533e+02 2.02190834e+03 | 2.17264233e+02 -4.14835533e+02 2.02190834e+03 15 -7.71631246e+02 1.84311975e+02 -2.08126698e+02 | -7.71631246e+02 1.84311975e+02 -2.08126698e+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 = 6.73820107e-01 -7.09673638e-01 2.05742051e-01 -3.53303213e-01 -5.53998030e-01 -7.53832225e-01 6.48955548e-01 4.35257983e-01 -6.24024988e-01 Translation vector = -2.88251480e+00 1.03671719e+00 6.97086984e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.467892079091 V(Q*r_1,...,Q*r_N) = -0.467892079091 V(r_1,...,r_N) = -0.467892079091 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.93366018e-03 -4.27328867e-02 4.04786562e-04 | 1.93366018e-03 -4.27328867e-02 4.04786562e-04 1 7.58430062e-03 -1.44230115e-02 1.83631745e-02 | 7.58430062e-03 -1.44230115e-02 1.83631745e-02 2 -1.81921933e-02 -2.89848559e-02 -9.70412886e-03 | -1.81921933e-02 -2.89848559e-02 -9.70412886e-03 3 -4.54531335e-02 -4.87592885e-03 -2.13388119e-02 | -4.54531335e-02 -4.87592885e-03 -2.13388119e-02 4 3.91720633e-02 -2.96358203e-02 -9.67469223e-03 | 3.91720633e-02 -2.96358203e-02 -9.67469223e-03 5 -9.20736079e-03 2.82418009e-02 -1.39024462e-02 | -9.20736079e-03 2.82418009e-02 -1.39024462e-02 6 1.76102092e-02 -3.89105112e-02 -3.92643259e-02 | 1.76102092e-02 -3.89105112e-02 -3.92643259e-02 7 -5.90204197e-03 2.06991741e-02 5.04933122e-03 | -5.90204197e-03 2.06991741e-02 5.04933122e-03 8 -2.93593731e-03 -1.92324493e-02 3.10300471e-02 | -2.93593731e-03 -1.92324493e-02 3.10300471e-02 9 -4.55073191e-02 1.14537888e-02 1.02776062e-02 | -4.55073191e-02 1.14537888e-02 1.02776062e-02 10 -1.10720885e-02 1.95144077e-02 4.16215304e-02 | -1.10720885e-02 1.95144077e-02 4.16215304e-02 11 -2.78823977e-02 1.85389971e-02 3.57651843e-03 | -2.78823977e-02 1.85389971e-02 3.57651843e-03 12 2.97540997e-02 7.66466578e-04 2.41124770e-02 | 2.97540997e-02 7.66466578e-04 2.41124770e-02 13 1.86273602e-02 2.82396240e-02 1.85546353e-02 | 1.86273602e-02 2.82396240e-02 1.85546353e-02 14 5.50147661e-02 1.71385109e-02 -5.15536024e-02 | 5.50147661e-02 1.71385109e-02 -5.15536024e-02 15 -3.54398703e-03 3.42026935e-02 -7.55209931e-03 | -3.54398703e-03 3.42026935e-02 -7.55209931e-03 ------------------------------------------------------------------------------------------------------------------------ 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 = 2.02007153e-01 1.44195779e-01 9.68710838e-01 -9.75493115e-01 1.17703027e-01 1.85900994e-01 -8.72140592e-02 -9.82524084e-01 1.64438843e-01 Translation vector = -1.08910257e+00 1.17377488e+00 -2.70290816e+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) = 70389.0087545 V(Q*r_1,...,Q*r_N) = 70389.0087545 V(r_1,...,r_N) = 70389.0087545 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.51995843e+03 7.76751139e+02 2.82774603e+03 | -3.51995843e+03 7.76751139e+02 2.82774603e+03 1 -1.86073488e+04 -2.99197029e+04 -3.60227263e+04 | -1.86073488e+04 -2.99197029e+04 -3.60227263e+04 2 -8.63641005e+03 1.65558277e+03 8.30694428e+03 | -8.63641005e+03 1.65558277e+03 8.30694428e+03 3 1.14216708e+04 -1.55802370e+04 6.09432260e+03 | 1.14216708e+04 -1.55802370e+04 6.09432260e+03 4 -5.60803001e+03 6.52752866e+03 -3.36252607e+03 | -5.60803001e+03 6.52752866e+03 -3.36252607e+03 5 -8.73697733e+04 6.86198530e+04 -8.18030311e+04 | -8.73697733e+04 6.86198530e+04 -8.18030311e+04 6 -1.53710116e+04 1.10237697e+03 -6.46638387e+03 | -1.53710116e+04 1.10237697e+03 -6.46638387e+03 7 1.13036390e+03 -6.69676384e+03 -1.34412218e+04 | 1.13036390e+03 -6.69676384e+03 -1.34412218e+04 8 1.61359290e+04 3.13550220e+04 4.42138742e+04 | 1.61359290e+04 3.13550220e+04 4.42138742e+04 9 3.06286962e+04 -1.33703438e+04 3.51024602e+04 | 3.06286962e+04 -1.33703438e+04 3.51024602e+04 10 -2.91739746e+02 -3.83122098e+03 6.85735075e+03 | -2.91739746e+02 -3.83122098e+03 6.85735075e+03 11 9.49284208e+03 -1.51012008e+04 -1.35200830e+02 | 9.49284208e+03 -1.51012008e+04 -1.35200830e+02 12 -2.38139819e+04 4.16088678e+04 -2.06739171e+04 | -2.38139819e+04 4.16088678e+04 -2.06739171e+04 13 1.23181647e+04 7.25751867e+03 -1.02362091e+04 | 1.23181647e+04 7.25751867e+03 -1.02362091e+04 14 7.95968969e+04 -7.33095229e+04 7.02035686e+04 | 7.95968969e+04 -7.33095229e+04 7.02035686e+04 15 2.49369039e+03 -1.09450867e+03 -1.46505040e+03 | 2.49369039e+03 -1.09450867e+03 -1.46505040e+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 = -7.49043775e-01 -6.55109974e-01 -9.88147030e-02 -4.79852870e-01 4.33613003e-01 7.62706357e-01 -4.56809201e-01 6.18716967e-01 -6.39151522e-01 Translation vector = 1.30741120e+00 -2.85563943e+00 -7.48584329e-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) = -31.2824977493 V(Q*r_1,...,Q*r_N) = -31.2824977493 V(r_1,...,r_N) = -31.2824977493 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.19551629e+00 8.76619008e-01 -1.25233523e+00 | -2.19551629e+00 8.76619008e-01 -1.25233523e+00 1 1.67895350e+00 3.43583966e+00 3.60478288e+00 | 1.67895350e+00 3.43583966e+00 3.60478288e+00 2 -2.97546919e-01 -2.36481595e+00 -6.59373068e-01 | -2.97546919e-01 -2.36481595e+00 -6.59373068e-01 3 1.07284325e+01 -2.72071326e+00 -7.50718593e+00 | 1.07284325e+01 -2.72071326e+00 -7.50718593e+00 4 -1.63852841e+00 8.15400272e-01 -2.62826948e+00 | -1.63852841e+00 8.15400272e-01 -2.62826948e+00 5 -6.35328156e+00 -2.15205473e+01 1.18382331e+01 | -6.35328156e+00 -2.15205473e+01 1.18382331e+01 6 1.18292022e+01 -4.21625542e+00 6.79356936e+00 | 1.18292022e+01 -4.21625542e+00 6.79356936e+00 7 -1.61574614e+01 1.38239468e+01 -1.80758011e+00 | -1.61574614e+01 1.38239468e+01 -1.80758011e+00 8 -2.84488936e+00 -5.67865512e-01 1.03477817e+00 | -2.84488936e+00 -5.67865512e-01 1.03477817e+00 9 5.63843465e+00 2.41049282e+00 -5.33916107e-01 | 5.63843465e+00 2.41049282e+00 -5.33916107e-01 10 5.96669689e+00 -1.59742632e+00 3.27919724e+00 | 5.96669689e+00 -1.59742632e+00 3.27919724e+00 11 -1.53999705e+01 -7.01375390e+00 -2.51510455e+01 | -1.53999705e+01 -7.01375390e+00 -2.51510455e+01 12 1.39562101e+01 3.50453106e-01 -5.00935812e+00 | 1.39562101e+01 3.50453106e-01 -5.00935812e+00 13 -6.59296266e+00 1.44687166e+01 -1.24108220e+01 | -6.59296266e+00 1.44687166e+01 -1.24108220e+01 14 -1.05033163e+00 5.50380447e+00 2.99118264e+01 | -1.05033163e+00 5.50380447e+00 2.99118264e+01 15 2.73255885e+00 -1.68389515e+00 4.97498457e-01 | 2.73255885e+00 -1.68389515e+00 4.97498457e-01 ------------------------------------------------------------------------------------------------------------------------ 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 = 8.06404698e-01 -4.88548625e-01 -3.33214202e-01 4.02402637e-01 8.66224897e-01 -2.96186672e-01 4.33340030e-01 1.04760050e-01 8.95121082e-01 Translation vector = 2.54888082e+00 7.76576190e-01 -1.66425371e+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) = 617.060965521 V(Q*r_1,...,Q*r_N) = 617.060965521 V(r_1,...,r_N) = 617.060965521 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.64064797e+01 -8.59558098e+01 -7.12715586e+01 | 2.64064797e+01 -8.59558098e+01 -7.12715586e+01 1 2.38175705e+01 -4.24226459e+02 2.66219645e+02 | 2.38175705e+01 -4.24226459e+02 2.66219645e+02 2 2.33656408e+01 -4.34781663e+01 -5.65687780e+01 | 2.33656408e+01 -4.34781663e+01 -5.65687780e+01 3 3.84384523e+01 6.56595728e+01 3.74039432e+01 | 3.84384523e+01 6.56595728e+01 3.74039432e+01 4 -1.49333731e+02 9.74220573e+01 -2.15908704e+02 | -1.49333731e+02 9.74220573e+01 -2.15908704e+02 5 -5.18582974e+01 5.92302826e+01 -2.81328134e+01 | -5.18582974e+01 5.92302826e+01 -2.81328134e+01 6 2.09747506e+02 3.95401270e+02 -1.21489717e+02 | 2.09747506e+02 3.95401270e+02 -1.21489717e+02 7 6.01925727e+01 4.35856574e+01 -7.14915773e+01 | 6.01925727e+01 4.35856574e+01 -7.14915773e+01 8 1.93623286e+01 -4.09695457e+02 -5.08428395e+02 | 1.93623286e+01 -4.09695457e+02 -5.08428395e+02 9 -2.10419324e+02 -9.38577631e+01 6.66340936e+02 | -2.10419324e+02 -9.38577631e+01 6.66340936e+02 10 9.40393955e+01 -2.17947999e+02 -1.80390625e+02 | 9.40393955e+01 -2.17947999e+02 -1.80390625e+02 11 1.43711491e+02 9.92349051e+01 3.13576360e+02 | 1.43711491e+02 9.92349051e+01 3.13576360e+02 12 -2.51029740e+02 -3.76056935e+01 -2.12913687e+02 | -2.51029740e+02 -3.76056935e+01 -2.12913687e+02 13 -7.45809301e+02 2.67728602e+02 4.11342740e+02 | -7.45809301e+02 2.67728602e+02 4.11342740e+02 14 7.99599773e+02 2.97559260e+02 -3.23291500e+02 | 7.99599773e+02 2.97559260e+02 -3.23291500e+02 15 -3.02308176e+01 -1.30542602e+01 9.50037322e+01 | -3.02308176e+01 -1.30542602e+01 9.50037322e+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 = -6.03491597e-01 -4.61741030e-01 -6.50071621e-01 -2.26521316e-01 8.80959839e-01 -4.15448981e-01 7.64516831e-01 -1.03464890e-01 -6.36246046e-01 Translation vector = 9.97922803e-01 -1.94731594e+00 2.25426598e+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) = 6731.39248903 V(Q*r_1,...,Q*r_N) = 6731.39248903 V(r_1,...,r_N) = 6731.39248903 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.27685236e+03 -6.69249679e+02 -4.00340803e+02 | 2.27685236e+03 -6.69249679e+02 -4.00340803e+02 1 -1.88052962e+03 -8.98978895e+02 -2.31226923e+03 | -1.88052962e+03 -8.98978895e+02 -2.31226923e+03 2 5.74327173e+02 -5.67399805e+02 1.71264296e+03 | 5.74327173e+02 -5.67399805e+02 1.71264296e+03 3 1.32782777e+02 -7.17759836e+01 7.74414626e+02 | 1.32782777e+02 -7.17759836e+01 7.74414626e+02 4 1.20750818e+03 1.54985009e+03 -5.06834642e+02 | 1.20750818e+03 1.54985009e+03 -5.06834642e+02 5 9.55402918e+01 1.38544702e+03 7.72158772e+02 | 9.55402918e+01 1.38544702e+03 7.72158772e+02 6 -8.05206915e+02 1.52330807e+03 2.21528676e+03 | -8.05206915e+02 1.52330807e+03 2.21528676e+03 7 -1.01768580e+02 2.84806055e+02 3.98533906e+02 | -1.01768580e+02 2.84806055e+02 3.98533906e+02 8 3.26391812e+03 -3.45540119e+02 -4.12948294e+02 | 3.26391812e+03 -3.45540119e+02 -4.12948294e+02 9 -3.26036019e+03 -1.37087086e+02 -4.99470857e+02 | -3.26036019e+03 -1.37087086e+02 -4.99470857e+02 10 -2.63547986e+02 -1.26706325e+03 3.15803009e+02 | -2.63547986e+02 -1.26706325e+03 3.15803009e+02 11 -4.88426383e+03 -8.20773897e+03 1.86396106e+03 | -4.88426383e+03 -8.20773897e+03 1.86396106e+03 12 4.01446319e+03 -4.57292042e+02 -1.41685179e+03 | 4.01446319e+03 -4.57292042e+02 -1.41685179e+03 13 -4.49497327e+03 1.29538152e+03 -2.19030577e+03 | -4.49497327e+03 1.29538152e+03 -2.19030577e+03 14 6.91246175e+03 5.85983443e+03 -4.14484014e+02 | 6.91246175e+03 5.85983443e+03 -4.14484014e+02 15 -2.78720346e+03 7.23498653e+02 1.00704305e+02 | -2.78720346e+03 7.23498653e+02 1.00704305e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = 9.42119352e-01 -2.86512583e-01 1.74131175e-01 3.17422804e-01 9.29442252e-01 -1.88095360e-01 -1.07953184e-01 2.32481485e-01 9.66591159e-01 Translation vector = -2.54146335e+00 1.73868946e+00 -6.22517000e-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) = 601.279920751 V(Q*r_1,...,Q*r_N) = 601.279920751 V(r_1,...,r_N) = 601.279920751 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.13417995e+01 -1.90032620e+01 -1.06098721e+01 | -4.13417995e+01 -1.90032620e+01 -1.06098721e+01 1 7.07308131e+01 1.35324404e+01 -2.08694655e+02 | 7.07308131e+01 1.35324404e+01 -2.08694655e+02 2 3.70331941e+01 6.28942640e-02 -2.10443989e+01 | 3.70331941e+01 6.28942640e-02 -2.10443989e+01 3 4.88602176e+01 6.46734666e+01 -6.05722547e+01 | 4.88602176e+01 6.46734666e+01 -6.05722547e+01 4 -6.43393380e+01 -3.22582537e+01 -8.11673008e+01 | -6.43393380e+01 -3.22582537e+01 -8.11673008e+01 5 9.23883022e+00 5.74152155e+02 -2.83845243e+02 | 9.23883022e+00 5.74152155e+02 -2.83845243e+02 6 -4.36101706e+02 -7.02963704e+02 -6.45824390e+02 | -4.36101706e+02 -7.02963704e+02 -6.45824390e+02 7 4.84663505e+02 7.41983140e+02 5.68617331e+02 | 4.84663505e+02 7.41983140e+02 5.68617331e+02 8 -4.89969037e+01 -1.50217464e+02 3.71548117e+01 | -4.89969037e+01 -1.50217464e+02 3.71548117e+01 9 1.23388792e+02 -2.46229274e+02 2.30401761e+02 | 1.23388792e+02 -2.46229274e+02 2.30401761e+02 10 2.63892319e+00 -1.33548159e+02 -3.13962838e+00 | 2.63892319e+00 -1.33548159e+02 -3.13962838e+00 11 5.03358359e+01 2.70310099e+01 4.91294631e+01 | 5.03358359e+01 2.70310099e+01 4.91294631e+01 12 -4.39242246e+02 -3.43723310e+02 3.47689131e+02 | -4.39242246e+02 -3.43723310e+02 3.47689131e+02 13 -1.41367714e+02 5.26316822e+01 2.17317812e+02 | -1.41367714e+02 5.26316822e+01 2.17317812e+02 14 2.30528234e+02 5.78666683e+01 -1.86022620e+02 | 2.30528234e+02 5.78666683e+01 -1.86022620e+02 15 1.13971362e+02 9.60099697e+01 5.06100531e+01 | 1.13971362e+02 9.60099697e+01 5.06100531e+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 = -5.46184960e-01 4.80532401e-01 -6.86127248e-01 -8.11468781e-01 -1.00285038e-01 5.75726784e-01 2.07847077e-01 8.71224152e-01 4.44711221e-01 Translation vector = -1.60287989e+00 -2.30300711e+00 -1.41298928e+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) = 2.53201308206 V(Q*r_1,...,Q*r_N) = 2.53201308206 V(r_1,...,r_N) = 2.53201308206 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.81319389e+00 -1.37306923e+00 -1.20554309e+00 | 1.81319389e+00 -1.37306923e+00 -1.20554309e+00 1 -4.06361804e+00 -1.63956247e+01 -7.80099746e+00 | -4.06361804e+00 -1.63956247e+01 -7.80099746e+00 2 1.38109709e+00 7.41099425e-01 -2.44947734e+00 | 1.38109709e+00 7.41099425e-01 -2.44947734e+00 3 -6.85532553e-01 -1.37717423e+00 2.87511384e+00 | -6.85532553e-01 -1.37717423e+00 2.87511384e+00 4 2.75860299e+00 -1.40723135e-01 -4.10108938e-01 | 2.75860299e+00 -1.40723135e-01 -4.10108938e-01 5 1.50751351e+00 7.26343384e+00 6.05852215e+00 | 1.50751351e+00 7.26343384e+00 6.05852215e+00 6 -1.59415706e+00 -7.07459905e+00 -6.02461479e+00 | -1.59415706e+00 -7.07459905e+00 -6.02461479e+00 7 -2.02722275e-01 6.61070702e-02 1.41329988e-01 | -2.02722275e-01 6.61070702e-02 1.41329988e-01 8 -3.28929148e+00 4.30803567e+00 -1.45196680e+00 | -3.28929148e+00 4.30803567e+00 -1.45196680e+00 9 -3.62170108e+00 1.68045082e+00 -1.72476857e-01 | -3.62170108e+00 1.68045082e+00 -1.72476857e-01 10 -3.90457107e-01 9.51956710e-01 -1.48069401e-01 | -3.90457107e-01 9.51956710e-01 -1.48069401e-01 11 -7.49199012e-01 -1.89158506e-03 -1.91754906e-01 | -7.49199012e-01 -1.89158506e-03 -1.91754906e-01 12 6.61578707e+00 1.36515524e+01 8.55791461e+00 | 6.61578707e+00 1.36515524e+01 8.55791461e+00 13 1.75060372e-01 2.28596168e-02 4.30294994e-01 | 1.75060372e-01 2.28596168e-02 4.30294994e-01 14 2.06685412e-01 -2.30667823e+00 1.64293116e+00 | 2.06685412e-01 -2.30667823e+00 1.64293116e+00 15 1.38738263e-01 -1.57353738e-02 1.48902855e-01 | 1.38738263e-01 -1.57353738e-02 1.48902855e-01 ------------------------------------------------------------------------------------------------------------------------ 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 = 9.30020990e-01 -3.10512555e-01 -1.96578001e-01 2.28807174e-01 9.07809434e-01 -3.51467364e-01 2.87590393e-01 2.81893569e-01 9.15329330e-01 Translation vector = 2.49716137e-01 -2.52628469e+00 -1.85071120e+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) = 47.4369456443 V(Q*r_1,...,Q*r_N) = 47.4369456443 V(r_1,...,r_N) = 47.4369456443 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80235448e+00 -2.02159042e+01 -3.80972484e+01 | -1.80235448e+00 -2.02159042e+01 -3.80972484e+01 1 3.45872685e+01 -1.00854354e+01 5.30962499e+01 | 3.45872685e+01 -1.00854354e+01 5.30962499e+01 2 -3.48537327e+00 -2.94934522e+00 -4.78048882e+00 | -3.48537327e+00 -2.94934522e+00 -4.78048882e+00 3 2.95129381e+00 7.76061611e+00 5.37365864e+00 | 2.95129381e+00 7.76061611e+00 5.37365864e+00 4 -3.81051269e+01 1.34812078e+01 -4.91794038e+01 | -3.81051269e+01 1.34812078e+01 -4.91794038e+01 5 -1.13963972e+02 5.92189898e+01 1.16261857e+02 | -1.13963972e+02 5.92189898e+01 1.16261857e+02 6 1.28306439e+02 -3.87071835e+01 -9.12654934e+01 | 1.28306439e+02 -3.87071835e+01 -9.12654934e+01 7 8.74952899e+00 1.31056444e+01 -5.60736895e+00 | 8.74952899e+00 1.31056444e+01 -5.60736895e+00 8 -1.55510665e+00 -4.10213510e+00 1.43720250e+00 | -1.55510665e+00 -4.10213510e+00 1.43720250e+00 9 3.92750655e+00 -4.45030472e+00 2.83430155e+00 | 3.92750655e+00 -4.45030472e+00 2.83430155e+00 10 -4.45879440e+00 -7.30463660e+00 -8.72533536e+00 | -4.45879440e+00 -7.30463660e+00 -8.72533536e+00 11 6.62718146e+00 -3.69216016e+00 1.50662740e+01 | 6.62718146e+00 -3.69216016e+00 1.50662740e+01 12 -1.12811753e+01 5.47001917e+00 1.94021643e+00 | -1.12811753e+01 5.47001917e+00 1.94021643e+00 13 -2.01977360e-01 4.77166059e-01 6.16512766e-01 | -2.01977360e-01 4.77166059e-01 6.16512766e-01 14 -4.00957490e+01 -1.19547747e+02 -1.70199263e+02 | -4.00957490e+01 -1.19547747e+02 -1.70199263e+02 15 2.98004115e+01 1.11541209e+02 1.71228329e+02 | 2.98004115e+01 1.11541209e+02 1.71228329e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = -8.85824911e-01 1.94300412e-01 4.21380561e-01 -2.05202238e-01 -9.78518809e-01 1.98237733e-02 4.16180572e-01 -6.89078422e-02 9.06667216e-01 Translation vector = 2.37615534e+00 -8.88509018e-01 1.85311682e+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) = 546.049859323 V(Q*r_1,...,Q*r_N) = 546.049859323 V(r_1,...,r_N) = 546.049859323 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.84599175e+01 6.27304277e+01 -1.05911150e+02 | 4.84599175e+01 6.27304277e+01 -1.05911150e+02 1 -1.50788236e+02 -3.22378002e+02 -1.20272213e+02 | -1.50788236e+02 -3.22378002e+02 -1.20272213e+02 2 -3.12134618e+01 4.15311112e+02 -4.59168311e+02 | -3.12134618e+01 4.15311112e+02 -4.59168311e+02 3 -6.08324258e+02 -3.29068827e+01 8.46227555e+02 | -6.08324258e+02 -3.29068827e+01 8.46227555e+02 4 2.38260963e+01 4.72760948e+02 -6.19941277e+02 | 2.38260963e+01 4.72760948e+02 -6.19941277e+02 5 -9.81940499e+01 -5.69153738e+02 5.78741331e+02 | -9.81940499e+01 -5.69153738e+02 5.78741331e+02 6 1.97998693e+02 -4.08589055e+02 -7.34866359e+02 | 1.97998693e+02 -4.08589055e+02 -7.34866359e+02 7 -2.73912817e+01 -1.32054547e+02 1.03750740e+02 | -2.73912817e+01 -1.32054547e+02 1.03750740e+02 8 2.61762081e+02 3.47165593e+02 8.38988857e+01 | 2.61762081e+02 3.47165593e+02 8.38988857e+01 9 5.72957183e+02 -7.01222212e+01 1.71571818e+02 | 5.72957183e+02 -7.01222212e+01 1.71571818e+02 10 -2.84278752e+02 6.48751564e+02 -6.81034750e+01 | -2.84278752e+02 6.48751564e+02 -6.81034750e+01 11 -1.03413592e+02 -1.50091520e+02 3.30920071e+02 | -1.03413592e+02 -1.50091520e+02 3.30920071e+02 12 1.57587960e+02 9.56490083e+01 -9.32050424e-01 | 1.57587960e+02 9.56490083e+01 -9.32050424e-01 13 5.49944903e+00 -4.26148872e+01 4.78242301e+01 | 5.49944903e+00 -4.26148872e+01 4.78242301e+01 14 3.96884025e+01 -2.63394780e+02 -9.57271818e+01 | 3.96884025e+01 -2.63394780e+02 -9.57271818e+01 15 -4.17615103e+00 -5.10630197e+01 4.19873874e+01 | -4.17615103e+00 -5.10630197e+01 4.19873874e+01 ------------------------------------------------------------------------------------------------------------------------ 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 = -7.75138892e-01 2.73599223e-02 6.31198172e-01 3.52582274e-01 -8.10283730e-01 4.68108981e-01 5.24257035e-01 5.85398763e-01 6.18435809e-01 Translation vector = -5.84113194e-01 -1.34964059e+00 2.77612796e+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) = -29.9807903631 V(Q*r_1,...,Q*r_N) = -29.9807903631 V(r_1,...,r_N) = -29.9807903631 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.51953883e+00 4.73746803e-02 1.01883249e+01 | -1.51953883e+00 4.73746803e-02 1.01883249e+01 1 2.77226980e+02 5.84415455e+01 -1.27219562e+02 | 2.77226980e+02 5.84415455e+01 -1.27219562e+02 2 -2.85318689e+00 4.53337530e+00 -1.39016794e+01 | -2.85318689e+00 4.53337530e+00 -1.39016794e+01 3 -3.06217927e+02 -1.49506059e+02 1.03179291e+02 | -3.06217927e+02 -1.49506059e+02 1.03179291e+02 4 -4.09939944e+00 6.57715821e+00 4.65249971e+00 | -4.09939944e+00 6.57715821e+00 4.65249971e+00 5 1.54662259e+01 2.38268177e+00 -5.44783937e+00 | 1.54662259e+01 2.38268177e+00 -5.44783937e+00 6 -2.41919312e+02 -1.96912848e+02 1.35138791e+01 | -2.41919312e+02 -1.96912848e+02 1.35138791e+01 7 -6.83731753e+00 6.97418849e+00 2.49253755e+00 | -6.83731753e+00 6.97418849e+00 2.49253755e+00 8 3.02027434e+00 -1.58498454e+00 -3.88620648e+01 | 3.02027434e+00 -1.58498454e+00 -3.88620648e+01 9 -5.01387505e+00 2.26730361e+00 5.49389385e+01 | -5.01387505e+00 2.26730361e+00 5.49389385e+01 10 2.53137705e+02 2.89447455e+02 -8.72499700e+01 | 2.53137705e+02 2.89447455e+02 -8.72499700e+01 11 -3.45117016e+00 4.64421809e+01 1.76818610e+01 | -3.45117016e+00 4.64421809e+01 1.76818610e+01 12 8.94123762e+00 -1.44990542e+01 3.13966186e-02 | 8.94123762e+00 -1.44990542e+01 3.13966186e-02 13 4.06167744e+00 -2.54474965e+00 -1.60183589e+01 | 4.06167744e+00 -2.54474965e+00 -1.60183589e+01 14 1.93611981e+01 -5.64033002e+01 6.03875924e+01 | 1.93611981e+01 -5.64033002e+01 6.03875924e+01 15 -9.30357082e+00 4.33773186e+00 2.16331535e+01 | -9.30357082e+00 4.33773186e+00 2.16331535e+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 = -6.45222343e-01 -7.07188615e-01 -2.89088897e-01 -7.28585281e-01 6.83428408e-01 -4.57066592e-02 2.29894794e-01 1.81134957e-01 -9.56210495e-01 Translation vector = -6.22591837e-01 2.66123562e+00 1.54913162e+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) = -23.837095531 V(Q*r_1,...,Q*r_N) = -23.837095531 V(r_1,...,r_N) = -23.837095531 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.22759157e+00 -5.15215688e-02 -9.52242108e-01 | -2.22759157e+00 -5.15215688e-02 -9.52242108e-01 1 -1.84598661e+00 -4.51723790e-02 2.71155775e-01 | -1.84598661e+00 -4.51723790e-02 2.71155775e-01 2 -2.80341689e+00 2.93263371e+00 -2.70972063e+00 | -2.80341689e+00 2.93263371e+00 -2.70972063e+00 3 3.92427687e+00 3.03318778e+00 -3.57340933e+00 | 3.92427687e+00 3.03318778e+00 -3.57340933e+00 4 -1.09292940e+00 -2.03888998e+00 -1.24350386e+00 | -1.09292940e+00 -2.03888998e+00 -1.24350386e+00 5 1.39621883e+00 -3.86622526e+00 -1.14180109e+00 | 1.39621883e+00 -3.86622526e+00 -1.14180109e+00 6 9.41965301e-01 -4.02609765e-01 -4.89124185e+00 | 9.41965301e-01 -4.02609765e-01 -4.89124185e+00 7 2.40258246e+00 3.09773058e-01 -1.79005320e+00 | 2.40258246e+00 3.09773058e-01 -1.79005320e+00 8 -2.57756405e+00 2.06994043e-01 2.05931098e+00 | -2.57756405e+00 2.06994043e-01 2.05931098e+00 9 3.38612056e-01 -1.44838299e-01 4.53149741e+00 | 3.38612056e-01 -1.44838299e-01 4.53149741e+00 10 -3.98926826e+00 3.83420910e+00 2.89310779e+00 | -3.98926826e+00 3.83420910e+00 2.89310779e+00 11 1.98365853e+00 1.46950197e+00 1.63957090e+00 | 1.98365853e+00 1.46950197e+00 1.63957090e+00 12 -6.20619080e-01 -4.20274187e+00 1.54263851e+00 | -6.20619080e-01 -4.20274187e+00 1.54263851e+00 13 7.58694920e-01 -1.16549421e+00 1.11422722e+00 | 7.58694920e-01 -1.16549421e+00 1.11422722e+00 14 1.92736678e+00 1.23989700e-01 1.77050081e+00 | 1.92736678e+00 1.23989700e-01 1.77050081e+00 15 1.48400011e+00 7.20396284e-03 4.79962669e-01 | 1.48400011e+00 7.20396284e-03 4.79962669e-01 ------------------------------------------------------------------------------------------------------------------------ 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 = 8.07003962e-01 3.95873262e-01 -4.38211098e-01 5.04469402e-02 -7.85543992e-01 -6.16746092e-01 -5.88387383e-01 4.75610131e-01 -6.53907709e-01 Translation vector = 3.24958471e-01 -2.03843045e+00 2.36829214e+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) = 1731.26919893 V(Q*r_1,...,Q*r_N) = 1731.26919893 V(r_1,...,r_N) = 1731.26919893 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.56138267e+01 6.70147303e+01 5.08017522e+01 | -5.56138267e+01 6.70147303e+01 5.08017522e+01 1 -5.35004670e+02 -6.97895225e+02 2.70657359e+02 | -5.35004670e+02 -6.97895225e+02 2.70657359e+02 2 3.91262415e+02 8.80628099e+02 -2.82633316e+02 | 3.91262415e+02 8.80628099e+02 -2.82633316e+02 3 3.15622043e+03 -1.87805895e+02 9.13732119e+02 | 3.15622043e+03 -1.87805895e+02 9.13732119e+02 4 -6.71692873e+02 1.10932997e+03 8.54738432e+02 | -6.71692873e+02 1.10932997e+03 8.54738432e+02 5 2.24933568e+02 -1.76043825e+03 -2.41119024e+02 | 2.24933568e+02 -1.76043825e+03 -2.41119024e+02 6 2.91639612e+02 1.37007888e+03 3.76769450e+02 | 2.91639612e+02 1.37007888e+03 3.76769450e+02 7 1.39243756e+03 -8.94108418e+02 -1.25660883e+02 | 1.39243756e+03 -8.94108418e+02 -1.25660883e+02 8 -2.10478843e+02 2.14153829e+02 5.60909983e+01 | -2.10478843e+02 2.14153829e+02 5.60909983e+01 9 5.44194924e+01 -1.09446408e+02 -6.95617765e+02 | 5.44194924e+01 -1.09446408e+02 -6.95617765e+02 10 -3.07492892e+03 2.12832475e+02 -1.05006956e+03 | -3.07492892e+03 2.12832475e+02 -1.05006956e+03 11 1.30136884e-01 -7.51554788e+00 -3.13017313e+01 | 1.30136884e-01 -7.51554788e+00 -3.13017313e+01 12 -1.14365577e+02 -1.50801349e+02 5.81592641e+02 | -1.14365577e+02 -1.50801349e+02 5.81592641e+02 13 -4.50519013e+01 -1.14711364e+02 1.29620887e+01 | -4.50519013e+01 -1.14711364e+02 1.29620887e+01 14 -8.28053748e+02 8.92498389e+01 -6.80920138e+02 | -8.28053748e+02 8.92498389e+01 -6.80920138e+02 15 2.41471409e+01 -2.05653572e+01 -1.00224212e+01 | 2.41471409e+01 -2.05653572e+01 -1.00224212e+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 = 9.04392340e-01 -2.44328003e-01 -3.49826132e-01 -2.11452298e-01 -9.68715353e-01 1.29917248e-01 -3.70624367e-01 -4.35246237e-02 -9.27762462e-01 Translation vector = -1.72467788e+00 2.59413480e+00 -4.06884784e-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) = 2736.30426806 V(Q*r_1,...,Q*r_N) = 2736.30426806 V(r_1,...,r_N) = 2736.30426806 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03198321e+02 1.68587049e+02 2.30907504e+02 | -1.03198321e+02 1.68587049e+02 2.30907504e+02 1 8.65498577e+02 6.55723534e+02 -5.41259194e+02 | 8.65498577e+02 6.55723534e+02 -5.41259194e+02 2 1.83831350e+02 1.03585928e+01 1.19738873e+02 | 1.83831350e+02 1.03585928e+01 1.19738873e+02 3 5.79270071e+02 1.53290909e+02 2.36629580e+02 | 5.79270071e+02 1.53290909e+02 2.36629580e+02 4 -9.74870278e+02 1.04851336e+03 2.73785781e+03 | -9.74870278e+02 1.04851336e+03 2.73785781e+03 5 -3.62045472e+02 -2.63093105e+03 -1.90087520e+03 | -3.62045472e+02 -2.63093105e+03 -1.90087520e+03 6 1.23569928e+03 4.08036376e+02 9.18080427e+02 | 1.23569928e+03 4.08036376e+02 9.18080427e+02 7 2.78968979e+03 -4.15181923e+03 1.55883078e+03 | 2.78968979e+03 -4.15181923e+03 1.55883078e+03 8 -2.33298154e+02 2.77381369e+02 -3.99240031e+01 | -2.33298154e+02 2.77381369e+02 -3.99240031e+01 9 -1.25271680e+02 2.37367954e+02 -1.64384277e+02 | -1.25271680e+02 2.37367954e+02 -1.64384277e+02 10 8.27673718e+01 2.60446133e+02 -1.86295188e+02 | 8.27673718e+01 2.60446133e+02 -1.86295188e+02 11 6.43967822e+02 9.72846044e+02 -1.06873944e+03 | 6.43967822e+02 9.72846044e+02 -1.06873944e+03 12 -1.19519956e+03 5.89224604e+02 2.07314884e+02 | -1.19519956e+03 5.89224604e+02 2.07314884e+02 13 -8.82076054e+01 -5.82550557e+02 -8.28238025e+02 | -8.82076054e+01 -5.82550557e+02 -8.28238025e+02 14 -3.37223454e+03 3.27250888e+03 -4.94010046e+02 | -3.37223454e+03 3.27250888e+03 -4.94010046e+02 15 7.36013495e+01 -6.88983961e+02 -7.85634493e+02 | 7.36013495e+01 -6.88983961e+02 -7.85634493e+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 = -8.84670442e-01 -1.18548768e-01 4.50892890e-01 4.65750533e-01 -2.67975431e-01 8.43365644e-01 2.08482589e-02 9.56104261e-01 2.92284095e-01 Translation vector = 1.60012831e-01 -2.45153059e+00 1.95805977e+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) = 14714.5118466 V(Q*r_1,...,Q*r_N) = 14714.5118466 V(r_1,...,r_N) = 14714.5118466 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.51748653e+02 -2.52546825e+03 -3.18168949e+03 | 8.51748653e+02 -2.52546825e+03 -3.18168949e+03 1 -6.03266920e+03 7.76109344e+00 -3.93055603e+03 | -6.03266920e+03 7.76109344e+00 -3.93055603e+03 2 1.62242242e+00 -7.62463760e+02 -1.20834477e+03 | 1.62242242e+00 -7.62463760e+02 -1.20834477e+03 3 -1.33706460e+04 -9.14366111e+02 -1.18336417e+04 | -1.33706460e+04 -9.14366111e+02 -1.18336417e+04 4 3.80792595e+02 -9.39610586e+02 -1.34823148e+02 | 3.80792595e+02 -9.39610586e+02 -1.34823148e+02 5 7.73262613e+02 -1.08182108e+03 4.05925567e+03 | 7.73262613e+02 -1.08182108e+03 4.05925567e+03 6 -2.51282835e+03 -1.87878114e+03 -2.74906442e+03 | -2.51282835e+03 -1.87878114e+03 -2.74906442e+03 7 -3.56205315e+03 -1.11009653e+03 1.88526943e+03 | -3.56205315e+03 -1.11009653e+03 1.88526943e+03 8 3.11306652e+03 -1.59779596e+03 -5.73206906e+03 | 3.11306652e+03 -1.59779596e+03 -5.73206906e+03 9 -1.22908982e+03 1.45054145e+04 1.19744076e+03 | -1.22908982e+03 1.45054145e+04 1.19744076e+03 10 2.87117829e+03 -1.29275712e+03 -4.93303611e+03 | 2.87117829e+03 -1.29275712e+03 -4.93303611e+03 11 -2.27044072e+03 3.76367747e+03 2.79377462e+03 | -2.27044072e+03 3.76367747e+03 2.79377462e+03 12 8.15381524e+03 -1.15290027e+04 8.14695816e+03 | 8.15381524e+03 -1.15290027e+04 8.14695816e+03 13 -1.12233438e+02 1.57722668e+03 2.61868935e+03 | -1.12233438e+02 1.57722668e+03 2.61868935e+03 14 1.28432808e+04 2.58324355e+03 1.19827039e+04 | 1.28432808e+04 2.58324355e+03 1.19827039e+04 15 1.01193486e+02 1.19483996e+03 1.01913291e+03 | 1.01193486e+02 1.19483996e+03 1.01913291e+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 = 7.21118005e-01 6.19074440e-01 3.11023569e-01 -4.52806862e-01 8.13683732e-02 8.87888019e-01 5.24361296e-01 -7.81105643e-01 3.38997354e-01 Translation vector = 3.02010821e+00 4.84348544e-02 -8.63831515e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -0.0732099076621 V(Q*r_1,...,Q*r_N) = -0.0732099076621 V(r_1,...,r_N) = -0.0732099076621 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07107623e-01 -6.94482304e-02 -2.46928927e-02 | -1.07107623e-01 -6.94482304e-02 -2.46928927e-02 1 1.94209767e-01 -3.23562927e-02 -3.94893283e-02 | 1.94209767e-01 -3.23562927e-02 -3.94893283e-02 2 -2.08064543e-03 -1.91334485e-02 -1.00321632e-02 | -2.08064543e-03 -1.91334485e-02 -1.00321632e-02 3 -3.52912786e-02 2.16631902e-03 3.07011294e-02 | -3.52912786e-02 2.16631902e-03 3.07011294e-02 4 -1.58495618e-01 -4.26199560e-02 -1.37307160e-02 | -1.58495618e-01 -4.26199560e-02 -1.37307160e-02 5 1.58149046e-01 4.26997229e-02 4.52435360e-02 | 1.58149046e-01 4.26997229e-02 4.52435360e-02 6 8.97974571e-04 1.87482208e-02 8.21781909e-03 | 8.97974571e-04 1.87482208e-02 8.21781909e-03 7 1.52996835e-02 1.06974298e-02 -3.87960084e-02 | 1.52996835e-02 1.06974298e-02 -3.87960084e-02 8 -4.92673434e-02 1.07128410e-01 5.16169060e-02 | -4.92673434e-02 1.07128410e-01 5.16169060e-02 9 4.25346603e-03 -1.73521447e-02 -1.04974859e-02 | 4.25346603e-03 -1.73521447e-02 -1.04974859e-02 10 5.58823332e-03 4.20325076e-02 -1.27309251e-02 | 5.58823332e-03 4.20325076e-02 -1.27309251e-02 11 1.08894158e-03 7.30349222e-04 9.76094098e-03 | 1.08894158e-03 7.30349222e-04 9.76094098e-03 12 2.31774990e-03 -1.75768638e-02 1.35598788e-02 | 2.31774990e-03 -1.75768638e-02 1.35598788e-02 13 -2.43552389e-02 1.95171298e-03 -1.50078135e-02 | -2.43552389e-02 1.95171298e-03 -1.50078135e-02 14 -1.48140149e-01 -7.55920278e-02 -3.26680270e-03 | -1.48140149e-01 -7.55920278e-02 -3.26680270e-03 15 1.42933034e-01 4.79242915e-02 9.14392557e-03 | 1.42933034e-01 4.79242915e-02 9.14392557e-03 ------------------------------------------------------------------------------------------------------------------------ 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 = -5.88341158e-01 -8.08563213e-01 -8.95606260e-03 -7.66331947e-01 5.61078290e-01 -3.12932100e-01 2.58050437e-01 -1.77247518e-01 -9.49733273e-01 Translation vector = 2.09489297e+00 -2.10879527e+00 -1.01686300e+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) = -60.7773746512 V(Q*r_1,...,Q*r_N) = -60.7773746512 V(r_1,...,r_N) = -60.7773746512 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.78808005e+00 -1.88494582e+00 -2.04007681e+00 | -2.78808005e+00 -1.88494582e+00 -2.04007681e+00 1 1.74427599e+01 -8.03946917e+01 -3.46728011e+01 | 1.74427599e+01 -8.03946917e+01 -3.46728011e+01 2 -2.46498811e+00 2.57934051e+00 -6.00875563e+00 | -2.46498811e+00 2.57934051e+00 -6.00875563e+00 3 2.35427306e+00 6.90708773e+00 -3.44300123e+00 | 2.35427306e+00 6.90708773e+00 -3.44300123e+00 4 -1.22810127e+00 7.41656648e+01 2.60024536e+01 | -1.22810127e+00 7.41656648e+01 2.60024536e+01 5 -1.09808498e+01 2.52283463e+01 -3.64300853e+01 | -1.09808498e+01 2.52283463e+01 -3.64300853e+01 6 1.85760848e+00 -3.06615814e+01 3.49486501e+01 | 1.85760848e+00 -3.06615814e+01 3.49486501e+01 7 6.55356196e-01 -1.89746268e+00 -4.54515689e+00 | 6.55356196e-01 -1.89746268e+00 -4.54515689e+00 8 1.52971985e+01 8.16195732e+00 1.66121388e+01 | 1.52971985e+01 8.16195732e+00 1.66121388e+01 9 -2.21290254e+01 -2.69088052e+01 -1.76519345e+01 | -2.21290254e+01 -2.69088052e+01 -1.76519345e+01 10 -3.06132004e+00 1.75298705e+00 4.58986402e+00 | -3.06132004e+00 1.75298705e+00 4.58986402e+00 11 7.01747944e-01 4.30153107e+00 2.33752967e+00 | 7.01747944e-01 4.30153107e+00 2.33752967e+00 12 -7.05597812e+00 1.88278107e+01 1.02081379e+01 | -7.05597812e+00 1.88278107e+01 1.02081379e+01 13 -5.16736993e-01 1.32243819e+01 -2.90737497e+01 | -5.16736993e-01 1.32243819e+01 -2.90737497e+01 14 7.25186142e+00 -1.54775826e+01 3.69688055e+01 | 7.25186142e+00 -1.54775826e+01 3.69688055e+01 15 4.66427426e+00 2.07596209e+00 2.19798167e+00 | 4.66427426e+00 2.07596209e+00 2.19798167e+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 = -7.75705241e-01 1.82759410e-01 -6.04053290e-01 5.80120476e-01 -1.70362281e-01 -7.96515491e-01 -2.48478598e-01 -9.68284923e-01 2.61284385e-02 Translation vector = 3.12639358e+00 3.04137506e-01 5.26113292e-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) = 170.128964495 V(Q*r_1,...,Q*r_N) = 170.128964495 V(r_1,...,r_N) = 170.128964495 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.04189806e+00 5.92400118e+00 2.22194123e+01 | 4.04189806e+00 5.92400118e+00 2.22194123e+01 1 3.07553961e+01 9.66033494e+01 4.52257605e+01 | 3.07553961e+01 9.66033494e+01 4.52257605e+01 2 1.81550910e+00 4.76395167e+00 3.14756860e+00 | 1.81550910e+00 4.76395167e+00 3.14756860e+00 3 -1.43571335e+01 1.61353137e+01 5.85138050e+00 | -1.43571335e+01 1.61353137e+01 5.85138050e+00 4 2.63093694e+01 -1.45324595e+00 -1.68474802e+01 | 2.63093694e+01 -1.45324595e+00 -1.68474802e+01 5 2.20843991e+01 -3.65923650e+01 -3.30619987e+01 | 2.20843991e+01 -3.65923650e+01 -3.30619987e+01 6 1.47311126e+02 7.30471107e+01 1.17864055e+02 | 1.47311126e+02 7.30471107e+01 1.17864055e+02 7 -1.49379757e+02 -2.63483617e+01 -1.23895992e+02 | -1.49379757e+02 -2.63483617e+01 -1.23895992e+02 8 1.82289251e+02 1.82064145e+01 1.56044269e+02 | 1.82289251e+02 1.82064145e+01 1.56044269e+02 9 -1.88349360e+02 -4.34360010e+01 -1.45300867e+02 | -1.88349360e+02 -4.34360010e+01 -1.45300867e+02 10 -5.28117330e+01 1.23870047e+01 4.00257596e+01 | -5.28117330e+01 1.23870047e+01 4.00257596e+01 11 -7.05901802e+00 1.62566520e-01 3.59579911e+00 | -7.05901802e+00 1.62566520e-01 3.59579911e+00 12 4.13802235e+01 -1.07165918e+02 -3.96248289e+01 | 4.13802235e+01 -1.07165918e+02 -3.96248289e+01 13 4.50413945e-01 -1.21016062e+02 -5.14262258e+01 | 4.50413945e-01 -1.21016062e+02 -5.14262258e+01 14 -3.21613307e+01 1.06979652e+02 2.99393844e+01 | -3.21613307e+01 1.06979652e+02 2.99393844e+01 15 -1.23192533e+01 1.80258936e+00 -1.37559963e+01 | -1.23192533e+01 1.80258936e+00 -1.37559963e+01 ------------------------------------------------------------------------------------------------------------------------ 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 = -2.47468368e-01 -6.14994912e-01 7.48692637e-01 -7.05966258e-01 6.43698621e-01 2.95404347e-01 -6.63604589e-01 -4.55448507e-01 -5.93460704e-01 Translation vector = 2.29843641e+00 -1.88905366e+00 -1.00909402e+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) = 11458.0721573 V(Q*r_1,...,Q*r_N) = 11458.0721573 V(r_1,...,r_N) = 11458.0721573 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.53171076e+02 -5.99832367e+02 2.08659677e+03 | 3.53171076e+02 -5.99832367e+02 2.08659677e+03 1 3.77019659e+03 8.98839702e+03 -6.63091706e+02 | 3.77019659e+03 8.98839702e+03 -6.63091706e+02 2 -1.90699294e+03 -9.54946530e+03 3.39343629e+03 | -1.90699294e+03 -9.54946530e+03 3.39343629e+03 3 1.07335053e+03 -2.16915812e+03 -2.57201183e+03 | 1.07335053e+03 -2.16915812e+03 -2.57201183e+03 4 -6.85524600e+02 8.99641548e+02 6.11046854e+01 | -6.85524600e+02 8.99641548e+02 6.11046854e+01 5 -2.18935154e+03 2.84976944e+03 1.01806767e+03 | -2.18935154e+03 2.84976944e+03 1.01806767e+03 6 -4.93698848e+03 3.91614120e+02 1.15299310e+03 | -4.93698848e+03 3.91614120e+02 1.15299310e+03 7 -1.48762740e+03 -2.21351279e+02 -2.04978878e+03 | -1.48762740e+03 -2.21351279e+02 -2.04978878e+03 8 1.33061068e+03 -1.72825628e+02 2.41355212e+03 | 1.33061068e+03 -1.72825628e+02 2.41355212e+03 9 7.70537604e+03 -5.85123201e+03 -6.66293298e+03 | 7.70537604e+03 -5.85123201e+03 -6.66293298e+03 10 1.44342984e+03 -2.34830454e+03 7.35575459e+01 | 1.44342984e+03 -2.34830454e+03 7.35575459e+01 11 4.13528702e+02 -3.68626832e+02 -7.35198756e+02 | 4.13528702e+02 -3.68626832e+02 -7.35198756e+02 12 -5.89934118e+03 8.15833842e+03 6.37470065e+03 | -5.89934118e+03 8.15833842e+03 6.37470065e+03 13 1.77010192e+03 6.17181821e+03 -2.63005275e+03 | 1.77010192e+03 6.17181821e+03 -2.63005275e+03 14 -8.25988557e+02 -6.23615589e+03 3.05684745e+03 | -8.25988557e+02 -6.23615589e+03 3.05684745e+03 15 7.20493042e+01 5.73732098e+01 -4.31777948e+03 | 7.20493042e+01 5.73732098e+01 -4.31777948e+03 ------------------------------------------------------------------------------------------------------------------------ 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 = -2.43291570e-01 7.44985135e-01 6.21133126e-01 9.61216706e-01 2.70935642e-01 5.15395073e-02 -1.29890936e-01 6.09582665e-01 -7.82008516e-01 Translation vector = -5.74442526e-01 1.96165430e+00 -2.38569331e+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) = -7.60918351067 V(Q*r_1,...,Q*r_N) = -7.60918351067 V(r_1,...,r_N) = -7.60918351067 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.02306907e-01 4.71102118e-01 -2.17801532e-01 | 5.02306907e-01 4.71102118e-01 -2.17801532e-01 1 5.61901631e-01 -5.87973089e-01 -1.47898599e+00 | 5.61901631e-01 -5.87973089e-01 -1.47898599e+00 2 1.12177955e+00 7.01833516e-01 -1.66404343e-01 | 1.12177955e+00 7.01833516e-01 -1.66404343e-01 3 -9.35075581e-02 -1.33145661e+00 3.26196635e-01 | -9.35075581e-02 -1.33145661e+00 3.26196635e-01 4 -1.31652976e-02 2.01202913e-01 -3.30731955e-01 | -1.31652976e-02 2.01202913e-01 -3.30731955e-01 5 -8.96962608e-01 8.17999601e-01 -1.29021549e+00 | -8.96962608e-01 8.17999601e-01 -1.29021549e+00 6 6.46835626e-01 1.92313585e-01 -8.55712289e-01 | 6.46835626e-01 1.92313585e-01 -8.55712289e-01 7 -2.16408884e-01 -1.86598966e+00 -1.24312002e+00 | -2.16408884e-01 -1.86598966e+00 -1.24312002e+00 8 3.63948863e-01 1.57619065e+00 1.26548776e+00 | 3.63948863e-01 1.57619065e+00 1.26548776e+00 9 -2.10523896e+00 2.32097490e-01 1.08900647e+00 | -2.10523896e+00 2.32097490e-01 1.08900647e+00 10 2.13180465e+00 -9.32531975e-01 8.38390067e-01 | 2.13180465e+00 -9.32531975e-01 8.38390067e-01 11 1.26364287e-02 -2.76856902e-01 3.17883950e-01 | 1.26364287e-02 -2.76856902e-01 3.17883950e-01 12 -1.12716329e+00 9.07795616e-01 -3.73412675e-01 | -1.12716329e+00 9.07795616e-01 -3.73412675e-01 13 -9.23734574e-01 5.34020135e-02 2.04412186e-01 | -9.23734574e-01 5.34020135e-02 2.04412186e-01 14 4.47174813e-01 2.96087750e-01 1.69608114e+00 | 4.47174813e-01 2.96087750e-01 1.69608114e+00 15 -4.12207300e-01 -4.55217013e-01 2.18926088e-01 | -4.12207300e-01 -4.55217013e-01 2.18926088e-01 ------------------------------------------------------------------------------------------------------------------------ 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 = 8.95504495e-01 -4.44999920e-01 -6.83885434e-03 -2.64238460e-03 1.00499294e-02 -9.99946007e-01 4.45044624e-01 8.95474215e-01 7.82389605e-03 Translation vector = -3.01259274e+00 -8.47730582e-01 2.74303182e-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) = 716.779944658 V(Q*r_1,...,Q*r_N) = 716.779944658 V(r_1,...,r_N) = 716.779944658 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.00308084e+00 -5.99390787e+00 9.92605186e+00 | 3.00308084e+00 -5.99390787e+00 9.92605186e+00 1 6.51714594e+01 1.75080358e+02 -4.60653254e+01 | 6.51714594e+01 1.75080358e+02 -4.60653254e+01 2 -4.94780437e+00 2.78502318e+01 -5.57110642e+01 | -4.94780437e+00 2.78502318e+01 -5.57110642e+01 3 1.86690787e+02 -3.61924830e+01 4.93168679e+01 | 1.86690787e+02 -3.61924830e+01 4.93168679e+01 4 -1.06674325e+02 1.53818744e+02 -2.51758642e+02 | -1.06674325e+02 1.53818744e+02 -2.51758642e+02 5 1.93145603e+01 -2.15896883e+02 2.91983313e+02 | 1.93145603e+01 -2.15896883e+02 2.91983313e+02 6 4.17702341e+01 4.34479433e+02 2.76418406e+02 | 4.17702341e+01 4.34479433e+02 2.76418406e+02 7 2.27225505e+01 8.96979724e+01 1.40278722e+02 | 2.27225505e+01 8.96979724e+01 1.40278722e+02 8 -1.32276752e+03 1.88864932e+03 -3.05775705e+03 | -1.32276752e+03 1.88864932e+03 -3.05775705e+03 9 1.24127405e+03 -2.32456023e+03 2.57099574e+03 | 1.24127405e+03 -2.32456023e+03 2.57099574e+03 10 3.13916167e+01 7.68928381e+01 -1.83210361e+02 | 3.13916167e+01 7.68928381e+01 -1.83210361e+02 11 3.72598779e+02 -3.69693754e+02 5.98006937e+01 | 3.72598779e+02 -3.69693754e+02 5.98006937e+01 12 -1.63167504e+02 2.20778410e+01 1.01476743e+02 | -1.63167504e+02 2.20778410e+01 1.01476743e+02 13 1.17652503e+01 -8.33838820e-01 8.62761197e+00 | 1.17652503e+01 -8.33838820e-01 8.62761197e+00 14 -3.96735396e+02 8.15429354e+01 9.24972983e+01 | -3.96735396e+02 8.15429354e+01 9.24972983e+01 15 -1.40982261e+00 3.08142160e+00 -6.81899619e+00 | -1.40982261e+00 3.08142160e+00 -6.81899619e+00 ------------------------------------------------------------------------------------------------------------------------ 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 = 5.02675768e-01 3.14724111e-01 -8.05149555e-01 7.79688446e-01 2.37203720e-01 5.79500063e-01 3.73367112e-01 -9.19066444e-01 -1.26150191e-01 Translation vector = 1.61096098e+00 -2.69633487e+00 -6.47099125e-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) = -114.317816286 V(Q*r_1,...,Q*r_N) = -114.317816286 V(r_1,...,r_N) = -114.317816286 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.90486823e-02 4.83831360e+00 -3.56189197e+00 | 1.90486823e-02 4.83831360e+00 -3.56189197e+00 1 -5.20448720e+00 8.39832335e+00 -4.98943592e+00 | -5.20448720e+00 8.39832335e+00 -4.98943592e+00 2 -2.78712264e+00 4.67326041e+00 -6.53855052e+00 | -2.78712264e+00 4.67326041e+00 -6.53855052e+00 3 -7.31294932e+00 -7.94426517e+00 -1.03889947e+01 | -7.31294932e+00 -7.94426517e+00 -1.03889947e+01 4 -2.59830172e+00 9.31120421e+00 4.21521863e+00 | -2.59830172e+00 9.31120421e+00 4.21521863e+00 5 -2.09509652e+00 2.02179898e+00 1.37262730e+01 | -2.09509652e+00 2.02179898e+00 1.37262730e+01 6 -1.12916616e+01 -1.47303896e+00 2.31126981e+00 | -1.12916616e+01 -1.47303896e+00 2.31126981e+00 7 -1.03285114e+01 -5.90058289e-01 2.77440650e+00 | -1.03285114e+01 -5.90058289e-01 2.77440650e+00 8 7.25486757e+00 2.99380350e-01 -3.88840998e+00 | 7.25486757e+00 2.99380350e-01 -3.88840998e+00 9 1.55986843e+01 2.34119856e+00 -1.72837072e+00 | 1.55986843e+01 2.34119856e+00 -1.72837072e+00 10 4.48529866e+00 8.73866033e-01 -1.72172110e+01 | 4.48529866e+00 8.73866033e-01 -1.72172110e+01 11 5.13143526e+00 -1.12899867e+01 -5.67010070e+00 | 5.13143526e+00 -1.12899867e+01 -5.67010070e+00 12 5.61125273e+00 5.76771366e+00 1.28049684e+01 | 5.61125273e+00 5.76771366e+00 1.28049684e+01 13 4.29028453e+00 -3.08432395e+00 9.13884341e+00 | 4.29028453e+00 -3.08432395e+00 9.13884341e+00 14 3.79916039e-01 -4.71233641e+00 4.46472606e+00 | 3.79916039e-01 -4.71233641e+00 4.46472606e+00 15 -1.15265729e+00 -9.43104966e+00 4.54725973e+00 | -1.15265729e+00 -9.43104966e+00 4.54725973e+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 = 4.57847298e-01 -5.38231799e-01 -7.07589134e-01 5.46433648e-01 -4.57450435e-01 7.01533583e-01 -7.01274640e-01 -7.07845767e-01 8.46655201e-02 Translation vector = 2.01007499e+00 -2.40994911e+00 -1.46110209e-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) = 11180.4444938 V(Q*r_1,...,Q*r_N) = 11180.4444938 V(r_1,...,r_N) = 11180.4444938 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.96469306e+01 -2.91296549e+02 6.46896781e+02 | 8.96469306e+01 -2.91296549e+02 6.46896781e+02 1 4.11362947e+03 -4.67282145e+03 4.56801692e+03 | 4.11362947e+03 -4.67282145e+03 4.56801692e+03 2 2.32748965e+03 2.07444754e+02 1.11035919e+00 | 2.32748965e+03 2.07444754e+02 1.11035919e+00 3 2.30911657e+03 3.77795273e+02 -9.68547575e+02 | 2.30911657e+03 3.77795273e+02 -9.68547575e+02 4 1.09827298e+03 -3.10075205e+03 2.86861564e+03 | 1.09827298e+03 -3.10075205e+03 2.86861564e+03 5 -4.72237123e+03 -1.73018380e+03 -5.40340465e+03 | -4.72237123e+03 -1.73018380e+03 -5.40340465e+03 6 4.90610186e+03 -3.48172827e+02 -2.32254524e+03 | 4.90610186e+03 -3.48172827e+02 -2.32254524e+03 7 5.61987285e+02 -1.10550352e+03 -2.06458221e+03 | 5.61987285e+02 -1.10550352e+03 -2.06458221e+03 8 3.52815846e+03 -3.94783294e+03 7.74969843e+03 | 3.52815846e+03 -3.94783294e+03 7.74969843e+03 9 -6.21891592e+03 6.05568700e+03 -5.18924034e+03 | -6.21891592e+03 6.05568700e+03 -5.18924034e+03 10 3.41613835e+03 4.48975015e+03 1.60632566e+03 | 3.41613835e+03 4.48975015e+03 1.60632566e+03 11 -4.71896748e+00 1.59021282e+03 -3.48900698e+02 | -4.71896748e+00 1.59021282e+03 -3.48900698e+02 12 -5.64124185e+03 -1.13908721e+03 3.16809388e+03 | -5.64124185e+03 -1.13908721e+03 3.16809388e+03 13 -4.81423191e+02 -8.40125605e+01 -3.18426636e+01 | -4.81423191e+02 -8.40125605e+01 -3.18426636e+01 14 -4.15271939e+03 2.60963498e+03 -3.23686354e+03 | -4.15271939e+03 2.60963498e+03 -3.23686354e+03 15 -1.12915099e+03 1.08913794e+03 -1.04283076e+03 | -1.12915099e+03 1.08913794e+03 -1.04283076e+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 = 2.60952121e-01 -2.98637617e-02 -9.64889707e-01 -5.62316616e-01 -8.17144591e-01 -1.26786203e-01 -7.84668092e-01 5.75658643e-01 -2.30028503e-01 Translation vector = -4.60172543e-01 2.10236902e+00 2.28864374e+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) = 44.5416416488 V(Q*r_1,...,Q*r_N) = 44.5416416488 V(r_1,...,r_N) = 44.5416416488 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.75930575e+01 7.92818027e+01 1.47754997e+01 | 2.75930575e+01 7.92818027e+01 1.47754997e+01 1 -4.58491631e+01 -7.53469421e+01 -3.02333967e+01 | -4.58491631e+01 -7.53469421e+01 -3.02333967e+01 2 5.73466194e+01 6.95526441e+01 -2.47065607e+00 | 5.73466194e+01 6.95526441e+01 -2.47065607e+00 3 -2.12671824e+01 -6.89492456e+01 -2.64150585e+01 | -2.12671824e+01 -6.89492456e+01 -2.64150585e+01 4 1.40907574e+01 4.44490099e+00 2.88270601e+01 | 1.40907574e+01 4.44490099e+00 2.88270601e+01 5 2.76451054e+01 -3.39069873e+01 1.63403332e+01 | 2.76451054e+01 -3.39069873e+01 1.63403332e+01 6 2.71313838e+01 5.02334991e+01 2.06382182e+01 | 2.71313838e+01 5.02334991e+01 2.06382182e+01 7 -2.31697137e+01 -5.20223539e+01 -2.12305047e+01 | -2.31697137e+01 -5.20223539e+01 -2.12305047e+01 8 6.48707864e+00 1.14785060e+01 4.27821615e+00 | 6.48707864e+00 1.14785060e+01 4.27821615e+00 9 -1.38655879e+01 -1.60618123e+01 4.65297734e-01 | -1.38655879e+01 -1.60618123e+01 4.65297734e-01 10 -8.36444707e-01 1.00214305e+01 -7.01155219e+00 | -8.36444707e-01 1.00214305e+01 -7.01155219e+00 11 -1.32378666e+01 6.78701894e+00 -4.04140770e+01 | -1.32378666e+01 6.78701894e+00 -4.04140770e+01 12 -3.97228616e+01 2.98900390e+01 1.83497725e+01 | -3.97228616e+01 2.98900390e+01 1.83497725e+01 13 -8.76145196e+01 -2.82015549e+01 8.35174722e+01 | -8.76145196e+01 -2.82015549e+01 8.35174722e+01 14 1.01718546e+02 6.93732927e+01 -4.37143241e+01 | 1.01718546e+02 6.93732927e+01 -4.37143241e+01 15 -1.64492086e+01 -5.65742379e+01 -1.57023005e+01 | -1.64492086e+01 -5.65742379e+01 -1.57023005e+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 = 1.52267800e-01 -6.13360822e-01 7.74985819e-01 5.93277472e-01 -5.70416033e-01 -5.68020590e-01 7.90465912e-01 5.46272873e-01 2.77037163e-01 Translation vector = -2.68363019e+00 -1.63114523e+00 -8.42534323e-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) = 8.67874858551 V(Q*r_1,...,Q*r_N) = 8.67874858551 V(r_1,...,r_N) = 8.67874858551 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.71926217e-01 3.16848156e+00 -7.14640135e+00 | -4.71926217e-01 3.16848156e+00 -7.14640135e+00 1 -1.07472038e+01 1.63189630e+00 1.74809755e+01 | -1.07472038e+01 1.63189630e+00 1.74809755e+01 2 -4.02345190e+00 6.47655847e+00 -2.21281160e+01 | -4.02345190e+00 6.47655847e+00 -2.21281160e+01 3 -2.90757708e+01 8.61476880e+00 4.92710079e+01 | -2.90757708e+01 8.61476880e+00 4.92710079e+01 4 1.08689486e+00 1.29318465e+00 -1.29944825e+00 | 1.08689486e+00 1.29318465e+00 -1.29944825e+00 5 -4.71659855e+01 -1.03954756e+01 3.08575140e+00 | -4.71659855e+01 -1.03954756e+01 3.08575140e+00 6 -2.36093912e+01 1.60976417e+01 -3.96793993e+01 | -2.36093912e+01 1.60976417e+01 -3.96793993e+01 7 -8.79037524e+01 4.99762492e+01 1.08757703e+02 | -8.79037524e+01 4.99762492e+01 1.08757703e+02 8 -7.95674044e-01 2.57119162e+01 -7.09744830e+01 | -7.95674044e-01 2.57119162e+01 -7.09744830e+01 9 1.57969200e+01 -3.07295883e+01 6.24617997e+01 | 1.57969200e+01 -3.07295883e+01 6.24617997e+01 10 1.74307006e+01 1.90980688e+00 -1.08052272e+02 | 1.74307006e+01 1.90980688e+00 -1.08052272e+02 11 1.80590332e+01 -2.19008489e+01 8.13537932e+01 | 1.80590332e+01 -2.19008489e+01 8.13537932e+01 12 1.21922294e+01 -2.38796204e+00 -2.99055099e+01 | 1.21922294e+01 -2.38796204e+00 -2.99055099e+01 13 5.54791326e+00 -4.70764958e+00 1.28205010e+01 | 5.54791326e+00 -4.70764958e+00 1.28205010e+01 14 1.26384605e+02 -2.73181124e+01 -1.06462496e+02 | 1.26384605e+02 -2.73181124e+01 -1.06462496e+02 15 7.29485947e+00 -1.74408668e+01 5.04165933e+01 | 7.29485947e+00 -1.74408668e+01 5.04165933e+01 ------------------------------------------------------------------------------------------------------------------------ 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 = 9.55337630e-01 -2.33511466e-01 -1.81114352e-01 -1.20123175e-01 -8.66808232e-01 4.83956519e-01 -2.70000808e-01 -4.40585843e-01 -8.56144660e-01 Translation vector = 9.95896298e-01 1.19689384e+00 2.72859673e+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) = 16065.1501398 V(Q*r_1,...,Q*r_N) = 16065.1501398 V(r_1,...,r_N) = 16065.1501398 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.19928422e+02 1.12078674e+02 5.74558768e+02 | -2.19928422e+02 1.12078674e+02 5.74558768e+02 1 1.86709401e+03 4.32917973e+02 6.12566923e+03 | 1.86709401e+03 4.32917973e+02 6.12566923e+03 2 2.20487409e+02 4.68002424e+02 2.05854233e+03 | 2.20487409e+02 4.68002424e+02 2.05854233e+03 3 1.02325872e+04 9.37817338e+03 -5.93569578e+03 | 1.02325872e+04 9.37817338e+03 -5.93569578e+03 4 -2.74854231e+03 8.57981706e+02 7.66823883e+03 | -2.74854231e+03 8.57981706e+02 7.66823883e+03 5 -4.43359611e+02 -4.68561887e+03 -6.32836885e+03 | -4.43359611e+02 -4.68561887e+03 -6.32836885e+03 6 -5.55223045e+03 -1.16365982e+04 8.52454211e+03 | -5.55223045e+03 -1.16365982e+04 8.52454211e+03 7 6.26303895e+03 -1.10806391e+04 1.04579251e+03 | 6.26303895e+03 -1.10806391e+04 1.04579251e+03 8 -1.90550434e+03 2.32425034e+03 4.25798873e+03 | -1.90550434e+03 2.32425034e+03 4.25798873e+03 9 5.53168381e+02 -5.57949193e+02 -4.97042201e+03 | 5.53168381e+02 -5.57949193e+02 -4.97042201e+03 10 1.62570553e+03 4.52814977e+03 4.35430699e+02 | 1.62570553e+03 4.52814977e+03 4.35430699e+02 11 1.11784961e+03 5.15914127e+02 -2.02875034e+03 | 1.11784961e+03 5.15914127e+02 -2.02875034e+03 12 -6.34392534e+03 -3.93686563e+02 -2.50206599e+03 | -6.34392534e+03 -3.93686563e+02 -2.50206599e+03 13 -3.70649646e+03 -5.22884114e+02 -3.27975838e+03 | -3.70649646e+03 -5.22884114e+02 -3.27975838e+03 14 -1.88503367e+03 9.76059520e+03 -1.00093674e+03 | -1.88503367e+03 9.76059520e+03 -1.00093674e+03 15 9.25089455e+02 4.99312431e+02 -4.64476511e+03 | 9.25089455e+02 4.99312431e+02 -4.64476511e+03 ------------------------------------------------------------------------------------------------------------------------ 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 = -4.30152574e-01 8.78855785e-01 -2.06352302e-01 -7.89039767e-01 -2.54955261e-01 5.58940122e-01 4.38617155e-01 4.03249704e-01 8.03121826e-01 Translation vector = -9.35989385e-01 2.10440446e+00 2.13658844e+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) = 68.2541350372 V(Q*r_1,...,Q*r_N) = 68.2541350372 V(r_1,...,r_N) = 68.2541350372 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73520002e+01 1.31014101e+01 -8.36617305e+01 | -2.73520002e+01 1.31014101e+01 -8.36617305e+01 1 3.06740486e+01 -5.17414248e+01 6.78273250e+01 | 3.06740486e+01 -5.17414248e+01 6.78273250e+01 2 -1.04341189e+01 1.63952774e+01 -3.86166284e+01 | -1.04341189e+01 1.63952774e+01 -3.86166284e+01 3 -1.03274959e+01 -1.46671386e+01 5.73298095e+01 | -1.03274959e+01 -1.46671386e+01 5.73298095e+01 4 -3.37829846e+00 -5.70672601e-02 2.84101736e+00 | -3.37829846e+00 -5.70672601e-02 2.84101736e+00 5 1.35808373e+01 -3.50468438e+01 -4.66453845e+01 | 1.35808373e+01 -3.50468438e+01 -4.66453845e+01 6 2.39145415e+01 7.04086505e+00 -1.35782657e+01 | 2.39145415e+01 7.04086505e+00 -1.35782657e+01 7 -1.10065264e+00 3.21210516e+00 -2.61416743e+00 | -1.10065264e+00 3.21210516e+00 -2.61416743e+00 8 -2.32174894e+01 4.40029304e+01 -5.07140606e+01 | -2.32174894e+01 4.40029304e+01 -5.07140606e+01 9 -1.69096611e+02 2.31249641e+02 7.70809294e+01 | -1.69096611e+02 2.31249641e+02 7.70809294e+01 10 1.73851705e-01 4.25045383e+00 -1.08900139e+01 | 1.73851705e-01 4.25045383e+00 -1.08900139e+01 11 -3.11525873e+02 -6.29759676e+01 2.08720789e+02 | -3.11525873e+02 -6.29759676e+01 2.08720789e+02 12 1.18478158e+02 2.31607655e+01 -6.06768115e+01 | 1.18478158e+02 2.31607655e+01 -6.06768115e+01 13 6.27282303e+01 5.71051635e+01 8.56932024e+01 | 6.27282303e+01 5.71051635e+01 8.56932024e+01 14 3.08394516e+02 -2.38556917e+02 -1.91721843e+02 | 3.08394516e+02 -2.38556917e+02 -1.91721843e+02 15 -1.51164315e+00 3.52674699e+00 -3.74167533e-01 | -1.51164315e+00 3.52674699e+00 -3.74167533e-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 = -4.45855418e-01 -8.94676477e-01 -2.76938387e-02 3.24547588e-01 -1.90414946e-01 9.26504728e-01 -8.34195307e-01 4.04099184e-01 3.75262628e-01 Translation vector = 9.60336470e-01 1.08093377e+00 -2.78907520e+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) = 14100.6881582 V(Q*r_1,...,Q*r_N) = 14100.6881582 V(r_1,...,r_N) = 14100.6881582 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.46533014e+03 -2.32124867e+03 4.26885614e+02 | 2.46533014e+03 -2.32124867e+03 4.26885614e+02 1 1.74694444e+04 -1.09126181e+04 3.12558462e+00 | 1.74694444e+04 -1.09126181e+04 3.12558462e+00 2 8.97786220e+02 -8.76521968e+02 -2.69462448e+03 | 8.97786220e+02 -8.76521968e+02 -2.69462448e+03 3 5.91543554e+02 7.71191754e+03 -9.03623697e+03 | 5.91543554e+02 7.71191754e+03 -9.03623697e+03 4 -4.66636856e+02 -1.66399806e+03 6.66590109e+02 | -4.66636856e+02 -1.66399806e+03 6.66590109e+02 5 -1.77070166e+03 -1.77296090e+03 1.22102636e+03 | -1.77070166e+03 -1.77296090e+03 1.22102636e+03 6 -8.14721994e+02 -1.18972861e+04 3.29003704e+03 | -8.14721994e+02 -1.18972861e+04 3.29003704e+03 7 -3.90669672e+03 1.05931992e+03 -4.42824099e+02 | -3.90669672e+03 1.05931992e+03 -4.42824099e+02 8 1.37112728e+03 1.13248613e+03 8.89132403e+02 | 1.37112728e+03 1.13248613e+03 8.89132403e+02 9 -1.45101484e+02 2.05121668e+03 3.51764634e+03 | -1.45101484e+02 2.05121668e+03 3.51764634e+03 10 4.61443495e+03 4.57698658e+01 -3.03661576e+03 | 4.61443495e+03 4.57698658e+01 -3.03661576e+03 11 -1.45538751e+03 1.82185024e+03 -3.91457708e+02 | -1.45538751e+03 1.82185024e+03 -3.91457708e+02 12 1.00345241e+03 -1.31854786e+02 3.92161320e+03 | 1.00345241e+03 -1.31854786e+02 3.92161320e+03 13 -1.01133764e+03 1.08296902e+03 5.17919826e+02 | -1.01133764e+03 1.08296902e+03 5.17919826e+02 14 -1.77337481e+04 1.35055669e+04 1.14522702e+03 | -1.77337481e+04 1.35055669e+04 1.14522702e+03 15 -1.10878698e+03 1.16539239e+03 2.55551118e+00 | -1.10878698e+03 1.16539239e+03 2.55551118e+00 ------------------------------------------------------------------------------------------------------------------------ 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 = 1.23589787e-01 -7.77055926e-01 -6.17178785e-01 1.71852041e-01 6.29309548e-01 -7.57915806e-01 9.77339470e-01 -1.23927809e-02 2.11314880e-01 Translation vector = -1.70555719e+00 1.18628881e+00 -2.35656485e+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) = 53.7880479691 V(Q*r_1,...,Q*r_N) = 53.7880479691 V(r_1,...,r_N) = 53.7880479691 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.61120362e+01 -1.13271792e+01 1.19676765e+00 | 1.61120362e+01 -1.13271792e+01 1.19676765e+00 1 2.89908748e+01 -6.00867115e+01 9.86319123e+01 | 2.89908748e+01 -6.00867115e+01 9.86319123e+01 2 7.10042429e+00 -1.75655786e+00 -1.19393434e+01 | 7.10042429e+00 -1.75655786e+00 -1.19393434e+01 3 7.87329155e+02 1.89417670e+02 3.91114177e+02 | 7.87329155e+02 1.89417670e+02 3.91114177e+02 4 -2.70985208e+01 7.36935378e+01 -8.30935660e+01 | -2.70985208e+01 7.36935378e+01 -8.30935660e+01 5 3.20492934e+00 1.61280142e+00 8.56968241e+00 | 3.20492934e+00 1.61280142e+00 8.56968241e+00 6 -3.11358663e+00 8.09401525e+00 -1.28550400e+01 | -3.11358663e+00 8.09401525e+00 -1.28550400e+01 7 1.72132544e+00 -3.25113217e+00 -3.88272587e+00 | 1.72132544e+00 -3.25113217e+00 -3.88272587e+00 8 -2.68408090e+00 2.61238450e+00 2.92143250e+00 | -2.68408090e+00 2.61238450e+00 2.92143250e+00 9 -1.77887332e+01 -5.96275536e+01 -2.82186473e+01 | -1.77887332e+01 -5.96275536e+01 -2.82186473e+01 10 1.02644834e+02 -6.40686827e+00 -8.67842845e+01 | 1.02644834e+02 -6.40686827e+00 -8.67842845e+01 11 -9.21828351e+01 2.06009358e+01 8.39193360e+01 | -9.21828351e+01 2.06009358e+01 8.39193360e+01 12 1.21172396e+02 -4.67494445e+01 -1.71856703e+02 | 1.21172396e+02 -4.67494445e+01 -1.71856703e+02 13 -1.56298619e+02 3.69443904e+01 1.55073873e+02 | -1.56298619e+02 3.69443904e+01 1.55073873e+02 14 -7.76994062e+02 -1.44055266e+02 -3.35934405e+02 | -7.76994062e+02 -1.44055266e+02 -3.35934405e+02 15 7.88446239e+00 2.84977628e-01 -6.86246616e+00 | 7.88446239e+00 2.84977628e-01 -6.86246616e+00 ------------------------------------------------------------------------------------------------------------------------ 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 = -8.56821963e-01 4.61568999e-01 2.29804664e-01 -3.22600462e-01 -8.27575582e-01 4.59399171e-01 4.02225144e-01 3.19488209e-01 8.57987306e-01 Translation vector = 1.86523957e+00 -1.39531263e+00 2.10798207e+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) = 3243.35093739 V(Q*r_1,...,Q*r_N) = 3243.35093739 V(r_1,...,r_N) = 3243.35093739 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.34587573e+01 6.48094409e+01 -2.43839679e+02 | 1.34587573e+01 6.48094409e+01 -2.43839679e+02 1 -5.93516108e+02 -1.15055886e+03 -1.43173219e+02 | -5.93516108e+02 -1.15055886e+03 -1.43173219e+02 2 -5.28501572e+01 2.65505069e+01 -6.17595913e+01 | -5.28501572e+01 2.65505069e+01 -6.17595913e+01 3 -5.43382259e+02 1.46648631e+02 -2.53939071e+01 | -5.43382259e+02 1.46648631e+02 -2.53939071e+01 4 6.39695659e+01 5.74678292e+01 -5.87383591e+02 | 6.39695659e+01 5.74678292e+01 -5.87383591e+02 5 -2.71387721e+02 -2.04174122e+03 1.51663881e+02 | -2.71387721e+02 -2.04174122e+03 1.51663881e+02 6 3.69168686e+01 -1.03778008e+02 -3.50409717e+02 | 3.69168686e+01 -1.03778008e+02 -3.50409717e+02 7 -2.66867495e+03 -7.07346874e+03 -7.08129301e+02 | -2.66867495e+03 -7.07346874e+03 -7.08129301e+02 8 6.07542467e+02 1.32171160e+03 -1.98076434e+02 | 6.07542467e+02 1.32171160e+03 -1.98076434e+02 9 5.21960918e+02 1.31993377e+02 3.87558424e+02 | 5.21960918e+02 1.31993377e+02 3.87558424e+02 10 -5.56047662e+02 1.03400102e+03 -2.47366136e+03 | -5.56047662e+02 1.03400102e+03 -2.47366136e+03 11 -1.66642078e+02 -1.07636520e+03 2.62525919e+03 | -1.66642078e+02 -1.07636520e+03 2.62525919e+03 12 8.90062572e+02 1.72578045e+03 -1.33547424e+02 | 8.90062572e+02 1.72578045e+03 -1.33547424e+02 13 5.03542914e+02 8.83802848e+01 5.65555756e+02 | 5.03542914e+02 8.83802848e+01 5.65555756e+02 14 2.28168743e+03 7.03251498e+03 5.37513065e+02 | 2.28168743e+03 7.03251498e+03 5.37513065e+02 15 -6.66405525e+01 -1.83946095e+02 6.57823901e+02 | -6.66405525e+01 -1.83946095e+02 6.57823901e+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 = -3.50938928e-01 -4.70829153e-01 8.09420643e-01 -7.85100696e-01 -3.23165627e-01 -5.28375695e-01 5.10351611e-01 -8.20904310e-01 -2.56236897e-01 Translation vector = 2.68815730e+00 1.61356369e+00 1.99566886e-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) = 82390.1382737 V(Q*r_1,...,Q*r_N) = 82390.1382737 V(r_1,...,r_N) = 82390.1382737 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32354118e+03 5.65784268e+04 3.47978270e+04 | -2.32354118e+03 5.65784268e+04 3.47978270e+04 1 6.99681303e+04 -1.13372404e+05 5.24145816e+04 | 6.99681303e+04 -1.13372404e+05 5.24145816e+04 2 -3.01946195e+03 4.42576238e+03 5.32468714e+03 | -3.01946195e+03 4.42576238e+03 5.32468714e+03 3 -1.11192183e+05 -3.69809646e+04 -2.39170603e+03 | -1.11192183e+05 -3.69809646e+04 -2.39170603e+03 4 -7.44957470e+04 6.64910742e+04 -7.40759393e+04 | -7.44957470e+04 6.64910742e+04 -7.40759393e+04 5 1.30421456e+03 8.97466706e+02 -1.22068057e+04 | 1.30421456e+03 8.97466706e+02 -1.22068057e+04 6 -8.71982769e+03 2.67821438e+04 1.79371936e+04 | -8.71982769e+03 2.67821438e+04 1.79371936e+04 7 -1.58020164e+04 -3.02015529e+04 -1.04328221e+04 | -1.58020164e+04 -3.02015529e+04 -1.04328221e+04 8 2.82712711e+03 1.64033902e+04 5.65354216e+03 | 2.82712711e+03 1.64033902e+04 5.65354216e+03 9 5.94913986e+02 -1.66097525e+04 -5.05592729e+03 | 5.94913986e+02 -1.66097525e+04 -5.05592729e+03 10 1.11198563e+05 3.39093633e+04 1.13726579e+04 | 1.11198563e+05 3.39093633e+04 1.13726579e+04 11 5.62406115e+03 -1.00301828e+04 4.51501822e+03 | 5.62406115e+03 -1.00301828e+04 4.51501822e+03 12 8.58616321e+03 -3.73248835e+02 -1.67668079e+04 | 8.58616321e+03 -3.73248835e+02 -1.67668079e+04 13 2.68233898e+03 -1.00957910e+03 -5.27497672e+03 | 2.68233898e+03 -1.00957910e+03 -5.27497672e+03 14 1.15190306e+04 1.01617459e+04 -3.08728356e+03 | 1.15190306e+04 1.01617459e+04 -3.08728356e+03 15 1.24823360e+03 -7.07168848e+03 -2.72323902e+03 | 1.24823360e+03 -7.07168848e+03 -2.72323902e+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 = 8.33850841e-01 3.24084756e-01 4.46835368e-01 -3.33758309e-01 -3.48744558e-01 8.75775441e-01 4.39656873e-01 -8.79401105e-01 -1.82634963e-01 Translation vector = 1.29074208e+00 1.81781687e+00 2.21339810e+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) = 19076.5500495 V(Q*r_1,...,Q*r_N) = 19076.5500495 V(r_1,...,r_N) = 19076.5500495 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.19191100e+03 -6.91741184e+01 1.84235913e+03 | -4.19191100e+03 -6.91741184e+01 1.84235913e+03 1 9.03077674e+02 -4.92363340e+03 -3.81160464e+03 | 9.03077674e+02 -4.92363340e+03 -3.81160464e+03 2 -5.02647656e+02 -1.19289343e+03 1.69647348e+03 | -5.02647656e+02 -1.19289343e+03 1.69647348e+03 3 2.64165783e+03 -1.63654018e+03 2.47294911e+03 | 2.64165783e+03 -1.63654018e+03 2.47294911e+03 4 -3.82064980e+03 -1.56029789e+03 -6.07407568e+02 | -3.82064980e+03 -1.56029789e+03 -6.07407568e+02 5 2.08981685e+03 -8.05494284e+02 -1.91391825e+03 | 2.08981685e+03 -8.05494284e+02 -1.91391825e+03 6 -1.11279633e+04 -4.81496461e+03 3.58376278e+03 | -1.11279633e+04 -4.81496461e+03 3.58376278e+03 7 1.08566032e+04 2.47131563e+03 -5.20923984e+03 | 1.08566032e+04 2.47131563e+03 -5.20923984e+03 8 -8.64989958e+03 3.23874748e+03 2.08393131e+03 | -8.64989958e+03 3.23874748e+03 2.08393131e+03 9 1.75625576e+03 1.87867014e+04 -9.81171619e+03 | 1.75625576e+03 1.87867014e+04 -9.81171619e+03 10 1.44363797e+02 -2.83710005e+03 1.69494251e+04 | 1.44363797e+02 -2.83710005e+03 1.69494251e+04 11 7.00813014e+03 3.21620457e+03 4.17850638e+03 | 7.00813014e+03 3.21620457e+03 4.17850638e+03 12 -2.06708152e+03 1.08821938e+03 -1.98893325e+03 | -2.06708152e+03 1.08821938e+03 -1.98893325e+03 13 1.00866418e+03 2.10098145e+03 -6.85203129e+03 | 1.00866418e+03 2.10098145e+03 -6.85203129e+03 14 2.95685296e+03 -1.30428376e+04 -2.37154849e+03 | 2.95685296e+03 -1.30428376e+04 -2.37154849e+03 15 9.94730449e+02 -1.92342981e+01 -2.41007729e+02 | 9.94730449e+02 -1.92342981e+01 -2.41007729e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = -4.12628774e-01 -4.35413159e-01 8.00095542e-01 8.72389032e-01 -4.41596370e-01 2.09594902e-01 2.62058909e-01 7.84479463e-01 5.62065033e-01 Translation vector = 4.48527777e-01 -8.75844744e-01 -2.98350854e+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) = 1873.03316653 V(Q*r_1,...,Q*r_N) = 1873.03316653 V(r_1,...,r_N) = 1873.03316653 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06051484e+01 -1.40890153e+01 -3.17768522e+01 | -1.06051484e+01 -1.40890153e+01 -3.17768522e+01 1 -2.07085162e+03 -4.10760349e+03 2.28528654e+02 | -2.07085162e+03 -4.10760349e+03 2.28528654e+02 2 -6.20238711e+01 3.71395933e+01 -1.81613030e+02 | -6.20238711e+01 3.71395933e+01 -1.81613030e+02 3 2.12536391e+03 5.02612458e+03 -4.85822402e+02 | 2.12536391e+03 5.02612458e+03 -4.85822402e+02 4 1.74073424e+01 -2.00867269e+02 -5.23438499e+02 | 1.74073424e+01 -2.00867269e+02 -5.23438499e+02 5 -4.33698378e+02 2.22282087e+02 5.88168484e+02 | -4.33698378e+02 2.22282087e+02 5.88168484e+02 6 -2.96777828e+03 -4.17323644e+03 -5.05213631e+02 | -2.96777828e+03 -4.17323644e+03 -5.05213631e+02 7 -9.50874526e+01 6.08298431e+01 2.56124451e+02 | -9.50874526e+01 6.08298431e+01 2.56124451e+02 8 1.72532886e+02 -1.60876950e+02 -2.07845951e+02 | 1.72532886e+02 -1.60876950e+02 -2.07845951e+02 9 2.57233203e+02 -1.57176037e+01 3.86510692e+02 | 2.57233203e+02 -1.57176037e+01 3.86510692e+02 10 2.05576901e+03 4.05207103e+03 -7.69256042e+02 | 2.05576901e+03 4.05207103e+03 -7.69256042e+02 11 9.00426708e+01 1.05393584e+02 -9.04810991e+01 | 9.00426708e+01 1.05393584e+02 -9.04810991e+01 12 4.05035161e+02 -1.19511741e+02 -1.06944932e+02 | 4.05035161e+02 -1.19511741e+02 -1.06944932e+02 13 1.96974040e-01 3.35025685e+01 6.28264815e+01 | 1.96974040e-01 3.35025685e+01 6.28264815e+01 14 5.69347344e+02 -7.05236921e+02 1.25547075e+03 | 5.69347344e+02 -7.05236921e+02 1.25547075e+03 15 -5.28837528e+01 -4.02038570e+01 1.24762929e+02 | -5.28837528e+01 -4.02038570e+01 1.24762929e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = 9.44878508e-01 -2.74825036e-01 1.77976975e-01 2.84622095e-01 4.20731332e-01 -8.61379945e-01 1.61848285e-01 8.64555577e-01 4.75761271e-01 Translation vector = -1.99739121e+00 1.25256321e+00 -2.07632323e+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) = 787.869567974 V(Q*r_1,...,Q*r_N) = 787.869567974 V(r_1,...,r_N) = 787.869567974 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05889044e+02 -1.99076742e+00 -1.57376383e+02 | -1.05889044e+02 -1.99076742e+00 -1.57376383e+02 1 -3.95326433e+02 6.11769154e+01 1.68765613e+02 | -3.95326433e+02 6.11769154e+01 1.68765613e+02 2 2.03787879e+02 1.52526015e+02 -2.70462019e+02 | 2.03787879e+02 1.52526015e+02 -2.70462019e+02 3 3.88781457e+02 -7.82611054e+01 -1.52176158e+02 | 3.88781457e+02 -7.82611054e+01 -1.52176158e+02 4 -6.82054586e+01 5.41058801e+01 5.51334542e+01 | -6.82054586e+01 5.41058801e+01 5.51334542e+01 5 -3.51593692e+02 7.51646096e+00 5.70015875e+01 | -3.51593692e+02 7.51646096e+00 5.70015875e+01 6 -2.92063877e+02 2.63052932e+02 -1.66932933e+02 | -2.92063877e+02 2.63052932e+02 -1.66932933e+02 7 4.45245936e+02 5.79120495e+02 4.06349551e+02 | 4.45245936e+02 5.79120495e+02 4.06349551e+02 8 -7.14991720e+01 -9.59698985e+01 -6.95198114e+01 | -7.14991720e+01 -9.59698985e+01 -6.95198114e+01 9 -6.50873863e+02 -7.62419944e+02 8.54586266e+02 | -6.50873863e+02 -7.62419944e+02 8.54586266e+02 10 9.19740476e+02 4.50198034e+02 -9.63704660e+02 | 9.19740476e+02 4.50198034e+02 -9.63704660e+02 11 1.54871363e+02 -6.13229378e+01 7.90943682e+01 | 1.54871363e+02 -6.13229378e+01 7.90943682e+01 12 -5.83873637e+02 8.73286644e+01 -1.13438688e+03 | -5.83873637e+02 8.73286644e+01 -1.13438688e+03 13 5.80130196e+02 -1.06170058e+02 1.12940418e+03 | 5.80130196e+02 -1.06170058e+02 1.12940418e+03 14 -2.14861557e+02 -5.11316034e+02 5.80057593e+01 | -2.14861557e+02 -5.11316034e+02 5.80057593e+01 15 4.16294273e+01 -3.75746520e+01 1.06218072e+02 | 4.16294273e+01 -3.75746520e+01 1.06218072e+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 = -4.27523512e-01 1.36306090e-01 8.93669009e-01 -3.66763088e-01 -9.29705470e-01 -3.36537645e-02 8.26261753e-01 -3.42152581e-01 4.47462990e-01 Translation vector = 1.64139963e+00 7.68923553e-01 -2.56596341e+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) = -71.3169926055 V(Q*r_1,...,Q*r_N) = -71.3169926055 V(r_1,...,r_N) = -71.3169926055 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.24409222e+00 -5.26395969e+00 2.91163407e+00 | 2.24409222e+00 -5.26395969e+00 2.91163407e+00 1 -2.32270563e+00 -1.86919275e+00 2.83351516e+00 | -2.32270563e+00 -1.86919275e+00 2.83351516e+00 2 4.68816268e+00 -3.15209328e+00 -2.75818939e-01 | 4.68816268e+00 -3.15209328e+00 -2.75818939e-01 3 6.13270294e+00 1.88211997e+00 -3.28927084e+00 | 6.13270294e+00 1.88211997e+00 -3.28927084e+00 4 2.57342727e+00 -4.84511925e-02 6.38050063e+00 | 2.57342727e+00 -4.84511925e-02 6.38050063e+00 5 -2.21754802e-01 4.67582383e+00 5.80316699e+00 | -2.21754802e-01 4.67582383e+00 5.80316699e+00 6 -9.39160648e+00 3.14167752e+01 -1.72677898e+01 | -9.39160648e+00 3.14167752e+01 -1.72677898e+01 7 1.79238425e+01 -2.43469034e+01 1.55322820e+01 | 1.79238425e+01 -2.43469034e+01 1.55322820e+01 8 -4.57734410e+00 5.17187451e+00 2.48583520e+00 | -4.57734410e+00 5.17187451e+00 2.48583520e+00 9 5.47634152e-01 2.11687122e+00 1.81485267e+01 | 5.47634152e-01 2.11687122e+00 1.81485267e+01 10 9.23941968e-02 -5.99788402e+00 -3.71625734e+00 | 9.23941968e-02 -5.99788402e+00 -3.71625734e+00 11 7.94955886e-01 1.07231823e+01 2.44695395e+01 | 7.94955886e-01 1.07231823e+01 2.44695395e+01 12 -4.40007184e+00 -1.55694947e+01 -1.96192570e+01 | -4.40007184e+00 -1.55694947e+01 -1.96192570e+01 13 -5.36728007e+00 3.93763026e+00 1.54836922e+00 | -5.36728007e+00 3.93763026e+00 1.54836922e+00 14 -6.86686912e+00 -7.13326507e+00 -3.45020275e+01 | -6.86686912e+00 -7.13326507e+00 -3.45020275e+01 15 -1.84957985e+00 3.45696685e+00 -1.44294799e+00 | -1.84957985e+00 3.45696685e+00 -1.44294799e+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 = -6.91033085e-01 7.05424324e-01 1.57638190e-01 4.54132782e-01 2.54039960e-01 8.53947958e-01 5.62349261e-01 6.61694961e-01 -4.95906328e-01 Translation vector = 1.81428979e+00 -1.54689662e+00 -2.04574382e+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) = 141.861210521 V(Q*r_1,...,Q*r_N) = 141.861210521 V(r_1,...,r_N) = 141.861210521 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.42836555e+00 -9.23649807e+00 -1.72398838e+01 | -9.42836555e+00 -9.23649807e+00 -1.72398838e+01 1 -9.20883064e+01 3.14439775e+01 -6.32548408e+01 | -9.20883064e+01 3.14439775e+01 -6.32548408e+01 2 -7.81158390e+01 -5.83604395e+01 -2.15117589e+01 | -7.81158390e+01 -5.83604395e+01 -2.15117589e+01 3 -1.11123947e+02 1.07009479e+02 -3.91705508e+01 | -1.11123947e+02 1.07009479e+02 -3.91705508e+01 4 7.33736452e+01 -8.22127363e+01 4.57189321e+01 | 7.33736452e+01 -8.22127363e+01 4.57189321e+01 5 -2.56229998e+01 -1.18631226e+01 2.34949108e+02 | -2.56229998e+01 -1.18631226e+01 2.34949108e+02 6 1.10412064e+02 -9.43978838e+01 1.30300883e+02 | 1.10412064e+02 -9.43978838e+01 1.30300883e+02 7 -2.27141163e+01 -1.22546605e+01 1.21785288e+02 | -2.27141163e+01 -1.22546605e+01 1.21785288e+02 8 5.46280918e+00 -1.39845867e+02 -5.98158344e+01 | 5.46280918e+00 -1.39845867e+02 -5.98158344e+01 9 2.21081319e+01 1.55046263e+02 5.37797633e+01 | 2.21081319e+01 1.55046263e+02 5.37797633e+01 10 -6.18789234e+01 3.35216412e+01 -2.19636441e+01 | -6.18789234e+01 3.35216412e+01 -2.19636441e+01 11 -1.74487851e+01 2.62811439e-01 -1.10205902e+01 | -1.74487851e+01 2.62811439e-01 -1.10205902e+01 12 1.56811929e+02 -2.47922392e+02 -3.28725914e+02 | 1.56811929e+02 -2.47922392e+02 -3.28725914e+02 13 8.59016321e+01 3.30900845e+02 5.31153224e+01 | 8.59016321e+01 3.30900845e+02 5.31153224e+01 14 -7.55097694e+01 -2.78242052e+02 -1.55684546e+02 | -7.55097694e+01 -2.78242052e+02 -1.55684546e+02 15 3.98608410e+01 2.76150635e+02 7.87382646e+01 | 3.98608410e+01 2.76150635e+02 7.87382646e+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 = 4.11506936e-01 -8.47169685e-01 -3.36103507e-01 9.10833148e-01 3.69182711e-01 1.84626926e-01 -3.23267314e-02 -3.82109476e-01 9.23551477e-01 Translation vector = 2.31130969e+00 1.81150352e+00 -1.11620201e+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) = 3.00229160816 V(Q*r_1,...,Q*r_N) = 3.00229160816 V(r_1,...,r_N) = 3.00229160816 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.18303979e-03 -4.84404031e-04 5.60755874e-04 | -4.18303979e-03 -4.84404031e-04 5.60755874e-04 1 1.70561075e+00 8.56479046e-01 4.94092278e-01 | 1.70561075e+00 8.56479046e-01 4.94092278e-01 2 9.94924742e-01 -1.96824382e+00 -1.02221054e+00 | 9.94924742e-01 -1.96824382e+00 -1.02221054e+00 3 -7.21487997e-01 2.13166435e+00 1.15007862e+00 | -7.21487997e-01 2.13166435e+00 1.15007862e+00 4 1.26384024e+00 -2.92208273e+00 -2.18722042e+00 | 1.26384024e+00 -2.92208273e+00 -2.18722042e+00 5 -2.25987967e+00 2.43596812e+00 9.80731177e-01 | -2.25987967e+00 2.43596812e+00 9.80731177e-01 6 3.18439948e+00 -5.75102058e+00 -2.49254551e+00 | 3.18439948e+00 -5.75102058e+00 -2.49254551e+00 7 -2.87119278e+00 6.27190951e+00 1.67947212e+00 | -2.87119278e+00 6.27190951e+00 1.67947212e+00 8 2.71949574e+00 -4.13193751e+00 -1.02343597e+00 | 2.71949574e+00 -4.13193751e+00 -1.02343597e+00 9 -2.27957328e+00 3.82969575e+00 1.76228390e+00 | -2.27957328e+00 3.82969575e+00 1.76228390e+00 10 7.38160681e-01 -1.50411522e+00 -2.97951653e-01 | 7.38160681e-01 -1.50411522e+00 -2.97951653e-01 11 -7.15872173e-01 1.45576099e+00 3.33177012e-01 | -7.15872173e-01 1.45576099e+00 3.33177012e-01 12 -1.69613268e+00 -7.90068268e-01 6.15606447e-01 | -1.69613268e+00 -7.90068268e-01 6.15606447e-01 13 -3.41813328e-01 -1.22677826e-01 8.51479300e-02 | -3.41813328e-01 -1.22677826e-01 8.51479300e-02 14 1.32463860e+00 -1.91780100e+00 -5.21386796e-01 | 1.32463860e+00 -1.91780100e+00 -5.21386796e-01 15 -1.04093528e+00 2.12695361e+00 4.43600654e-01 | -1.04093528e+00 2.12695361e+00 4.43600654e-01 ------------------------------------------------------------------------------------------------------------------------ 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 = 3.46238053e-01 9.38146456e-01 6.60904398e-04 -9.18162505e-01 3.39007119e-01 -2.05065327e-01 -1.92605361e-01 7.03946019e-02 9.78748065e-01 Translation vector = -1.64743076e+00 -9.99276068e-01 2.48133505e+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) = 601.37213006 V(Q*r_1,...,Q*r_N) = 601.37213006 V(r_1,...,r_N) = 601.37213006 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.33132456e+01 1.07599362e-01 -2.05864656e+01 | -6.33132456e+01 1.07599362e-01 -2.05864656e+01 1 8.41405952e+01 3.29427318e+02 -4.47044294e+01 | 8.41405952e+01 3.29427318e+02 -4.47044294e+01 2 -4.88752797e+01 -5.24416100e+01 -7.73723850e+01 | -4.88752797e+01 -5.24416100e+01 -7.73723850e+01 3 5.25920957e+02 -2.65466901e+02 -3.61627397e+02 | 5.25920957e+02 -2.65466901e+02 -3.61627397e+02 4 3.96606882e+01 2.94235014e+01 -2.68635010e-01 | 3.96606882e+01 2.94235014e+01 -2.68635010e-01 5 6.50388924e+02 1.45240952e+03 9.48071761e+02 | 6.50388924e+02 1.45240952e+03 9.48071761e+02 6 -5.48393017e+02 -1.06315521e+03 -1.35941975e+03 | -5.48393017e+02 -1.06315521e+03 -1.35941975e+03 7 1.21129477e+02 -8.32616818e+01 2.98910023e+01 | 1.21129477e+02 -8.32616818e+01 2.98910023e+01 8 2.24961155e-01 6.94375834e-01 4.15503469e+00 | 2.24961155e-01 6.94375834e-01 4.15503469e+00 9 -6.55441037e+01 -1.01457137e+01 4.75448759e+01 | -6.55441037e+01 -1.01457137e+01 4.75448759e+01 10 -7.25001891e+02 5.77550847e+01 3.96366129e+02 | -7.25001891e+02 5.77550847e+01 3.96366129e+02 11 9.23063707e+01 -1.02236029e+02 1.23439676e+02 | 9.23063707e+01 -1.02236029e+02 1.23439676e+02 12 -8.24104225e+01 8.78341297e+01 -4.05990643e+01 | -8.24104225e+01 8.78341297e+01 -4.05990643e+01 13 1.47887161e+02 7.09986290e+01 2.30665740e+02 | 1.47887161e+02 7.09986290e+01 2.30665740e+02 14 -4.42677382e+02 -1.20395654e+02 -8.47063642e+01 | -4.42677382e+02 -1.20395654e+02 -8.47063642e+01 15 3.14556206e+02 -3.31547356e+02 2.09150275e+02 | 3.14556206e+02 -3.31547356e+02 2.09150275e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = 7.39653510e-01 -3.07497058e-01 5.98630307e-01 -6.38438476e-01 -3.92644169e-02 7.68670682e-01 -2.12859104e-01 -9.50738589e-01 -2.25360017e-01 Translation vector = -1.84646128e+00 2.32790118e+00 -1.02032409e+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) = -84.3716846836 V(Q*r_1,...,Q*r_N) = -84.3716846836 V(r_1,...,r_N) = -84.3716846836 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.77919267e+00 -8.04758783e-02 -6.96190944e+00 | 4.77919267e+00 -8.04758783e-02 -6.96190944e+00 1 4.01428202e+00 7.58077319e-01 1.90984080e-02 | 4.01428202e+00 7.58077319e-01 1.90984080e-02 2 4.51526075e-01 6.86743944e+00 -7.92337854e+00 | 4.51526075e-01 6.86743944e+00 -7.92337854e+00 3 -7.88046595e+00 6.33776059e+00 -2.61572830e-01 | -7.88046595e+00 6.33776059e+00 -2.61572830e-01 4 7.59573308e+00 2.15698784e+00 -2.17867237e+00 | 7.59573308e+00 2.15698784e+00 -2.17867237e+00 5 3.01238596e+00 1.96710128e-01 1.04027893e+01 | 3.01238596e+00 1.96710128e-01 1.04027893e+01 6 6.70299218e+00 7.71519206e+00 -4.87096959e-02 | 6.70299218e+00 7.71519206e+00 -4.87096959e-02 7 -1.39715544e+00 4.60645057e+00 8.61621561e+00 | -1.39715544e+00 4.60645057e+00 8.61621561e+00 8 -4.15451571e-01 -5.45951883e+00 -5.93480531e+00 | -4.15451571e-01 -5.45951883e+00 -5.93480531e+00 9 -2.28419667e+00 -1.02589810e+01 -1.89917711e+00 | -2.28419667e+00 -1.02589810e+01 -1.89917711e+00 10 -4.98689727e+00 -1.54256190e-01 -8.89219818e+00 | -4.98689727e+00 -1.54256190e-01 -8.89219818e+00 11 -1.16179893e+01 2.59785034e-01 2.35063776e-02 | -1.16179893e+01 2.59785034e-01 2.35063776e-02 12 4.93436506e+00 -9.20470052e+00 7.80689178e-01 | 4.93436506e+00 -9.20470052e+00 7.80689178e-01 13 -7.89879356e-02 -4.35705222e+00 5.19088888e+00 | -7.89879356e-02 -4.35705222e+00 5.19088888e+00 14 1.75425399e+00 1.39672486e+00 1.26454684e+00 | 1.75425399e+00 1.39672486e+00 1.26454684e+00 15 -4.58358690e+00 -7.80143178e-01 7.80268888e+00 | -4.58358690e+00 -7.80143178e-01 7.80268888e+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 = -2.36972664e-02 9.92175532e-01 -1.22581213e-01 7.68898263e-01 -6.02766703e-02 -6.36523514e-01 -6.38931843e-01 -1.09336349e-01 -7.61453651e-01 Translation vector = -1.23463327e+00 1.13481508e+00 2.65659177e+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) = -62.8978300425 V(Q*r_1,...,Q*r_N) = -62.8978300425 V(r_1,...,r_N) = -62.8978300425 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.70760408e+00 1.12494625e+01 2.54493999e+01 | -5.70760408e+00 1.12494625e+01 2.54493999e+01 1 3.35187767e+00 5.00875523e+01 -5.66804815e+00 | 3.35187767e+00 5.00875523e+01 -5.66804815e+00 2 7.43359964e-01 -2.06429856e-01 2.05218279e+00 | 7.43359964e-01 -2.06429856e-01 2.05218279e+00 3 2.97271399e+01 6.16159972e+01 -1.07740652e+01 | 2.97271399e+01 6.16159972e+01 -1.07740652e+01 4 -1.66198413e+01 -3.35541632e+00 3.44209922e+01 | -1.66198413e+01 -3.35541632e+00 3.44209922e+01 5 4.87688419e+01 -4.83367257e+01 -3.00569693e+01 | 4.87688419e+01 -4.83367257e+01 -3.00569693e+01 6 -1.57426424e+02 4.08579462e+01 2.20262986e+02 | -1.57426424e+02 4.08579462e+01 2.20262986e+02 7 1.32467451e+02 9.54790528e+00 -2.19474721e+02 | 1.32467451e+02 9.54790528e+00 -2.19474721e+02 8 -1.19904608e+01 -2.03802628e+01 -1.81333860e+01 | -1.19904608e+01 -2.03802628e+01 -1.81333860e+01 9 -3.08328147e+01 9.46034259e+00 -3.62407542e+01 | -3.08328147e+01 9.46034259e+00 -3.62407542e+01 10 -4.27813223e+01 -5.28113203e+01 1.53490828e+01 | -4.27813223e+01 -5.28113203e+01 1.53490828e+01 11 8.42320403e+00 -1.95958214e+00 -4.79870353e+00 | 8.42320403e+00 -1.95958214e+00 -4.79870353e+00 12 2.39908171e+01 -3.55143776e+01 6.72080557e+01 | 2.39908171e+01 -3.55143776e+01 6.72080557e+01 13 2.44487934e+01 1.68976214e+00 -3.94882808e+01 | 2.44487934e+01 1.68976214e+00 -3.94882808e+01 14 -4.95709798e+01 -2.61027242e+01 8.51001300e+01 | -4.95709798e+01 -2.61027242e+01 8.51001300e+01 15 4.30079621e+01 4.15787066e+00 -8.52079012e+01 | 4.30079621e+01 4.15787066e+00 -8.52079012e+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 = 9.71161877e-01 1.31542667e-01 -1.98849528e-01 -2.26197885e-01 2.44725240e-01 -9.42838307e-01 -7.53599673e-02 9.60627963e-01 2.67422496e-01 Translation vector = -2.90503204e+00 1.18309768e+00 -1.75137400e-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) = 1940.20855611 V(Q*r_1,...,Q*r_N) = 1940.20855611 V(r_1,...,r_N) = 1940.20855611 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.02709117e+02 2.26364819e+02 -1.81721602e+02 | -2.02709117e+02 2.26364819e+02 -1.81721602e+02 1 -2.64352912e+02 5.36927066e+02 4.53466330e+02 | -2.64352912e+02 5.36927066e+02 4.53466330e+02 2 -1.77326549e+00 1.62446906e+02 -2.28350904e+02 | -1.77326549e+00 1.62446906e+02 -2.28350904e+02 3 9.63316404e+02 5.02359481e+02 4.89397192e+02 | 9.63316404e+02 5.02359481e+02 4.89397192e+02 4 -1.47755889e+02 1.33739154e+02 -3.23329790e+01 | -1.47755889e+02 1.33739154e+02 -3.23329790e+01 5 -1.31730342e+01 4.92175777e+02 3.57897497e+02 | -1.31730342e+01 4.92175777e+02 3.57897497e+02 6 1.56933987e+02 1.66058243e+02 1.16588660e+01 | 1.56933987e+02 1.66058243e+02 1.16588660e+01 7 5.12842359e+01 -2.53095095e+00 2.25958961e+01 | 5.12842359e+01 -2.53095095e+00 2.25958961e+01 8 -1.79892593e+02 -8.39219483e+01 -1.14849775e+02 | -1.79892593e+02 -8.39219483e+01 -1.14849775e+02 9 -7.50402456e+02 -9.05957587e+02 -3.84797246e+02 | -7.50402456e+02 -9.05957587e+02 -3.84797246e+02 10 -3.60339571e+02 -9.07864548e+02 -1.31477633e+03 | -3.60339571e+02 -9.07864548e+02 -1.31477633e+03 11 3.01421782e+02 -4.30285522e+02 1.90192072e+02 | 3.01421782e+02 -4.30285522e+02 1.90192072e+02 12 -8.43735926e+02 5.22201070e+02 -5.02957895e+02 | -8.43735926e+02 5.22201070e+02 -5.02957895e+02 13 -2.17618861e+03 -1.38793735e+03 3.87425526e+03 | -2.17618861e+03 -1.38793735e+03 3.87425526e+03 14 3.40866663e+03 1.02235542e+03 -2.69582292e+03 | 3.40866663e+03 1.02235542e+03 -2.69582292e+03 15 5.87003392e+01 -4.61300256e+01 5.61465289e+01 | 5.87003392e+01 -4.61300256e+01 5.61465289e+01 ------------------------------------------------------------------------------------------------------------------------ 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 = -5.69791029e-01 8.64785648e-02 8.17226799e-01 -1.01306431e-01 -9.94254173e-01 3.45781349e-02 8.15521422e-01 -6.30880190e-02 5.75277943e-01 Translation vector = 1.23264361e+00 -8.13173951e-01 -2.77289420e+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) = -87.2084125772 V(Q*r_1,...,Q*r_N) = -87.2084125772 V(r_1,...,r_N) = -87.2084125772 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54682889e+01 5.06333863e+01 -6.34383582e+01 | -1.54682889e+01 5.06333863e+01 -6.34383582e+01 1 2.33824623e+01 -6.00089637e+01 7.79258365e+01 | 2.33824623e+01 -6.00089637e+01 7.79258365e+01 2 6.21832755e+00 -5.12779161e+00 2.23580134e+00 | 6.21832755e+00 -5.12779161e+00 2.23580134e+00 3 8.85725368e+00 -2.15198788e+00 -8.58881507e+00 | 8.85725368e+00 -2.15198788e+00 -8.58881507e+00 4 8.77544945e-01 1.87893707e+00 8.00751967e+00 | 8.77544945e-01 1.87893707e+00 8.00751967e+00 5 3.67353579e+00 4.65525365e+00 -5.25161444e+00 | 3.67353579e+00 4.65525365e+00 -5.25161444e+00 6 -3.67379854e+01 9.57269903e+01 -1.08477725e+02 | -3.67379854e+01 9.57269903e+01 -1.08477725e+02 7 4.52517693e+01 -8.17088607e+01 1.11533671e+02 | 4.52517693e+01 -8.17088607e+01 1.11533671e+02 8 -8.12192437e+00 -2.78139024e+00 -5.11325148e+00 | -8.12192437e+00 -2.78139024e+00 -5.11325148e+00 9 5.98931841e+00 -1.79613739e+01 4.43522599e+00 | 5.98931841e+00 -1.79613739e+01 4.43522599e+00 10 -1.32908051e+01 -3.61523818e+00 -3.13347500e+00 | -1.32908051e+01 -3.61523818e+00 -3.13347500e+00 11 -1.78715521e+00 -3.45639171e+00 -1.17371492e+01 | -1.78715521e+00 -3.45639171e+00 -1.17371492e+01 12 -1.08863456e+01 1.62243231e+00 8.25169588e+00 | -1.08863456e+01 1.62243231e+00 8.25169588e+00 13 1.12533977e+02 -6.87154982e+01 -1.98279010e+01 | 1.12533977e+02 -6.87154982e+01 -1.98279010e+01 14 -1.17520707e+02 1.04599219e+02 -6.12866605e+00 | -1.17520707e+02 1.04599219e+02 -6.12866605e+00 15 -2.97097697e+00 -1.35887224e+01 1.93072051e+01 | -2.97097697e+00 -1.35887224e+01 1.93072051e+01 ------------------------------------------------------------------------------------------------------------------------ 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 = 1.73098487e-01 7.63121493e-01 -6.22641550e-01 -7.45368384e-02 -6.20221626e-01 -7.80877324e-01 -9.82080024e-01 1.81578416e-01 -5.04787616e-02 Translation vector = -2.77506290e+00 1.30911551e+00 6.74423387e-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) = 210.070736009 V(Q*r_1,...,Q*r_N) = 210.070736009 V(r_1,...,r_N) = 210.070736009 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05096282e+01 1.99504617e+01 1.51634099e+01 | -1.05096282e+01 1.99504617e+01 1.51634099e+01 1 -9.21482942e+02 -3.62566004e+02 9.94559694e+01 | -9.21482942e+02 -3.62566004e+02 9.94559694e+01 2 -2.33390225e+01 3.60521091e+02 -2.53377273e+02 | -2.33390225e+01 3.60521091e+02 -2.53377273e+02 3 6.15123249e+01 4.06137514e+02 -4.60299345e+02 | 6.15123249e+01 4.06137514e+02 -4.60299345e+02 4 3.70341109e+02 2.19432701e+01 4.55695072e+02 | 3.70341109e+02 2.19432701e+01 4.55695072e+02 5 2.79665127e+01 -3.29370560e+01 1.19804774e+02 | 2.79665127e+01 -3.29370560e+01 1.19804774e+02 6 6.60701615e+02 5.79366814e+01 -2.16041542e+02 | 6.60701615e+02 5.79366814e+01 -2.16041542e+02 7 3.08900697e+01 -3.38518287e+00 -6.96061998e+01 | 3.08900697e+01 -3.38518287e+00 -6.96061998e+01 8 -6.73664805e+01 2.38624870e+02 1.15237458e+02 | -6.73664805e+01 2.38624870e+02 1.15237458e+02 9 -1.28669848e+02 -2.80526410e+02 -3.25664495e+02 | -1.28669848e+02 -2.80526410e+02 -3.25664495e+02 10 -7.34279515e+01 6.43506701e+01 2.04309355e+01 | -7.34279515e+01 6.43506701e+01 2.04309355e+01 11 -5.06691421e+02 -2.22447828e+02 -3.94335926e+02 | -5.06691421e+02 -2.22447828e+02 -3.94335926e+02 12 2.02714809e+02 3.41223649e+01 1.93044298e+02 | 2.02714809e+02 3.41223649e+01 1.93044298e+02 13 -1.30739445e+00 5.78854645e+00 -1.03902501e+01 | -1.30739445e+00 5.78854645e+00 -1.03902501e+01 14 3.81018583e+02 -3.18783017e+02 7.02910443e+02 | 3.81018583e+02 -3.18783017e+02 7.02910443e+02 15 -2.35033429e+00 1.12700287e+01 7.97267091e+00 | -2.35033429e+00 1.12700287e+01 7.97267091e+00 ------------------------------------------------------------------------------------------------------------------------ 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 = -6.10262041e-01 5.20768693e-01 5.96975887e-01 2.10728212e-01 -6.19705586e-01 7.56014952e-01 7.63658210e-01 5.87166889e-01 2.68442140e-01 Translation vector = -1.78633955e-01 1.40411204e-01 -3.13336544e+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) = -82.429484379 V(Q*r_1,...,Q*r_N) = -82.429484379 V(r_1,...,r_N) = -82.429484379 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.69018092e+00 3.95112760e-01 4.54505008e+00 | 1.69018092e+00 3.95112760e-01 4.54505008e+00 1 1.25986027e+00 6.67876282e-01 5.46987540e+00 | 1.25986027e+00 6.67876282e-01 5.46987540e+00 2 7.77460225e+00 2.03234127e-01 5.10624690e+00 | 7.77460225e+00 2.03234127e-01 5.10624690e+00 3 9.25511228e+00 -3.49624134e+00 -6.60491807e+00 | 9.25511228e+00 -3.49624134e+00 -6.60491807e+00 4 -9.92395162e-01 6.65738608e+00 4.34145009e+00 | -9.92395162e-01 6.65738608e+00 4.34145009e+00 5 -5.72250518e+00 8.57213080e+00 -2.76926106e+00 | -5.72250518e+00 8.57213080e+00 -2.76926106e+00 6 5.18970230e+00 9.48977702e+00 -3.42724083e-01 | 5.18970230e+00 9.48977702e+00 -3.42724083e-01 7 2.13743055e+00 4.59871321e+00 -8.14721924e+00 | 2.13743055e+00 4.59871321e+00 -8.14721924e+00 8 -1.39807356e+00 -2.37250710e+00 5.80935401e+00 | -1.39807356e+00 -2.37250710e+00 5.80935401e+00 9 -5.80605405e+00 -7.32039624e+00 5.45445369e-01 | -5.80605405e+00 -7.32039624e+00 5.45445369e-01 10 5.67434775e+00 -8.48335136e+00 4.19792432e+00 | 5.67434775e+00 -8.48335136e+00 4.19792432e+00 11 8.40266937e-01 -5.57478332e+00 -4.10863937e+00 | 8.40266937e-01 -5.57478332e+00 -4.10863937e+00 12 -8.21001483e+00 1.23494705e+00 5.13820067e+00 | -8.21001483e+00 1.23494705e+00 5.13820067e+00 13 -7.91703271e+00 -1.05002528e+00 -3.44877150e+00 | -7.91703271e+00 -1.05002528e+00 -3.44877150e+00 14 -1.93687351e+00 -2.25352649e+00 -3.64411492e+00 | -1.93687351e+00 -2.25352649e+00 -3.64411492e+00 15 -1.83855425e+00 -1.26834621e+00 -6.08789859e+00 | -1.83855425e+00 -1.26834621e+00 -6.08789859e+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 = 2.13467673e-03 8.84282671e-01 -4.66947107e-01 4.41051277e-01 -4.19909862e-01 -7.93189435e-01 -8.97479367e-01 -2.04254415e-01 -3.90910373e-01 Translation vector = 1.84783471e-01 2.99881680e+00 -9.17909180e-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) = 4602.47112217 V(Q*r_1,...,Q*r_N) = 4602.47112217 V(r_1,...,r_N) = 4602.47112217 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54795599e+03 2.40158559e+03 4.60799742e+03 | -1.54795599e+03 2.40158559e+03 4.60799742e+03 1 1.32794333e+02 -1.96201448e+03 -5.55824025e+03 | 1.32794333e+02 -1.96201448e+03 -5.55824025e+03 2 -5.10005730e+02 8.49357963e+02 4.41243443e+02 | -5.10005730e+02 8.49357963e+02 4.41243443e+02 3 -1.00431208e+03 3.22745757e+02 -1.70420534e+03 | -1.00431208e+03 3.22745757e+02 -1.70420534e+03 4 1.73803072e+03 -1.48964195e+02 1.89959871e+03 | 1.73803072e+03 -1.48964195e+02 1.89959871e+03 5 5.12311836e+02 -3.43947542e+02 -4.32792850e+02 | 5.12311836e+02 -3.43947542e+02 -4.32792850e+02 6 1.56044727e+03 2.12024821e+02 1.12553953e+03 | 1.56044727e+03 2.12024821e+02 1.12553953e+03 7 3.28737690e+03 1.94041267e+03 -2.11503078e+03 | 3.28737690e+03 1.94041267e+03 -2.11503078e+03 8 -7.31596616e+02 4.55266828e+01 8.46313567e+02 | -7.31596616e+02 4.55266828e+01 8.46313567e+02 9 -7.07261861e+02 -6.03464934e+02 -1.11296838e+03 | -7.07261861e+02 -6.03464934e+02 -1.11296838e+03 10 -1.01132193e+03 7.64343396e+02 1.49837714e+03 | -1.01132193e+03 7.64343396e+02 1.49837714e+03 11 8.37434898e+01 -5.13049203e+02 -1.98232891e+03 | 8.37434898e+01 -5.13049203e+02 -1.98232891e+03 12 6.40379320e+02 -1.98572260e+02 1.07827266e+03 | 6.40379320e+02 -1.98572260e+02 1.07827266e+03 13 2.37116046e+02 -4.05955320e+02 -4.01987722e+02 | 2.37116046e+02 -4.05955320e+02 -4.01987722e+02 14 -2.57320297e+03 -1.60124184e+03 2.61572409e+03 | -2.57320297e+03 -1.60124184e+03 2.61572409e+03 15 -1.06542741e+02 -7.58787111e+02 -8.05512334e+02 | -1.06542741e+02 -7.58787111e+02 -8.05512334e+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 = -5.96403939e-01 -1.78952196e-01 -7.82482238e-01 -5.50129477e-01 -6.18746649e-01 5.60812039e-01 -5.84516809e-01 7.64937053e-01 2.70576061e-01 Translation vector = 1.04913363e+00 1.35460780e+00 2.63324149e+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) = 86.8509119355 V(Q*r_1,...,Q*r_N) = 86.8509119355 V(r_1,...,r_N) = 86.8509119355 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.71787654e+00 1.00984636e+00 -3.10546032e+00 | 2.71787654e+00 1.00984636e+00 -3.10546032e+00 1 -8.98340606e+01 -4.77830109e+01 -3.82840913e+02 | -8.98340606e+01 -4.77830109e+01 -3.82840913e+02 2 6.61912317e+01 1.85665640e+01 -1.43088719e+01 | 6.61912317e+01 1.85665640e+01 -1.43088719e+01 3 -7.46888908e+01 -1.59088904e+02 -1.49460853e+01 | -7.46888908e+01 -1.59088904e+02 -1.49460853e+01 4 1.72340581e+02 -6.30969183e+01 8.49511121e+01 | 1.72340581e+02 -6.30969183e+01 8.49511121e+01 5 1.83007544e+01 2.10087670e+00 2.91972793e+01 | 1.83007544e+01 2.10087670e+00 2.91972793e+01 6 7.66401672e+01 1.21751457e+01 -1.29990585e+01 | 7.66401672e+01 1.21751457e+01 -1.29990585e+01 7 -6.10137654e+01 -3.19771360e+01 1.78006090e+01 | -6.10137654e+01 -3.19771360e+01 1.78006090e+01 8 3.83045325e+00 2.19708962e+01 -5.13629887e+00 | 3.83045325e+00 2.19708962e+01 -5.13629887e+00 9 -1.47591382e+01 8.56185886e+01 -7.90039726e-01 | -1.47591382e+01 8.56185886e+01 -7.90039726e-01 10 -1.71546401e+01 1.57016134e+02 2.06023949e+01 | -1.71546401e+01 1.57016134e+02 2.06023949e+01 11 4.85693933e+00 1.45865347e+02 -1.67270211e+02 | 4.85693933e+00 1.45865347e+02 -1.67270211e+02 12 -4.54646589e+01 9.28397975e+01 2.98270033e+02 | -4.54646589e+01 9.28397975e+01 2.98270033e+02 13 -2.32672499e+01 1.24606712e+01 9.23552003e+01 | -2.32672499e+01 1.24606712e+01 9.23552003e+01 14 2.97848926e+01 -1.08510305e+02 -8.62841167e+01 | 2.97848926e+01 -1.08510305e+02 -8.62841167e+01 15 -4.84804919e+01 -1.39167593e+02 1.44504427e+02 | -4.84804919e+01 -1.39167593e+02 1.44504427e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = -1.31218111e-01 -8.34170803e-01 5.35668629e-01 -6.67897840e-01 -3.24915218e-01 -6.69583884e-01 7.32594215e-01 -4.45633452e-01 -5.14506116e-01 Translation vector = -1.23013657e-01 2.71101962e+00 1.58267011e+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) = 715.95339192 V(Q*r_1,...,Q*r_N) = 715.95339192 V(r_1,...,r_N) = 715.95339192 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.28647773e+01 7.02815864e+01 -5.26871933e+00 | 3.28647773e+01 7.02815864e+01 -5.26871933e+00 1 3.25705081e+02 4.36125812e+02 -1.90657176e+02 | 3.25705081e+02 4.36125812e+02 -1.90657176e+02 2 3.73823842e+01 7.97001038e+01 2.45122009e+02 | 3.73823842e+01 7.97001038e+01 2.45122009e+02 3 1.78269912e+01 -3.75858036e+01 2.44272445e+02 | 1.78269912e+01 -3.75858036e+01 2.44272445e+02 4 -4.59658066e+01 5.86908154e+01 -2.92580243e+01 | -4.59658066e+01 5.86908154e+01 -2.92580243e+01 5 -3.59629478e+02 1.51329362e+02 -2.45924187e+02 | -3.59629478e+02 1.51329362e+02 -2.45924187e+02 6 -3.43532144e+02 7.82398689e+01 2.13550722e+02 | -3.43532144e+02 7.82398689e+01 2.13550722e+02 7 -5.60250013e+01 -5.50565670e+01 1.60955372e+01 | -5.60250013e+01 -5.50565670e+01 1.60955372e+01 8 2.02699784e+02 4.59551975e+02 -9.17894154e+01 | 2.02699784e+02 4.59551975e+02 -9.17894154e+01 9 -4.41103392e+01 -4.11970393e+02 -2.98953402e+02 | -4.41103392e+01 -4.11970393e+02 -2.98953402e+02 10 1.38921595e+02 -1.11615935e+02 3.84357691e+02 | 1.38921595e+02 -1.11615935e+02 3.84357691e+02 11 6.45215626e+01 -8.48071999e+01 2.11552399e+01 | 6.45215626e+01 -8.48071999e+01 2.11552399e+01 12 2.08001195e+01 7.41112296e+01 -1.40354908e+02 | 2.08001195e+01 7.41112296e+01 -1.40354908e+02 13 1.06777358e+01 -5.45616801e+01 -1.56302051e+02 | 1.06777358e+01 -5.45616801e+01 -1.56302051e+02 14 2.84798358e+01 -5.73109680e+02 1.66619110e+01 | 2.84798358e+01 -5.73109680e+02 1.66619110e+01 15 -3.06170964e+01 -7.93234952e+01 1.72923270e+01 | -3.06170964e+01 -7.93234952e+01 1.72923270e+01 ------------------------------------------------------------------------------------------------------------------------ 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 = -4.23429572e-01 6.54166692e-02 9.03564086e-01 4.14853556e-02 -9.94943014e-01 9.14732952e-02 9.04978653e-01 7.62171756e-02 4.18574460e-01 Translation vector = 1.89361959e-01 -3.12570315e+00 -2.52440605e-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) = 4941.5288192 V(Q*r_1,...,Q*r_N) = 4941.5288192 V(r_1,...,r_N) = 4941.5288192 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04058502e+02 9.35943466e+00 -1.31989318e+02 | -1.04058502e+02 9.35943466e+00 -1.31989318e+02 1 -2.23855053e+03 -6.43574304e+03 -5.43426228e+03 | -2.23855053e+03 -6.43574304e+03 -5.43426228e+03 2 -1.21792559e+03 8.30676312e+02 -1.41842770e+01 | -1.21792559e+03 8.30676312e+02 -1.41842770e+01 3 -9.98773865e+02 -6.07423087e+02 9.90969224e+02 | -9.98773865e+02 -6.07423087e+02 9.90969224e+02 4 -8.54996180e+01 -1.98594360e+01 -1.30688289e+02 | -8.54996180e+01 -1.98594360e+01 -1.30688289e+02 5 -1.41458719e+03 -2.57227128e+03 -1.96254261e+03 | -1.41458719e+03 -2.57227128e+03 -1.96254261e+03 6 -7.90914531e+02 -2.97806908e+01 -3.18088802e+02 | -7.90914531e+02 -2.97806908e+01 -3.18088802e+02 7 1.76252034e+00 -3.66074810e+02 5.24033571e+02 | 1.76252034e+00 -3.66074810e+02 5.24033571e+02 8 8.11001139e+02 8.40359041e+02 -9.41286247e+02 | 8.11001139e+02 8.40359041e+02 -9.41286247e+02 9 2.02340552e+03 2.53516767e+03 2.17544438e+03 | 2.02340552e+03 2.53516767e+03 2.17544438e+03 10 3.28084828e+03 6.61776763e+03 5.26438528e+03 | 3.28084828e+03 6.61776763e+03 5.26438528e+03 11 1.21925608e+02 9.93635545e+01 1.90389033e+02 | 1.21925608e+02 9.93635545e+01 1.90389033e+02 12 -9.76223157e+02 -1.56428102e+03 -3.60045329e+03 | -9.76223157e+02 -1.56428102e+03 -3.60045329e+03 13 3.63841508e+03 -2.54037087e+03 -5.12461510e+02 | 3.63841508e+03 -2.54037087e+03 -5.12461510e+02 14 -2.22984993e+03 3.70144553e+03 2.93540550e+03 | -2.22984993e+03 3.70144553e+03 2.93540550e+03 15 1.79024763e+02 -4.98334931e+02 9.65329644e+02 | 1.79024763e+02 -4.98334931e+02 9.65329644e+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 = 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) = 10473.6557386 V(Q*r_1,...,Q*r_N) = 10473.6557386 V(r_1,...,r_N) = 10473.6557386 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.42700610e+02 3.14934790e+02 2.91744548e+02 | 2.42700610e+02 3.14934790e+02 2.91744548e+02 1 4.91541432e-01 -4.25950664e+02 1.54002154e+03 | 4.91541432e-01 -4.25950664e+02 1.54002154e+03 2 5.13437344e+02 3.92579904e+02 2.46698734e+02 | 5.13437344e+02 3.92579904e+02 2.46698734e+02 3 2.92572403e+03 -2.97942083e+03 2.20774576e+03 | 2.92572403e+03 -2.97942083e+03 2.20774576e+03 4 -6.47960089e+01 3.49888272e+02 4.22541820e+02 | -6.47960089e+01 3.49888272e+02 4.22541820e+02 5 -2.99600675e+03 1.22939961e+03 9.06283573e+02 | -2.99600675e+03 1.22939961e+03 9.06283573e+02 6 1.34788993e+04 2.11335919e+04 6.25743190e+03 | 1.34788993e+04 2.11335919e+04 6.25743190e+03 7 -1.00374035e+04 -2.42757430e+04 -2.92100192e+03 | -1.00374035e+04 -2.42757430e+04 -2.92100192e+03 8 -2.18439453e+02 1.72944951e+03 -1.36285398e+03 | -2.18439453e+02 1.72944951e+03 -1.36285398e+03 9 -4.84496744e+02 1.63933880e+02 -5.96628453e+02 | -4.84496744e+02 1.63933880e+02 -5.96628453e+02 10 3.22836225e+02 3.73691382e+03 -3.07187632e+03 | 3.22836225e+02 3.73691382e+03 -3.07187632e+03 11 -4.61519290e+02 -1.89082411e+03 -1.62711935e+03 | -4.61519290e+02 -1.89082411e+03 -1.62711935e+03 12 3.13733798e+02 3.19209693e+03 1.04456690e+03 | 3.13733798e+02 3.19209693e+03 1.04456690e+03 13 -1.85292788e+03 -2.27504325e+03 -8.15099794e+02 | -1.85292788e+03 -2.27504325e+03 -8.15099794e+02 14 1.08816349e+03 3.78692212e+03 -8.18974185e+02 | 1.08816349e+03 3.78692212e+03 -8.18974185e+02 15 -2.77039681e+03 -4.18272882e+03 -1.70348077e+03 | -2.77039681e+03 -4.18272882e+03 -1.70348077e+03 ------------------------------------------------------------------------------------------------------------------------ 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 = -8.94645002e-01 9.76507470e-02 4.35975517e-01 2.33527121e-02 9.84708784e-01 -1.72636211e-01 -4.46166976e-01 -1.44266912e-01 -8.83245202e-01 Translation vector = -4.41436048e-01 -2.49092487e+00 1.86280217e+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) = 367.904302484 V(Q*r_1,...,Q*r_N) = 367.904302484 V(r_1,...,r_N) = 367.904302484 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.29776001e+01 -1.39063106e+02 2.32425191e+02 | 8.29776001e+01 -1.39063106e+02 2.32425191e+02 1 -3.51699375e+01 1.49466621e+02 -2.92897212e+02 | -3.51699375e+01 1.49466621e+02 -2.92897212e+02 2 7.03654800e+01 -4.26004314e+02 5.37081985e+02 | 7.03654800e+01 -4.26004314e+02 5.37081985e+02 3 -2.83902203e+02 4.20209935e+02 -4.46245819e+02 | -2.83902203e+02 4.20209935e+02 -4.46245819e+02 4 4.47255082e+01 7.65444753e+01 9.51695858e+01 | 4.47255082e+01 7.65444753e+01 9.51695858e+01 5 -3.88483891e+02 5.18624484e+02 1.38481382e+02 | -3.88483891e+02 5.18624484e+02 1.38481382e+02 6 1.12557962e+01 4.84508176e+00 1.17131995e+01 | 1.12557962e+01 4.84508176e+00 1.17131995e+01 7 -2.65878828e+02 1.83634837e+02 2.61608003e+02 | -2.65878828e+02 1.83634837e+02 2.61608003e+02 8 2.60872617e+01 -2.92421680e+01 2.90088894e+00 | 2.60872617e+01 -2.92421680e+01 2.90088894e+00 9 4.10959585e+02 -4.33367443e+02 -1.98325504e+02 | 4.10959585e+02 -4.33367443e+02 -1.98325504e+02 10 7.89964183e+01 -7.79655716e+01 -8.61428765e+01 | 7.89964183e+01 -7.79655716e+01 -8.61428765e+01 11 -2.42429133e+01 -4.76792461e+01 -3.21609337e+01 | -2.42429133e+01 -4.76792461e+01 -3.21609337e+01 12 4.79596149e+02 -5.97702846e+02 1.69079853e+02 | 4.79596149e+02 -5.97702846e+02 1.69079853e+02 13 2.31248030e+01 1.85364132e+02 -3.15458624e+02 | 2.31248030e+01 1.85364132e+02 -3.15458624e+02 14 -3.43312911e+02 2.17227695e+02 2.11805919e+02 | -3.43312911e+02 2.17227695e+02 2.11805919e+02 15 1.12902082e+02 -4.89256625e+00 -2.89035038e+02 | 1.12902082e+02 -4.89256625e+00 -2.89035038e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = 5.61055514e-01 -1.05648037e-01 -8.21008650e-01 3.65695147e-02 9.94017147e-01 -1.02920270e-01 8.26970000e-01 2.77200972e-02 5.61562298e-01 Translation vector = 6.12421143e-01 -2.29645268e+00 2.05447069e+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) = 68.6483204082 V(Q*r_1,...,Q*r_N) = 68.6483204082 V(r_1,...,r_N) = 68.6483204082 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02931433e+00 3.70395220e+00 4.77276827e+00 | -1.02931433e+00 3.70395220e+00 4.77276827e+00 1 -1.14641863e+02 1.78404589e+02 -3.46857558e+02 | -1.14641863e+02 1.78404589e+02 -3.46857558e+02 2 2.32991322e+01 -2.41039344e+01 -2.50786337e+00 | 2.32991322e+01 -2.41039344e+01 -2.50786337e+00 3 2.73205057e+01 3.16346161e+01 2.14366883e+01 | 2.73205057e+01 3.16346161e+01 2.14366883e+01 4 2.06257066e+00 -2.11836600e+01 -3.52532935e+01 | 2.06257066e+00 -2.11836600e+01 -3.52532935e+01 5 1.77974821e+02 3.23714389e+02 -2.51714889e+02 | 1.77974821e+02 3.23714389e+02 -2.51714889e+02 6 1.05017145e+02 1.01805844e+02 -2.45332728e+00 | 1.05017145e+02 1.01805844e+02 -2.45332728e+00 7 -2.22634014e+00 1.95962246e+00 -2.45310004e+00 | -2.22634014e+00 1.95962246e+00 -2.45310004e+00 8 1.22973797e+01 -6.26484603e+01 -6.46194343e+01 | 1.22973797e+01 -6.26484603e+01 -6.46194343e+01 9 -3.39781979e+01 2.09552130e+01 7.77863356e+01 | -3.39781979e+01 2.09552130e+01 7.77863356e+01 10 5.60749408e+00 -2.91527939e+02 3.08792995e+02 | 5.60749408e+00 -2.91527939e+02 3.08792995e+02 11 -1.90608204e+01 1.82983077e+01 2.12315102e+01 | -1.90608204e+01 1.82983077e+01 2.12315102e+01 12 -1.18349518e+02 -1.12499188e+02 -1.12426399e+02 | -1.18349518e+02 -1.12499188e+02 -1.12426399e+02 13 -3.43957008e+01 2.72025146e+01 5.51613960e+01 | -3.43957008e+01 2.72025146e+01 5.51613960e+01 14 -3.08306175e+01 -1.93733208e+02 3.30729401e+02 | -3.08306175e+01 -1.93733208e+02 3.30729401e+02 15 9.33323486e-01 -1.98265901e+00 -1.62523006e+00 | 9.33323486e-01 -1.98265901e+00 -1.62523006e+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 = 1.28494304e-01 9.11953578e-01 3.89653546e-01 9.68041018e-01 -2.00670182e-01 1.50426279e-01 2.15373631e-01 3.57871695e-01 -9.08593445e-01 Translation vector = -2.13821334e-01 1.28643917e+00 -2.85813910e+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) = 29587.268305 V(Q*r_1,...,Q*r_N) = 29587.268305 V(r_1,...,r_N) = 29587.268305 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.21630852e+03 -6.14691437e+02 -4.83177714e+02 | -4.21630852e+03 -6.14691437e+02 -4.83177714e+02 1 -6.57083141e+03 -3.35764021e+03 -1.14166202e+04 | -6.57083141e+03 -3.35764021e+03 -1.14166202e+04 2 -2.00418916e+04 -6.33919435e+03 2.50435098e+03 | -2.00418916e+04 -6.33919435e+03 2.50435098e+03 3 1.07992607e+04 2.63419509e+04 -1.40278536e+04 | 1.07992607e+04 2.63419509e+04 -1.40278536e+04 4 3.15211143e+03 -6.99426388e+03 5.01710084e+03 | 3.15211143e+03 -6.99426388e+03 5.01710084e+03 5 6.41831553e+03 -5.31860845e+03 1.06736935e+04 | 6.41831553e+03 -5.31860845e+03 1.06736935e+04 6 3.14450046e+03 -1.32274634e+04 2.52589929e+04 | 3.14450046e+03 -1.32274634e+04 2.52589929e+04 7 6.62717973e+03 4.49639742e+03 1.14724901e+03 | 6.62717973e+03 4.49639742e+03 1.14724901e+03 8 -5.43457844e+02 -6.87914594e+02 -5.27342498e+02 | -5.43457844e+02 -6.87914594e+02 -5.27342498e+02 9 -1.47282657e+03 -5.78415258e+03 -1.66137550e+04 | -1.47282657e+03 -5.78415258e+03 -1.66137550e+04 10 -6.79622297e+03 7.57915809e+02 -2.47599129e+02 | -6.79622297e+03 7.57915809e+02 -2.47599129e+02 11 4.96479071e+02 9.73866851e+03 -4.14288404e+03 | 4.96479071e+02 9.73866851e+03 -4.14288404e+03 12 -1.37626929e+03 -4.33288012e+03 -3.72428913e+03 | -1.37626929e+03 -4.33288012e+03 -3.72428913e+03 13 5.69999137e+03 -4.82842619e+03 -3.40778388e+03 | 5.69999137e+03 -4.82842619e+03 -3.40778388e+03 14 5.22811909e+02 6.19597183e+03 9.24602605e+03 | 5.22811909e+02 6.19597183e+03 9.24602605e+03 15 4.15715798e+03 3.95433077e+03 7.43892002e+02 | 4.15715798e+03 3.95433077e+03 7.43892002e+02 ------------------------------------------------------------------------------------------------------------------------ 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 = 1.49845787e-01 -9.33163371e-01 3.26729800e-01 -2.47019882e-02 -3.33891187e-01 -9.42287900e-01 9.88400755e-01 1.33126997e-01 -7.30831784e-02 Translation vector = -2.89992879e-01 -2.69507842e+00 1.58809975e+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) = 451.168921868 V(Q*r_1,...,Q*r_N) = 451.168921868 V(r_1,...,r_N) = 451.168921868 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.27131977e+01 1.34885569e+02 -9.98587719e+01 | 5.27131977e+01 1.34885569e+02 -9.98587719e+01 1 -1.03201821e+02 9.11209606e+01 -5.56964552e+01 | -1.03201821e+02 9.11209606e+01 -5.56964552e+01 2 2.08943365e+01 5.37248375e+01 5.03403564e+00 | 2.08943365e+01 5.37248375e+01 5.03403564e+00 3 -2.05954043e+02 1.33899875e+02 3.88279075e+02 | -2.05954043e+02 1.33899875e+02 3.88279075e+02 4 7.30854987e+01 3.65637100e+02 -3.33418877e+02 | 7.30854987e+01 3.65637100e+02 -3.33418877e+02 5 -2.95965700e+02 -2.86856896e+02 1.89039385e+02 | -2.95965700e+02 -2.86856896e+02 1.89039385e+02 6 7.76031791e+00 1.35990499e+02 -6.89714068e+01 | 7.76031791e+00 1.35990499e+02 -6.89714068e+01 7 -2.52084743e+02 4.52060525e+01 3.70293700e+02 | -2.52084743e+02 4.52060525e+01 3.70293700e+02 8 1.42272815e+02 8.31840359e+01 -1.39035860e+02 | 1.42272815e+02 8.31840359e+01 -1.39035860e+02 9 8.13997135e+01 -1.77939510e+02 1.38834262e+02 | 8.13997135e+01 -1.77939510e+02 1.38834262e+02 10 4.17621713e+02 -2.22884530e+01 -3.23509436e+02 | 4.17621713e+02 -2.22884530e+01 -3.23509436e+02 11 -1.20323803e+01 -1.56820317e+02 9.03339147e+01 | -1.20323803e+01 -1.56820317e+02 9.03339147e+01 12 -1.31994202e+02 1.10654291e+01 -1.25726245e+02 | -1.31994202e+02 1.10654291e+01 -1.25726245e+02 13 -4.43448987e+01 -5.32105087e+01 -1.62507404e+01 | -4.43448987e+01 -5.32105087e+01 -1.62507404e+01 14 2.52720594e+02 -3.45707692e+02 -3.42467536e+01 | 2.52720594e+02 -3.45707692e+02 -3.42467536e+01 15 -2.89039688e+00 -1.18909809e+01 1.49001721e+01 | -2.89039688e+00 -1.18909809e+01 1.49001721e+01 ------------------------------------------------------------------------------------------------------------------------ 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 = 3.35676182e-01 -8.10376088e-01 -4.80220883e-01 7.69800890e-01 5.29808810e-01 -3.55962378e-01 5.42888654e-01 -2.50186370e-01 8.01672433e-01 Translation vector = -2.03146659e+00 -2.32029366e+00 -5.99153759e-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) = 70.654403396 V(Q*r_1,...,Q*r_N) = 70.654403396 V(r_1,...,r_N) = 70.654403396 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.95840857e+00 -6.12776531e+00 -1.19875206e+01 | 9.95840857e+00 -6.12776531e+00 -1.19875206e+01 1 1.37828674e+01 9.62228710e+01 -1.62165963e+01 | 1.37828674e+01 9.62228710e+01 -1.62165963e+01 2 9.13061243e+00 -1.75507358e-01 -2.44675009e+00 | 9.13061243e+00 -1.75507358e-01 -2.44675009e+00 3 4.19453948e+00 1.80258085e+02 -5.72381637e+01 | 4.19453948e+00 1.80258085e+02 -5.72381637e+01 4 4.71926929e-01 2.56768691e+00 -8.32052091e+00 | 4.71926929e-01 2.56768691e+00 -8.32052091e+00 5 -3.17692205e+01 3.22230037e+00 -3.22035005e+01 | -3.17692205e+01 3.22230037e+00 -3.22035005e+01 6 2.19068957e+01 1.30014632e+01 -9.35012190e+00 | 2.19068957e+01 1.30014632e+01 -9.35012190e+00 7 1.86876337e+00 2.44860160e+00 -2.84910336e+00 | 1.86876337e+00 2.44860160e+00 -2.84910336e+00 8 1.25988787e+01 -9.73832717e+01 2.24143480e+01 | 1.25988787e+01 -9.73832717e+01 2.24143480e+01 9 -1.12151087e+01 4.09869826e+00 1.38279190e+01 | -1.12151087e+01 4.09869826e+00 1.38279190e+01 10 4.93477096e+01 -2.17872199e+02 1.41123254e+01 | 4.93477096e+01 -2.17872199e+02 1.41123254e+01 11 -4.93477054e+01 3.94891106e+01 5.91267775e+01 | -4.93477054e+01 3.94891106e+01 5.91267775e+01 12 -3.19887775e+01 -1.48762207e+01 -4.45994980e+00 | -3.19887775e+01 -1.48762207e+01 -4.45994980e+00 13 -1.31918073e+02 -4.11609712e+01 -9.60227992e+00 | -1.31918073e+02 -4.11609712e+01 -9.60227992e+00 14 1.45334004e+02 1.87038431e+01 2.26755406e+01 | 1.45334004e+02 1.87038431e+01 2.26755406e+01 15 -1.23557206e+01 1.75832754e+01 2.25175967e+01 | -1.23557206e+01 1.75832754e+01 2.25175967e+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 = 5.21955298e-01 1.26886797e-02 8.52878458e-01 3.22343382e-02 9.98881683e-01 -3.45880156e-02 -8.52363546e-01 4.55453707e-02 5.20962576e-01 Translation vector = 1.16765721e+00 1.23228955e+00 -2.64341512e+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) = 2954.71893798 V(Q*r_1,...,Q*r_N) = 2954.71893798 V(r_1,...,r_N) = 2954.71893798 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.26258151e+03 -3.36673530e+03 4.99203095e+02 | -4.26258151e+03 -3.36673530e+03 4.99203095e+02 1 4.41301764e+03 3.41651790e+03 8.40475947e+01 | 4.41301764e+03 3.41651790e+03 8.40475947e+01 2 -1.84169470e+02 -5.81499916e+02 -9.32073364e+02 | -1.84169470e+02 -5.81499916e+02 -9.32073364e+02 3 1.35049048e+02 1.09256450e+01 -3.93246719e+02 | 1.35049048e+02 1.09256450e+01 -3.93246719e+02 4 -5.27315699e+02 4.20338578e+02 2.22863932e+02 | -5.27315699e+02 4.20338578e+02 2.22863932e+02 5 -1.21564641e+02 8.69121568e+02 8.94215394e+02 | -1.21564641e+02 8.69121568e+02 8.94215394e+02 6 -7.15083574e+02 -7.32802817e+02 -9.43979393e+02 | -7.15083574e+02 -7.32802817e+02 -9.43979393e+02 7 4.92031590e+02 4.95651379e+02 -4.34716888e+02 | 4.92031590e+02 4.95651379e+02 -4.34716888e+02 8 -1.24995862e+03 -1.13006502e+03 4.14104645e+02 | -1.24995862e+03 -1.13006502e+03 4.14104645e+02 9 1.43579894e+03 8.41700540e+02 -1.26686749e+01 | 1.43579894e+03 8.41700540e+02 -1.26686749e+01 10 1.82229395e+02 -2.52639418e+02 1.03938025e+02 | 1.82229395e+02 -2.52639418e+02 1.03938025e+02 11 1.17145444e+03 -9.27004658e+02 -2.94886868e+02 | 1.17145444e+03 -9.27004658e+02 -2.94886868e+02 12 -8.29392057e+02 -3.91293303e+02 3.95068766e+02 | -8.29392057e+02 -3.91293303e+02 3.95068766e+02 13 8.03148417e+02 5.19977849e+02 -6.69368077e+00 | 8.03148417e+02 5.19977849e+02 -6.69368077e+00 14 -1.27260952e+03 2.21688550e+02 4.30473792e+02 | -1.27260952e+03 2.21688550e+02 4.30473792e+02 15 5.29945625e+02 5.86118423e+02 -2.56496577e+01 | 5.29945625e+02 5.86118423e+02 -2.56496577e+01 ------------------------------------------------------------------------------------------------------------------------ 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 = 4.30599923e-01 8.85667651e-01 1.73713900e-01 5.93102818e-01 -4.22754401e-01 6.85206366e-01 6.80303428e-01 -1.92019605e-01 -7.07329992e-01 Translation vector = 2.07518596e-01 -3.03991750e+00 7.65141825e-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) = 4897.46696892 V(Q*r_1,...,Q*r_N) = 4897.46696892 V(r_1,...,r_N) = 4897.46696892 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49942521e+03 -7.74789006e+02 -4.75605443e+01 | -1.49942521e+03 -7.74789006e+02 -4.75605443e+01 1 1.50364405e+03 6.11346892e+02 -2.69545526e+03 | 1.50364405e+03 6.11346892e+02 -2.69545526e+03 2 -2.20785993e+03 3.07122252e+02 3.01208203e+03 | -2.20785993e+03 3.07122252e+02 3.01208203e+03 3 1.33562916e+02 2.38298473e+03 2.11343498e+03 | 1.33562916e+02 2.38298473e+03 2.11343498e+03 4 1.05588248e+01 -1.60738492e+03 -2.40357206e+02 | 1.05588248e+01 -1.60738492e+03 -2.40357206e+02 5 4.92512035e+02 -7.15652141e+02 8.25534686e+01 | 4.92512035e+02 -7.15652141e+02 8.25534686e+01 6 3.68957281e+02 -1.84965785e+03 5.82646956e+02 | 3.68957281e+02 -1.84965785e+03 5.82646956e+02 7 9.35482081e+02 2.31647938e+02 3.25754826e+02 | 9.35482081e+02 2.31647938e+02 3.25754826e+02 8 -2.71414963e+02 2.18241535e+01 -3.00766478e+02 | -2.71414963e+02 2.18241535e+01 -3.00766478e+02 9 4.13624798e+02 -8.25712064e+01 -1.75571874e+03 | 4.13624798e+02 -8.25712064e+01 -1.75571874e+03 10 -4.85002835e+03 -1.61328048e+03 1.39091167e+03 | -4.85002835e+03 -1.61328048e+03 1.39091167e+03 11 3.98772070e+03 2.95132118e+03 1.45384633e+01 | 3.98772070e+03 2.95132118e+03 1.45384633e+01 12 -1.60230592e+03 -7.58918897e+02 -3.65634904e+02 | -1.60230592e+03 -7.58918897e+02 -3.65634904e+02 13 1.35245798e+03 8.77926829e+02 -6.87170049e+02 | 1.35245798e+03 8.77926829e+02 -6.87170049e+02 14 7.80154861e+02 -3.67452437e+02 -1.52819575e+03 | 7.80154861e+02 -3.67452437e+02 -1.52819575e+03 15 4.52358852e+02 3.85532963e+02 9.89365283e+01 | 4.52358852e+02 3.85532963e+02 9.89365283e+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 = -2.59318292e-01 5.37121162e-01 -8.02654895e-01 -8.57630176e-01 -5.10224629e-01 -6.43530032e-02 -4.44099656e-01 6.71693149e-01 5.92961896e-01 Translation vector = -1.37785234e-01 -2.14852125e+00 2.28789774e+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) = 1350.03989433 V(Q*r_1,...,Q*r_N) = 1350.03989433 V(r_1,...,r_N) = 1350.03989433 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.88252726e+01 1.25817334e+02 -3.49901753e+01 | 2.88252726e+01 1.25817334e+02 -3.49901753e+01 1 -3.25971779e+03 -7.61669455e+02 -1.61935017e+03 | -3.25971779e+03 -7.61669455e+02 -1.61935017e+03 2 9.62909666e+00 -2.45365727e+01 -1.08527806e+02 | 9.62909666e+00 -2.45365727e+01 -1.08527806e+02 3 1.68885749e+01 -8.69180521e+01 -3.12235339e+01 | 1.68885749e+01 -8.69180521e+01 -3.12235339e+01 4 3.51271106e+03 1.10634125e+03 7.76215287e+02 | 3.51271106e+03 1.10634125e+03 7.76215287e+02 5 1.17615044e+02 -5.01353083e+02 4.67964629e+02 | 1.17615044e+02 -5.01353083e+02 4.67964629e+02 6 2.79885307e+02 4.90167287e+02 -4.62793799e+02 | 2.79885307e+02 4.90167287e+02 -4.62793799e+02 7 -2.73934702e+01 -7.71707247e+02 2.77520776e+02 | -2.73934702e+01 -7.71707247e+02 2.77520776e+02 8 2.03991702e+01 2.69000299e+02 -6.38040801e+01 | 2.03991702e+01 2.69000299e+02 -6.38040801e+01 9 -1.54496952e+02 -1.09900927e+02 7.62847827e+02 | -1.54496952e+02 -1.09900927e+02 7.62847827e+02 10 -3.84362508e+01 4.92216197e+01 -6.59254334e+02 | -3.84362508e+01 4.92216197e+01 -6.59254334e+02 11 -1.67333157e+03 -3.50036896e+02 -4.68675376e+02 | -1.67333157e+03 -3.50036896e+02 -4.68675376e+02 12 -1.22048237e+02 2.46371746e+02 6.72233456e+02 | -1.22048237e+02 2.46371746e+02 6.72233456e+02 13 -3.83360268e+00 -1.14496929e+01 1.35203135e+01 | -3.83360268e+00 -1.14496929e+01 1.35203135e+01 14 1.24938664e+03 5.31527483e+02 3.27590159e+02 | 1.24938664e+03 5.31527483e+02 3.27590159e+02 15 4.39177089e+01 -2.00875090e+02 1.50726821e+02 | 4.39177089e+01 -2.00875090e+02 1.50726821e+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 = -7.90994639e-01 2.27595328e-01 -5.67915353e-01 -3.90135937e-01 -9.02664222e-01 1.81634945e-01 -4.71297605e-01 3.65236456e-01 8.02795677e-01 Translation vector = -2.63077238e+00 1.42256670e+00 -9.61740650e-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) = 5909.36726534 V(Q*r_1,...,Q*r_N) = 5909.36726534 V(r_1,...,r_N) = 5909.36726534 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.14435927e+03 1.28623349e+03 -1.35226707e+03 | 2.14435927e+03 1.28623349e+03 -1.35226707e+03 1 4.38561135e+03 -5.59111987e+03 1.16815650e+04 | 4.38561135e+03 -5.59111987e+03 1.16815650e+04 2 -5.48076027e+03 2.37353669e+03 -1.37056477e+04 | -5.48076027e+03 2.37353669e+03 -1.37056477e+04 3 -1.78070874e+03 -5.61298864e+02 -4.59228540e+02 | -1.78070874e+03 -5.61298864e+02 -4.59228540e+02 4 8.87212333e+02 5.35959494e+02 -5.86585343e+02 | 8.87212333e+02 5.35959494e+02 -5.86585343e+02 5 -6.46296637e+02 -1.34609536e+03 1.84613996e+02 | -6.46296637e+02 -1.34609536e+03 1.84613996e+02 6 2.58709599e+03 1.62850216e+02 -1.14448464e+03 | 2.58709599e+03 1.62850216e+02 -1.14448464e+03 7 -1.18695823e+03 -1.85227907e+03 6.96443267e+02 | -1.18695823e+03 -1.85227907e+03 6.96443267e+02 8 -2.30036975e+02 3.52945790e+03 2.65244486e+03 | -2.30036975e+02 3.52945790e+03 2.65244486e+03 9 -4.13779356e+02 -6.56561305e+01 3.87812812e+02 | -4.13779356e+02 -6.56561305e+01 3.87812812e+02 10 1.77350158e+03 3.21993187e+03 -1.28190032e+03 | 1.77350158e+03 3.21993187e+03 -1.28190032e+03 11 -2.42234902e+03 -2.17901273e+03 1.81380819e+03 | -2.42234902e+03 -2.17901273e+03 1.81380819e+03 12 2.17701244e+02 5.93692446e+02 5.38815549e+02 | 2.17701244e+02 5.93692446e+02 5.38815549e+02 13 3.07534420e+02 -1.71598578e+02 9.91889345e+02 | 3.07534420e+02 -1.71598578e+02 9.91889345e+02 14 1.20395213e+03 1.77282021e+03 -1.30216670e+03 | 1.20395213e+03 1.77282021e+03 -1.30216670e+03 15 -1.34607910e+03 -1.70742171e+03 8.84887188e+02 | -1.34607910e+03 -1.70742171e+03 8.84887188e+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 = 8.77875663e-01 1.40949645e-01 -4.57676216e-01 2.04834290e-01 7.53351242e-01 6.24903849e-01 4.32870921e-01 -6.42335663e-01 6.32477400e-01 Translation vector = 8.52947484e-01 3.00382619e+00 3.45127844e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 0.130956594851 V(Q*r_1,...,Q*r_N) = 0.130956594851 V(r_1,...,r_N) = 0.130956594851 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.26758502e-02 1.53420383e-02 -1.93123464e-02 | 3.26758502e-02 1.53420383e-02 -1.93123464e-02 1 6.52512962e-01 5.05353504e-02 -2.95000664e-01 | 6.52512962e-01 5.05353504e-02 -2.95000664e-01 2 -4.30923915e-02 3.30719509e-02 -2.02214243e-02 | -4.30923915e-02 3.30719509e-02 -2.02214243e-02 3 4.24928015e-01 4.05392409e-02 -1.99504423e-01 | 4.24928015e-01 4.05392409e-02 -1.99504423e-01 4 5.05225972e-03 -3.43309484e-02 -1.32726707e-04 | 5.05225972e-03 -3.43309484e-02 -1.32726707e-04 5 9.13280955e-02 -6.63084257e-02 -5.78621926e-02 | 9.13280955e-02 -6.63084257e-02 -5.78621926e-02 6 -1.81110008e-01 -4.82357449e-01 -1.63545061e-01 | -1.81110008e-01 -4.82357449e-01 -1.63545061e-01 7 3.29501516e+00 9.65803839e-01 -1.81157304e+00 | 3.29501516e+00 9.65803839e-01 -1.81157304e+00 8 -4.11807670e-01 -1.64721099e-01 2.74535761e-01 | -4.11807670e-01 -1.64721099e-01 2.74535761e-01 9 -6.69197812e-02 2.81453493e-01 9.08523052e-01 | -6.69197812e-02 2.81453493e-01 9.08523052e-01 10 -7.12038617e-01 -1.64575641e+00 -1.59658041e-02 | -7.12038617e-01 -1.64575641e+00 -1.59658041e-02 11 5.88470171e-01 1.36047241e+00 3.82268259e-01 | 5.88470171e-01 1.36047241e+00 3.82268259e-01 12 -8.49196503e-01 -3.33793545e-01 -9.87903228e-01 | -8.49196503e-01 -3.33793545e-01 -9.87903228e-01 13 -7.73333638e-03 7.98874520e-01 8.34935509e-03 | -7.73333638e-03 7.98874520e-01 8.34935509e-03 14 -2.82962738e+00 -8.63898067e-01 1.97448943e+00 | -2.82962738e+00 -8.63898067e-01 1.97448943e+00 15 1.15431752e-02 4.50730957e-02 2.28550524e-02 | 1.15431752e-02 4.50730957e-02 2.28550524e-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 = 7.57763187e-01 3.22661448e-01 -5.67172409e-01 5.65822733e-01 1.08032177e-01 8.17418916e-01 3.25022441e-01 -9.40329006e-01 -1.00706376e-01 Translation vector = -1.41615884e+00 2.79723654e+00 -1.98912722e-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) = 13229.5549136 V(Q*r_1,...,Q*r_N) = 13229.5549136 V(r_1,...,r_N) = 13229.5549136 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.00117097e+03 -1.32143225e+04 5.97418196e+03 | -4.00117097e+03 -1.32143225e+04 5.97418196e+03 1 5.30816446e+03 1.11058372e+04 -5.55169234e+03 | 5.30816446e+03 1.11058372e+04 -5.55169234e+03 2 -1.62405728e+03 -4.70317794e+03 4.00073827e+03 | -1.62405728e+03 -4.70317794e+03 4.00073827e+03 3 1.89344067e+03 1.44692039e+04 9.08523527e+03 | 1.89344067e+03 1.44692039e+04 9.08523527e+03 4 9.32455474e+01 -2.08838806e+03 -1.32481590e+03 | 9.32455474e+01 -2.08838806e+03 -1.32481590e+03 5 5.23120891e+02 5.28976453e+01 -1.10347977e+03 | 5.23120891e+02 5.28976453e+01 -1.10347977e+03 6 1.95875890e+03 -1.09820246e+04 -1.13905034e+04 | 1.95875890e+03 -1.09820246e+04 -1.13905034e+04 7 2.67541300e+03 2.68244379e+02 -7.48838540e+02 | 2.67541300e+03 2.68244379e+02 -7.48838540e+02 8 -2.68937921e+03 -3.17270443e+02 5.65565357e+02 | -2.68937921e+03 -3.17270443e+02 5.65565357e+02 9 -1.93250569e+03 1.94099659e+03 -1.47202740e+03 | -1.93250569e+03 1.94099659e+03 -1.47202740e+03 10 9.99811739e+02 1.57323607e+03 4.29326665e+03 | 9.99811739e+02 1.57323607e+03 4.29326665e+03 11 1.83659950e+02 1.17175204e+03 1.04022020e+03 | 1.83659950e+02 1.17175204e+03 1.04022020e+03 12 -1.88954222e+03 -1.13239440e+03 -1.03079563e+03 | -1.88954222e+03 -1.13239440e+03 -1.03079563e+03 13 4.74166113e+01 1.32205628e+03 -1.27195443e+03 | 4.74166113e+01 1.32205628e+03 -1.27195443e+03 14 -4.73420970e+03 -8.70150343e+03 2.44756144e+03 | -4.73420970e+03 -8.70150343e+03 2.44756144e+03 15 3.18783330e+03 9.23485731e+03 -3.51266177e+03 | 3.18783330e+03 9.23485731e+03 -3.51266177e+03 ------------------------------------------------------------------------------------------------------------------------ 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 = 6.89466859e-01 -5.44318901e-01 -4.77862307e-01 -4.77464335e-01 -8.37655623e-01 2.65256228e-01 -5.44668027e-01 4.52768301e-02 -8.37428653e-01 Translation vector = -3.52710186e-01 -3.08027734e+00 5.07041869e-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) = 655.321062372 V(Q*r_1,...,Q*r_N) = 655.321062372 V(r_1,...,r_N) = 655.321062372 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.32490520e+01 6.79717118e+01 8.98495011e+01 | -1.32490520e+01 6.79717118e+01 8.98495011e+01 1 -4.73781537e+02 -1.85110077e+02 2.22884813e+01 | -4.73781537e+02 -1.85110077e+02 2.22884813e+01 2 5.11883615e+02 1.98442794e+02 3.56713770e+02 | 5.11883615e+02 1.98442794e+02 3.56713770e+02 3 1.05090533e+02 -3.16236864e+02 -2.54456011e+02 | 1.05090533e+02 -3.16236864e+02 -2.54456011e+02 4 -9.59986846e+00 -2.27071861e+00 2.93834078e+01 | -9.59986846e+00 -2.27071861e+00 2.93834078e+01 5 -1.26998072e+02 -3.85996568e+01 2.43141373e+01 | -1.26998072e+02 -3.85996568e+01 2.43141373e+01 6 2.65371634e+02 4.55863524e+02 6.42860637e+02 | 2.65371634e+02 4.55863524e+02 6.42860637e+02 7 -1.66403969e+02 -5.30223928e+02 -5.92533030e+02 | -1.66403969e+02 -5.30223928e+02 -5.92533030e+02 8 -5.96858807e+01 1.38005229e+02 -1.48931078e+00 | -5.96858807e+01 1.38005229e+02 -1.48931078e+00 9 -2.63328003e+01 5.78476228e+01 -5.50077031e+01 | -2.63328003e+01 5.78476228e+01 -5.50077031e+01 10 7.80629642e+01 2.71312529e+02 -1.51813756e+02 | 7.80629642e+01 2.71312529e+02 -1.51813756e+02 11 2.15809077e+02 1.28115011e+02 -4.19840478e+02 | 2.15809077e+02 1.28115011e+02 -4.19840478e+02 12 -2.86748554e+01 8.57746148e+01 1.07864097e+02 | -2.86748554e+01 8.57746148e+01 1.07864097e+02 13 -1.16659616e+02 -9.44314851e+01 -7.39836979e+01 | -1.16659616e+02 -9.44314851e+01 -7.39836979e+01 14 -1.37617617e+02 -1.49428203e+02 3.75442835e+02 | -1.37617617e+02 -1.49428203e+02 3.75442835e+02 15 -1.72145560e+01 -8.70321046e+01 -9.95928783e+01 | -1.72145560e+01 -8.70321046e+01 -9.95928783e+01 ------------------------------------------------------------------------------------------------------------------------ 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 = 5.53904733e-01 -2.08261317e-02 -8.32319541e-01 4.11130195e-01 8.76143752e-01 2.51682515e-01 7.23989993e-01 -4.81599832e-01 4.93862423e-01 Translation vector = -1.41770963e+00 6.79488064e-01 -2.71992643e+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) = -5.97270028421 V(Q*r_1,...,Q*r_N) = -5.97270028421 V(r_1,...,r_N) = -5.97270028421 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.13146572e-01 -1.80022473e+00 -7.47025586e-01 | 9.13146572e-01 -1.80022473e+00 -7.47025586e-01 1 -3.69223931e-01 3.26194665e+00 7.82960098e-01 | -3.69223931e-01 3.26194665e+00 7.82960098e-01 2 9.51819885e-02 -2.04658101e+00 -1.34966634e+00 | 9.51819885e-02 -2.04658101e+00 -1.34966634e+00 3 -1.63628198e+00 1.41587506e+00 4.32530780e+00 | -1.63628198e+00 1.41587506e+00 4.32530780e+00 4 -2.77553308e-02 -3.08004971e-01 4.64440789e-01 | -2.77553308e-02 -3.08004971e-01 4.64440789e-01 5 -1.47302045e-01 -8.58353566e-02 7.37219961e-01 | -1.47302045e-01 -8.58353566e-02 7.37219961e-01 6 1.07933885e+00 -4.67438983e+00 -4.60073335e+00 | 1.07933885e+00 -4.67438983e+00 -4.60073335e+00 7 -8.50779363e-01 5.15980942e+00 1.19691236e+00 | -8.50779363e-01 5.15980942e+00 1.19691236e+00 8 -1.69381464e-01 -2.27962810e-01 1.63091291e-01 | -1.69381464e-01 -2.27962810e-01 1.63091291e-01 9 -2.46390504e+00 2.02120184e+00 -1.68392535e+00 | -2.46390504e+00 2.02120184e+00 -1.68392535e+00 10 3.12269711e+00 -1.33750355e+00 1.18130140e+00 | 3.12269711e+00 -1.33750355e+00 1.18130140e+00 11 -1.90348011e-01 -4.55831051e-01 5.27618725e-01 | -1.90348011e-01 -4.55831051e-01 5.27618725e-01 12 5.30760631e-01 -1.36944477e-01 3.24375898e-01 | 5.30760631e-01 -1.36944477e-01 3.24375898e-01 13 4.97300319e-01 -1.42935615e-01 2.49319720e-01 | 4.97300319e-01 -1.42935615e-01 2.49319720e-01 14 -5.11507232e-02 -1.60115965e+00 -2.03873106e+00 | -5.11507232e-02 -1.60115965e+00 -2.03873106e+00 15 -3.32297590e-01 9.58540081e-01 4.67533629e-01 | -3.32297590e-01 9.58540081e-01 4.67533629e-01 ------------------------------------------------------------------------------------------------------------------------ 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 = 2.40671551e-01 -8.61032606e-01 4.47995598e-01 7.68142160e-01 4.51116062e-01 4.54369807e-01 -5.93325229e-01 2.34770420e-01 7.69966248e-01 Translation vector = 4.01770262e-01 -7.75012230e-01 -3.01787029e+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) = 6053.58119131 V(Q*r_1,...,Q*r_N) = 6053.58119131 V(r_1,...,r_N) = 6053.58119131 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.82543794e+02 -8.30628176e+02 -1.55547316e+02 | 1.82543794e+02 -8.30628176e+02 -1.55547316e+02 1 -2.18219066e+03 -6.68899933e+02 1.15263363e+03 | -2.18219066e+03 -6.68899933e+02 1.15263363e+03 2 5.98801429e+02 -7.16621621e+02 -1.62594994e+03 | 5.98801429e+02 -7.16621621e+02 -1.62594994e+03 3 1.46975312e+03 6.13551307e+02 -5.53285738e+03 | 1.46975312e+03 6.13551307e+02 -5.53285738e+03 4 -4.05721872e+02 -7.79747408e+02 -1.34259423e+02 | -4.05721872e+02 -7.79747408e+02 -1.34259423e+02 5 -4.92659973e+03 2.91355757e+03 -4.70454380e+03 | -4.92659973e+03 2.91355757e+03 -4.70454380e+03 6 -1.18591737e+02 -6.97934278e+02 -6.80940829e+02 | -1.18591737e+02 -6.97934278e+02 -6.80940829e+02 7 -3.07166260e+02 9.21549097e+02 -1.10175005e+02 | -3.07166260e+02 9.21549097e+02 -1.10175005e+02 8 1.03664545e+03 -5.67123859e+03 -4.67639096e+02 | 1.03664545e+03 -5.67123859e+03 -4.67639096e+02 9 -5.54702055e+02 5.79021546e+03 1.87327879e+03 | -5.54702055e+02 5.79021546e+03 1.87327879e+03 10 3.30863278e+03 -2.47836692e+02 9.86559839e+01 | 3.30863278e+03 -2.47836692e+02 9.86559839e+01 11 1.63578506e+03 5.93785234e+02 -4.40067597e+01 | 1.63578506e+03 5.93785234e+02 -4.40067597e+01 12 3.84137637e+03 -3.08743386e+03 5.38096524e+03 | 3.84137637e+03 -3.08743386e+03 5.38096524e+03 13 -1.30675333e+02 6.67854978e+02 4.45373359e+02 | -1.30675333e+02 6.67854978e+02 4.45373359e+02 14 -2.80412686e+03 -4.49765195e+02 3.93372104e+03 | -2.80412686e+03 -4.49765195e+02 3.93372104e+03 15 -6.43763490e+02 1.64959210e+03 5.71291513e+02 | -6.43763490e+02 1.64959210e+03 5.71291513e+02 ------------------------------------------------------------------------------------------------------------------------ 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 Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O 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 U V W Xe Y Yb Zn Zr (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuMdMgMnMoMtNNaNbNdNeNiNoNpOOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmUVWXeYYbZnZr.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.89660795e-01 -2.00162298e-02 -4.56183099e-01 -5.72877398e-02 -9.96037824e-01 -6.80203502e-02 -4.53014111e-01 8.66487375e-02 -8.87282487e-01 Translation vector = -1.05371278e+00 -2.27677617e+00 1.89092148e+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) = 27635.2907086 V(Q*r_1,...,Q*r_N) = 27635.2907086 V(r_1,...,r_N) = 27635.2907086 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.98293731e+00 -4.15753448e+00 -3.56804801e+00 | -1.98293731e+00 -4.15753448e+00 -3.56804801e+00 1 -2.52350782e-02 -1.21657436e-02 -5.96280816e-02 | -2.52350782e-02 -1.21657436e-02 -5.96280816e-02 2 -1.42289210e+01 4.06641593e+01 4.27419609e+01 | -1.42289210e+01 4.06641593e+01 4.27419609e+01 3 9.55187714e+00 -2.18855266e+01 -2.68078602e+01 | 9.55187714e+00 -2.18855266e+01 -2.68078602e+01 4 -2.60067052e+01 3.91002279e+01 7.49006521e+01 | -2.60067052e+01 3.91002279e+01 7.49006521e+01 5 -1.16580963e+03 -9.20397602e+02 -3.72244303e+02 | -1.16580963e+03 -9.20397602e+02 -3.72244303e+02 6 1.19170225e+03 8.56487815e+02 3.54461296e+02 | 1.19170225e+03 8.56487815e+02 3.54461296e+02 7 -2.92234149e+00 -6.24717177e+00 4.19334432e+00 | -2.92234149e+00 -6.24717177e+00 4.19334432e+00 8 -9.29562001e+00 7.89699909e+01 3.13442699e+00 | -9.29562001e+00 7.89699909e+01 3.13442699e+00 9 1.23779098e+01 9.20337778e+01 5.34635522e+01 | 1.23779098e+01 9.20337778e+01 5.34635522e+01 10 9.94595789e+01 6.13374686e+01 4.43616324e+01 | 9.94595789e+01 6.13374686e+01 4.43616324e+01 11 -6.81607932e+01 6.36237235e+01 -3.29098083e+01 | -6.81607932e+01 6.36237235e+01 -3.29098083e+01 12 -1.04926587e+02 5.39415210e+00 6.41454519e+01 | -1.04926587e+02 5.39415210e+00 6.41454519e+01 13 1.08671811e-02 -1.80876175e-02 -5.04955533e-03 | 1.08671811e-02 -1.80876175e-02 -5.04955533e-03 14 8.66675908e+01 3.40690895e+02 -3.34543152e+01 | 8.66675908e+01 3.40690895e+02 -3.34543152e+01 15 4.03434843e+03 -1.61332207e+03 1.65224074e+03 | 4.03434843e+03 -1.61332207e+03 1.65224074e+03 16 -1.42344378e+02 2.34186869e+03 1.97124647e+02 | -1.42344378e+02 2.34186869e+03 1.97124647e+02 17 1.73602270e+02 -9.89318375e+01 7.01255219e+01 | 1.73602270e+02 -9.89318375e+01 7.01255219e+01 18 2.54966142e+02 7.42710864e+01 -1.01090441e+02 | 2.54966142e+02 7.42710864e+01 -1.01090441e+02 19 -1.29496498e+03 -8.92694964e+02 -6.09387640e+01 | -1.29496498e+03 -8.92694964e+02 -6.09387640e+01 20 -1.25688839e+03 2.76019289e+03 3.05696239e+03 | -1.25688839e+03 2.76019289e+03 3.05696239e+03 21 -7.29540699e+02 -3.48320219e+03 -2.46448694e+03 | -7.29540699e+02 -3.48320219e+03 -2.46448694e+03 22 3.24594452e+03 1.89239975e+03 6.42766681e+02 | 3.24594452e+03 1.89239975e+03 6.42766681e+02 23 5.47033125e+02 -6.20950040e+02 -8.16198605e+02 | 5.47033125e+02 -6.20950040e+02 -8.16198605e+02 24 -5.71794668e+02 -2.15409356e+03 6.81228874e+02 | -5.71794668e+02 -2.15409356e+03 6.81228874e+02 25 -3.44573425e+02 -4.48047223e+02 1.38409386e+01 | -3.44573425e+02 -4.48047223e+02 1.38409386e+01 26 8.53273988e+02 1.27861197e+02 -9.90089759e+01 | 8.53273988e+02 1.27861197e+02 -9.90089759e+01 27 -1.73814939e+02 -5.31625306e+02 5.16671796e+02 | -1.73814939e+02 -5.31625306e+02 5.16671796e+02 28 -7.14181080e+02 1.02590175e+02 5.05848659e+02 | -7.14181080e+02 1.02590175e+02 5.05848659e+02 29 5.27648048e+00 -5.25525837e+00 1.97982023e+01 | 5.27648048e+00 -5.25525837e+00 1.97982023e+01 30 7.44492881e+02 -1.61635740e+01 1.65721958e+01 | 7.44492881e+02 -1.61635740e+01 1.65721958e+01 31 2.02419681e+02 -2.50160399e+02 -2.24998749e+02 | 2.02419681e+02 -2.50160399e+02 -2.24998749e+02 32 -1.22316415e+02 7.04253641e+02 8.92297884e+02 | -1.22316415e+02 7.04253641e+02 8.92297884e+02 33 1.70682193e+04 -1.76322720e+04 1.43487559e+04 | 1.70682193e+04 -1.76322720e+04 1.43487559e+04 34 1.96667142e+03 8.51756078e+02 8.21351396e+02 | 1.96667142e+03 8.51756078e+02 8.21351396e+02 35 -1.09866297e+02 -3.54594396e+01 -4.08658306e+01 | -1.09866297e+02 -3.54594396e+01 -4.08658306e+01 36 5.81001770e+01 8.79869639e+01 1.57614890e+01 | 5.81001770e+01 8.79869639e+01 1.57614890e+01 37 -4.50407448e+02 -1.66862756e+01 3.32992172e+02 | -4.50407448e+02 -1.66862756e+01 3.32992172e+02 38 4.30141363e+02 5.23506888e+02 3.00626912e+01 | 4.30141363e+02 5.23506888e+02 3.00626912e+01 39 7.57030429e+00 2.00595475e+00 -2.65006537e+00 | 7.57030429e+00 2.00595475e+00 -2.65006537e+00 40 -8.39268918e+00 5.32997714e+01 1.46623245e+02 | -8.39268918e+00 5.32997714e+01 1.46623245e+02 41 2.10003353e+03 6.69950551e+03 -7.14961759e+03 | 2.10003353e+03 6.69950551e+03 -7.14961759e+03 42 1.56113235e+01 2.05375906e+01 -3.60987452e+01 | 1.56113235e+01 2.05375906e+01 -3.60987452e+01 43 -1.29665639e+03 3.33148208e+03 5.15531844e+03 | -1.29665639e+03 3.33148208e+03 5.15531844e+03 44 5.79882130e+01 -3.19169842e+01 8.59051017e+01 | 5.79882130e+01 -3.19169842e+01 8.59051017e+01 45 5.40872880e+02 2.35871935e+03 -1.55096885e+03 | 5.40872880e+02 2.35871935e+03 -1.55096885e+03 46 -3.64264433e+03 1.98549999e+03 -1.76486775e+03 | -3.64264433e+03 1.98549999e+03 -1.76486775e+03 47 1.03990877e+01 -8.07669806e+00 1.81348409e+01 | 1.03990877e+01 -8.07669806e+00 1.81348409e+01 48 -2.60405074e+03 -6.55183852e+03 6.88078371e+03 | -2.60405074e+03 -6.55183852e+03 6.88078371e+03 49 -6.33152811e+01 -3.74641036e+01 -5.06562794e+01 | -6.33152811e+01 -3.74641036e+01 -5.06562794e+01 50 1.81078063e+02 -1.77660368e+02 5.73884893e+01 | 1.81078063e+02 -1.77660368e+02 5.73884893e+01 51 -2.91643025e+01 -1.02791790e+01 1.91709365e+01 | -2.91643025e+01 -1.02791790e+01 1.91709365e+01 52 -3.86169614e+03 5.60519510e+03 9.08781545e+03 | -3.86169614e+03 5.60519510e+03 9.08781545e+03 53 3.03269068e+03 -7.76605099e+03 -7.56588505e+03 | 3.03269068e+03 -7.76605099e+03 -7.56588505e+03 54 2.11268654e+02 -5.50870660e+02 -1.46666241e+01 | 2.11268654e+02 -5.50870660e+02 -1.46666241e+01 55 5.88807050e+00 -3.97549013e-01 -4.31578282e+00 | 5.88807050e+00 -3.97549013e-01 -4.31578282e+00 56 -7.47731230e+01 -9.58482553e+01 -2.69616554e+01 | -7.47731230e+01 -9.58482553e+01 -2.69616554e+01 57 -4.69585857e+02 -3.26209191e+02 -1.21891324e+02 | -4.69585857e+02 -3.26209191e+02 -1.21891324e+02 58 3.25928924e+02 5.24047003e+02 9.19711675e+01 | 3.25928924e+02 5.24047003e+02 9.19711675e+01 59 -7.39459359e+02 -7.60265208e+02 -3.65588493e+02 | -7.39459359e+02 -7.60265208e+02 -3.65588493e+02 60 4.26155074e+02 1.73634984e+03 4.68028026e+02 | 4.26155074e+02 1.73634984e+03 4.68028026e+02 61 1.88746304e+02 -1.18294926e+03 -7.14872955e+02 | 1.88746304e+02 -1.18294926e+03 -7.14872955e+02 62 1.61388385e+02 4.26249799e+02 8.06092065e+01 | 1.61388385e+02 4.26249799e+02 8.06092065e+01 63 1.90405023e+02 -1.99105522e+02 -2.36670498e+02 | 1.90405023e+02 -1.99105522e+02 -2.36670498e+02 64 -2.06080704e+04 1.36772811e+04 -8.72365678e+03 | -2.06080704e+04 1.36772811e+04 -8.72365678e+03 65 -2.66279905e+02 -2.58243926e+02 -2.50061162e+02 | -2.66279905e+02 -2.58243926e+02 -2.50061162e+02 66 3.18651323e+03 4.08244814e+03 -6.17326004e+03 | 3.18651323e+03 4.08244814e+03 -6.17326004e+03 67 1.77659298e+02 -1.22110734e+02 1.92789367e+02 | 1.77659298e+02 -1.22110734e+02 1.92789367e+02 68 1.38012415e+01 2.35472658e+01 -2.64643203e+01 | 1.38012415e+01 2.35472658e+01 -2.64643203e+01 69 -5.43176832e+02 3.94538384e+02 6.10792226e+02 | -5.43176832e+02 3.94538384e+02 6.10792226e+02 70 -4.58992863e+00 1.56513547e+01 -3.76729318e+01 | -4.58992863e+00 1.56513547e+01 -3.76729318e+01 71 3.50933683e+01 -1.57966716e+01 1.31708385e+00 | 3.50933683e+01 -1.57966716e+01 1.31708385e+00 72 -1.10606515e+03 -1.01263333e+03 -2.66357130e+02 | -1.10606515e+03 -1.01263333e+03 -2.66357130e+02 73 -8.46866522e+01 -5.50474611e+01 -2.87419443e+01 | -8.46866522e+01 -5.50474611e+01 -2.87419443e+01 74 -7.17054635e+01 1.44527342e+02 2.69165916e+01 | -7.17054635e+01 1.44527342e+02 2.69165916e+01 75 -6.69088105e+03 4.44754624e+03 -2.62331000e+03 | -6.69088105e+03 4.44754624e+03 -2.62331000e+03 76 1.51435009e+02 2.18407030e+02 8.76766890e+01 | 1.51435009e+02 2.18407030e+02 8.76766890e+01 77 2.18836082e+03 9.96412402e+02 -5.03763282e+03 | 2.18836082e+03 9.96412402e+02 -5.03763282e+03 78 1.17132361e+03 4.98132696e+02 1.15769574e+02 | 1.17132361e+03 4.98132696e+02 1.15769574e+02 79 1.74401613e+02 6.54843352e+00 -2.19329615e+02 | 1.74401613e+02 6.54843352e+00 -2.19329615e+02 80 -6.91978655e+01 6.04295211e+00 2.60200539e+01 | -6.91978655e+01 6.04295211e+00 2.60200539e+01 81 -1.84793116e+01 -3.96832823e+01 5.04958027e+00 | -1.84793116e+01 -3.96832823e+01 5.04958027e+00 82 -8.41359907e+01 -4.71102973e+01 1.55174319e+01 | -8.41359907e+01 -4.71102973e+01 1.55174319e+01 83 -8.61935666e+02 -1.13973206e+03 -2.54312995e+02 | -8.61935666e+02 -1.13973206e+03 -2.54312995e+02 84 5.35462306e+03 -8.71159803e+03 2.66291949e+03 | 5.35462306e+03 -8.71159803e+03 2.66291949e+03 85 3.17128757e+02 -4.84035817e+02 -2.12697488e+02 | 3.17128757e+02 -4.84035817e+02 -2.12697488e+02 86 5.61958007e+00 -6.91810812e+01 1.31597875e+02 | 5.61958007e+00 -6.91810812e+01 1.31597875e+02 87 1.32083548e+03 2.56945219e+03 -3.58722630e+03 | 1.32083548e+03 2.56945219e+03 -3.58722630e+03 88 9.84308046e+00 1.04189623e+01 4.67249657e+00 | 9.84308046e+00 1.04189623e+01 4.67249657e+00 89 -1.81510801e+01 -4.88637428e+01 7.31324541e+01 | -1.81510801e+01 -4.88637428e+01 7.31324541e+01 90 6.56746388e+00 -2.32174297e+01 -8.57411057e+01 | 6.56746388e+00 -2.32174297e+01 -8.57411057e+01 91 4.91813008e+02 -3.59498532e+02 1.53950150e+02 | 4.91813008e+02 -3.59498532e+02 1.53950150e+02 92 1.20724194e+01 -8.16809983e+01 8.86659508e+00 | 1.20724194e+01 -8.16809983e+01 8.86659508e+00 93 -1.28709711e+01 -1.59392652e+01 2.10247752e+01 | -1.28709711e+01 -1.59392652e+01 2.10247752e+01 94 -1.23497854e+03 -1.33745887e+03 4.62803960e+03 | -1.23497854e+03 -1.33745887e+03 4.62803960e+03 95 7.51690650e+02 -1.73756723e+03 -1.01916696e+03 | 7.51690650e+02 -1.73756723e+03 -1.01916696e+03 96 -4.56815952e+01 1.12424366e+01 -3.84339048e+01 | -4.56815952e+01 1.12424366e+01 -3.84339048e+01 97 -8.66153431e+03 -1.04679310e+03 -3.39779766e+03 | -8.66153431e+03 -1.04679310e+03 -3.39779766e+03 98 5.05329465e+03 4.82020519e+03 2.47564156e+03 | 5.05329465e+03 4.82020519e+03 2.47564156e+03 99 9.58318506e+01 -9.96057630e+01 -5.52561729e+02 | 9.58318506e+01 -9.96057630e+01 -5.52561729e+02 100 1.72537459e+01 2.82377483e+02 -2.25506812e+02 | 1.72537459e+01 2.82377483e+02 -2.25506812e+02 101 -2.29507175e+02 -1.61253350e+02 -1.14125554e+02 | -2.29507175e+02 -1.61253350e+02 -1.14125554e+02 102 4.16660051e+02 6.65266923e+02 -3.49528315e+02 | 4.16660051e+02 6.65266923e+02 -3.49528315e+02 103 4.25931862e+01 7.74534989e-01 -1.78981153e+02 | 4.25931862e+01 7.74534989e-01 -1.78981153e+02 104 -4.72193815e+01 -1.92475026e+01 -5.77779042e+01 | -4.72193815e+01 -1.92475026e+01 -5.77779042e+01 105 -2.66188177e+01 -2.18449143e+01 -8.25669483e+00 | -2.66188177e+01 -2.18449143e+01 -8.25669483e+00 106 2.63214785e+03 -3.41853880e+03 9.80290546e+02 | 2.63214785e+03 -3.41853880e+03 9.80290546e+02 107 7.27602904e+01 -1.32372635e+02 -1.09551579e+02 | 7.27602904e+01 -1.32372635e+02 -1.09551579e+02 108 -3.65686660e+01 -1.56940729e+01 -2.52184762e+01 | -3.65686660e+01 -1.56940729e+01 -2.52184762e+01 109 2.12013387e+00 -2.31456417e+01 -1.24595809e+01 | 2.12013387e+00 -2.31456417e+01 -1.24595809e+01 110 2.26164216e+02 -5.65497306e+02 -4.73480837e+02 | 2.26164216e+02 -5.65497306e+02 -4.73480837e+02 111 -2.19783291e-01 2.33678479e-01 1.37747350e+00 | -2.19783291e-01 2.33678479e-01 1.37747350e+00 112 -6.20572980e-01 7.53257292e-01 -6.50800420e-01 | -6.20572980e-01 7.53257292e-01 -6.50800420e-01 113 -2.33505416e+00 2.66071030e+00 -1.51560798e+00 | -2.33505416e+00 2.66071030e+00 -1.51560798e+00 114 6.02964994e+00 3.36379697e+01 -9.52456408e+00 | 6.02964994e+00 3.36379697e+01 -9.52456408e+00 115 -8.30535876e+03 3.18197295e+03 -2.92523845e+03 | -8.30535876e+03 3.18197295e+03 -2.92523845e+03 116 1.31585699e+03 1.84878945e+03 5.46665827e+02 | 1.31585699e+03 1.84878945e+03 5.46665827e+02 117 9.94184388e+02 -4.72450826e+01 -1.68937213e+03 | 9.94184388e+02 -4.72450826e+01 -1.68937213e+03 118 -2.93610054e+00 2.29410991e+00 -4.25501880e+00 | -2.93610054e+00 2.29410991e+00 -4.25501880e+00 119 -9.54397771e-01 1.09972158e+00 -7.70157487e-01 | -9.54397771e-01 1.09972158e+00 -7.70157487e-01 120 -9.89920387e+01 1.31291396e+01 3.81868817e+01 | -9.89920387e+01 1.31291396e+01 3.81868817e+01 121 -2.65150438e+00 -2.72278609e+00 -9.96247646e-01 | -2.65150438e+00 -2.72278609e+00 -9.96247646e-01 122 -5.05940101e+02 3.19381241e+02 1.55744387e+01 | -5.05940101e+02 3.19381241e+02 1.55744387e+01 123 -9.35719900e+00 -2.42742149e+02 -1.21530834e+02 | -9.35719900e+00 -2.42742149e+02 -1.21530834e+02 124 5.85966242e+03 -4.69014207e+03 3.54251822e+03 | 5.85966242e+03 -4.69014207e+03 3.54251822e+03 125 -2.28206469e+00 -1.27110590e+01 3.86697327e+00 | -2.28206469e+00 -1.27110590e+01 3.86697327e+00 126 -7.84329480e+02 4.60127434e+02 -1.42865714e+02 | -7.84329480e+02 4.60127434e+02 -1.42865714e+02 127 -1.15240139e+01 -1.33126005e+01 -4.93467454e+01 | -1.15240139e+01 -1.33126005e+01 -4.93467454e+01 ------------------------------------------------------------------------------------------------------------------------ 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.