!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-permutation-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond 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 are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 Supported species : Cd Hg S Se Te Zn random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cd (Configuration in file "config-Cd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [19, 62, 14, 59, 22, 17, 61, 11, 15, 18, 13, 7, 35, 10, 2, 8, 28, 5, 9, 0, 27, 50, 4, 24, 23, 34, 46, 20, 16, 57, 51, 53, 52, 55, 25, 12, 58, 39, 48, 37, 47, 49, 60, 44, 43, 56, 26, 40, 38, 41, 21, 30, 32, 31, 63, 33, 45, 29, 36, 3, 42, 6, 1, 54] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 465.493576251 V(r_1,...,r_N) = 465.493576251 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.13501307e+01 -8.30181727e+00 -8.94180304e+00 | -1.13501307e+01 -8.30181727e+00 -8.94180304e+00 1 -2.21600194e+01 -3.49964815e+01 1.96886029e+01 | -2.21600194e+01 -3.49964815e+01 1.96886029e+01 2 -1.20721896e+00 1.96690085e+01 -5.80486796e+01 | -1.20721896e+00 1.96690085e+01 -5.80486796e+01 3 2.68450157e+01 2.32938321e+01 6.21202898e+00 | 2.68450157e+01 2.32938321e+01 6.21202898e+00 4 7.40357629e+00 -1.35328690e+01 1.72815214e+01 | 7.40357629e+00 -1.35328690e+01 1.72815214e+01 5 -1.82489284e+01 1.65775459e+01 -2.95395142e+01 | -1.82489284e+01 1.65775459e+01 -2.95395142e+01 6 -1.16513704e+01 -5.48676780e+00 -1.12414288e+01 | -1.16513704e+01 -5.48676780e+00 -1.12414288e+01 7 -5.87422911e+01 1.17971963e+02 -6.08251210e+01 | -5.87422911e+01 1.17971963e+02 -6.08251210e+01 8 -7.80847664e+00 -6.66422572e+00 -1.51530522e+01 | -7.80847664e+00 -6.66422572e+00 -1.51530522e+01 9 -6.33033487e+01 3.88491160e+01 -3.37294530e+01 | -6.33033487e+01 3.88491160e+01 -3.37294530e+01 10 1.13799248e+00 -2.43839676e-01 -7.13535297e+00 | 1.13799248e+00 -2.43839676e-01 -7.13535297e+00 11 8.75635848e+00 1.26553606e-01 -2.07467395e+00 | 8.75635848e+00 1.26553606e-01 -2.07467395e+00 12 7.45863628e+01 -5.80219889e+01 3.45081011e+01 | 7.45863628e+01 -5.80219889e+01 3.45081011e+01 13 9.26929995e+00 -1.92827997e-01 2.37356123e+00 | 9.26929995e+00 -1.92827997e-01 2.37356123e+00 14 -8.43488702e+00 1.70117469e+01 -6.22957716e+00 | -8.43488702e+00 1.70117469e+01 -6.22957716e+00 15 -4.68653342e+00 1.23368403e+01 -4.49538004e+00 | -4.68653342e+00 1.23368403e+01 -4.49538004e+00 16 -5.38407474e+00 -7.02728697e+00 -4.62414834e+00 | -5.38407474e+00 -7.02728697e+00 -4.62414834e+00 17 4.19023718e-01 -1.05259805e+01 1.38067477e+01 | 4.19023718e-01 -1.05259805e+01 1.38067477e+01 18 9.82127825e+00 9.87349496e+00 -1.73834245e+01 | 9.82127825e+00 9.87349496e+00 -1.73834245e+01 19 -7.55593178e+01 4.92728926e+01 -5.17844514e+01 | -7.55593178e+01 4.92728926e+01 -5.17844514e+01 20 7.33143223e+00 1.43042612e+01 -9.45544834e+00 | 7.33143223e+00 1.43042612e+01 -9.45544834e+00 21 2.59712315e+00 1.38050469e+01 -2.70414036e+01 | 2.59712315e+00 1.38050469e+01 -2.70414036e+01 22 -1.09766068e+01 1.04607974e+00 3.15390380e-01 | -1.09766068e+01 1.04607974e+00 3.15390380e-01 23 -3.07316484e+00 1.35747249e+01 -2.37695902e+00 | -3.07316484e+00 1.35747249e+01 -2.37695902e+00 24 -4.26048094e+00 -2.45666914e+00 -5.60041021e+00 | -4.26048094e+00 -2.45666914e+00 -5.60041021e+00 25 -2.35374833e+01 2.52741817e+01 -2.26795105e+01 | -2.35374833e+01 2.52741817e+01 -2.26795105e+01 26 -7.24898001e+00 -1.71300671e+00 -5.43491520e+00 | -7.24898001e+00 -1.71300671e+00 -5.43491520e+00 27 7.85522955e+00 2.42623285e+00 5.16932363e+00 | 7.85522955e+00 2.42623285e+00 5.16932363e+00 28 9.26193901e+00 -3.89441031e+01 1.63127827e+01 | 9.26193901e+00 -3.89441031e+01 1.63127827e+01 29 2.16943093e+01 1.22981537e+01 6.84945172e+00 | 2.16943093e+01 1.22981537e+01 6.84945172e+00 30 7.23874954e+01 -4.42416813e+01 4.55144953e+01 | 7.23874954e+01 -4.42416813e+01 4.55144953e+01 31 -1.23934261e+01 2.01665655e+01 -6.39431363e+00 | -1.23934261e+01 2.01665655e+01 -6.39431363e+00 32 -1.53621116e+01 -1.24397833e+01 -1.55101931e+01 | -1.53621116e+01 -1.24397833e+01 -1.55101931e+01 33 8.59418958e+00 3.14033693e-02 1.93243575e+01 | 8.59418958e+00 3.14033693e-02 1.93243575e+01 34 5.51290140e+01 -1.21577126e+02 7.25336131e+01 | 5.51290140e+01 -1.21577126e+02 7.25336131e+01 35 -1.45216241e+00 -9.50721170e+00 9.42667070e+00 | -1.45216241e+00 -9.50721170e+00 9.42667070e+00 36 3.81840175e-01 -1.86567078e+00 2.81066466e+00 | 3.81840175e-01 -1.86567078e+00 2.81066466e+00 37 -3.20936113e+01 -5.95790157e+01 2.91084710e+01 | -3.20936113e+01 -5.95790157e+01 2.91084710e+01 38 -1.78593816e+01 -1.31121684e+01 -1.35778278e+01 | -1.78593816e+01 -1.31121684e+01 -1.35778278e+01 39 -1.47576729e+01 -1.45347775e+01 3.23729524e+01 | -1.47576729e+01 -1.45347775e+01 3.23729524e+01 40 5.49656724e+00 -2.96252685e+01 3.62966624e+01 | 5.49656724e+00 -2.96252685e+01 3.62966624e+01 41 -3.73414767e+01 5.60398606e+01 -3.17995555e+01 | -3.73414767e+01 5.60398606e+01 -3.17995555e+01 42 -7.38045403e+01 -9.42162842e+01 -7.38311305e+01 | -7.38045403e+01 -9.42162842e+01 -7.38311305e+01 43 9.07757103e+01 9.59046193e+01 8.42428678e+01 | 9.07757103e+01 9.59046193e+01 8.42428678e+01 44 3.81602739e+01 -6.58612164e+01 3.02576260e+01 | 3.81602739e+01 -6.58612164e+01 3.02576260e+01 45 3.47051482e+00 2.69244228e+00 5.00062905e+00 | 3.47051482e+00 2.69244228e+00 5.00062905e+00 46 2.11157840e+01 5.06426344e+01 -2.95418901e+01 | 2.11157840e+01 5.06426344e+01 -2.95418901e+01 47 9.54644162e+00 9.84791950e+00 7.10841803e+00 | 9.54644162e+00 9.84791950e+00 7.10841803e+00 48 -1.35070917e+01 7.94357066e+00 7.21511295e+00 | -1.35070917e+01 7.94357066e+00 7.21511295e+00 49 -1.87448907e+01 -9.32865819e+00 1.32531681e+01 | -1.87448907e+01 -9.32865819e+00 1.32531681e+01 50 -4.19371361e+00 -1.40820207e+01 -2.67082625e+01 | -4.19371361e+00 -1.40820207e+01 -2.67082625e+01 51 1.78674837e+01 3.05504422e+01 2.37671983e+01 | 1.78674837e+01 3.05504422e+01 2.37671983e+01 52 2.65054395e+01 3.00597429e+01 -1.57770008e+01 | 2.65054395e+01 3.00597429e+01 -1.57770008e+01 53 -1.82842770e+00 -3.64384902e+00 8.24956537e+00 | -1.82842770e+00 -3.64384902e+00 8.24956537e+00 54 -8.03394462e+00 -4.37824433e+00 -1.46956961e+00 | -8.03394462e+00 -4.37824433e+00 -1.46956961e+00 55 6.63655370e+00 5.66554748e+00 4.66458593e+00 | 6.63655370e+00 5.66554748e+00 4.66458593e+00 56 1.12276583e+01 -1.42422561e+01 1.67061526e+01 | 1.12276583e+01 -1.42422561e+01 1.67061526e+01 57 3.90919769e+01 -5.65596340e+01 -6.02661114e+01 | 3.90919769e+01 -5.65596340e+01 -6.02661114e+01 58 1.89446339e+01 -2.28902520e+00 9.77641558e+00 | 1.89446339e+01 -2.28902520e+00 9.77641558e+00 59 -2.36397279e-01 8.29665877e-01 -3.02182760e-01 | -2.36397279e-01 8.29665877e-01 -3.02182760e-01 60 -1.31553805e+01 -1.95486317e+01 -2.67643665e+01 | -1.31553805e+01 -1.95486317e+01 -2.67643665e+01 61 2.33598277e+01 1.39005369e+01 3.31266689e+01 | 2.33598277e+01 1.39005369e+01 3.31266689e+01 62 -3.66223399e+01 6.01518129e+01 6.74958345e+01 | -3.66223399e+01 6.01518129e+01 6.74958345e+01 63 3.34953630e+00 6.60194846e+00 4.96746953e+00 | 3.34953630e+00 6.60194846e+00 4.96746953e+00 ------------------------------------------------------------------------------------------------------------------------- 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") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [13, 58, 59, 51, 54, 10, 45, 15, 53, 30, 5, 35, 37, 0, 23, 7, 41, 57, 36, 38, 32, 27, 33, 14, 60, 63, 42, 21, 40, 44, 9, 61, 20, 22, 46, 11, 18, 12, 19, 43, 28, 16, 26, 39, 29, 6, 34, 49, 50, 47, 48, 3, 56, 8, 4, 62, 52, 17, 1, 2, 24, 31, 55, 25] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 711.550441293 V(r_1,...,r_N) = 711.550441293 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.49144347e+01 -2.76073015e+01 -3.59178887e+01 | -3.49144347e+01 -2.76073015e+01 -3.59178887e+01 1 2.28333488e+01 2.38479578e+01 2.19376728e+01 | 2.28333488e+01 2.38479578e+01 2.19376728e+01 2 -1.10656604e+01 -2.19986438e+01 -2.24191984e+01 | -1.10656604e+01 -2.19986438e+01 -2.24191984e+01 3 -1.63012654e+01 -1.19817563e+01 3.31687546e+01 | -1.63012654e+01 -1.19817563e+01 3.31687546e+01 4 1.01941846e+01 -1.49425142e+01 8.32147823e+00 | 1.01941846e+01 -1.49425142e+01 8.32147823e+00 5 -2.90406352e+01 3.21569496e+01 -1.78222775e+01 | -2.90406352e+01 3.21569496e+01 -1.78222775e+01 6 -4.30564167e+01 -2.17981271e+01 -2.17285229e+01 | -4.30564167e+01 -2.17981271e+01 -2.17285229e+01 7 7.28940018e+00 7.52550401e-01 4.08740732e+01 | 7.28940018e+00 7.52550401e-01 4.08740732e+01 8 -5.03590095e-01 -1.21196968e+00 -6.36396123e-01 | -5.03590095e-01 -1.21196968e+00 -6.36396123e-01 9 3.10484749e+01 -3.91123065e+01 -2.75225295e+01 | 3.10484749e+01 -3.91123065e+01 -2.75225295e+01 10 6.89820881e-01 5.94304439e-01 -1.23676449e+01 | 6.89820881e-01 5.94304439e-01 -1.23676449e+01 11 1.68359230e+01 -8.70098384e+00 -1.69546139e+01 | 1.68359230e+01 -8.70098384e+00 -1.69546139e+01 12 -8.19423786e+00 -5.43324465e+01 -1.38661072e+01 | -8.19423786e+00 -5.43324465e+01 -1.38661072e+01 13 2.67549603e+01 3.95627286e+01 -4.27012317e+00 | 2.67549603e+01 3.95627286e+01 -4.27012317e+00 14 -4.63081890e+01 2.98521180e+01 2.62858571e+01 | -4.63081890e+01 2.98521180e+01 2.62858571e+01 15 -9.82529131e+00 -3.09518249e+01 3.34935972e+01 | -9.82529131e+00 -3.09518249e+01 3.34935972e+01 16 -1.78080806e+01 -9.27757891e+00 -1.12718731e+01 | -1.78080806e+01 -9.27757891e+00 -1.12718731e+01 17 -2.01939892e+00 2.12327418e+01 -6.75056396e+00 | -2.01939892e+00 2.12327418e+01 -6.75056396e+00 18 -5.35544974e+00 7.88582992e-02 -1.75481592e+01 | -5.35544974e+00 7.88582992e-02 -1.75481592e+01 19 -1.20813697e+01 2.31464567e+01 -3.32972748e+00 | -1.20813697e+01 2.31464567e+01 -3.32972748e+00 20 6.79302986e+00 2.22338131e+01 2.11111176e+01 | 6.79302986e+00 2.22338131e+01 2.11111176e+01 21 -2.63938975e+00 -6.78858463e-01 1.87313640e+01 | -2.63938975e+00 -6.78858463e-01 1.87313640e+01 22 -7.57256207e+00 -1.54968099e+00 -1.78915758e+00 | -7.57256207e+00 -1.54968099e+00 -1.78915758e+00 23 2.03438954e-01 1.19790892e+01 -2.81359885e+00 | 2.03438954e-01 1.19790892e+01 -2.81359885e+00 24 5.75462115e+01 1.85880848e+01 -5.27620493e+01 | 5.75462115e+01 1.85880848e+01 -5.27620493e+01 25 -3.56448049e+00 -1.92420448e+01 -2.92511533e+01 | -3.56448049e+00 -1.92420448e+01 -2.92511533e+01 26 -5.56848445e+01 -3.23980091e+01 -2.97189718e+01 | -5.56848445e+01 -3.23980091e+01 -2.97189718e+01 27 6.40446051e+01 4.18199299e+01 1.47038972e+01 | 6.40446051e+01 4.18199299e+01 1.47038972e+01 28 4.03410187e+01 4.47608618e+00 -1.73174194e+01 | 4.03410187e+01 4.47608618e+00 -1.73174194e+01 29 5.91152589e+01 -4.49923153e+01 1.33075924e-01 | 5.91152589e+01 -4.49923153e+01 1.33075924e-01 30 -1.32730680e+01 2.62909759e+01 4.65420714e+00 | -1.32730680e+01 2.62909759e+01 4.65420714e+00 31 -1.91684690e+01 3.89831783e+01 -8.11857146e+00 | -1.91684690e+01 3.89831783e+01 -8.11857146e+00 32 -2.47837027e+00 -1.05257927e+00 -5.96646734e-01 | -2.47837027e+00 -1.05257927e+00 -5.96646734e-01 33 2.52263476e-01 -9.31633521e+00 -7.30537948e+00 | 2.52263476e-01 -9.31633521e+00 -7.30537948e+00 34 -1.53995227e+00 1.43612062e+01 -3.16664960e-01 | -1.53995227e+00 1.43612062e+01 -3.16664960e-01 35 -2.10876358e+01 -1.47467329e+01 1.50733641e+01 | -2.10876358e+01 -1.47467329e+01 1.50733641e+01 36 -5.80147454e+00 -1.56971139e+01 1.12505082e+01 | -5.80147454e+00 -1.56971139e+01 1.12505082e+01 37 -3.43741125e+01 -1.66169614e+01 1.84686185e+01 | -3.43741125e+01 -1.66169614e+01 1.84686185e+01 38 -3.10375598e+01 1.10560502e+01 -2.68087549e+01 | -3.10375598e+01 1.10560502e+01 -2.68087549e+01 39 2.67842611e+01 -1.30474393e+01 2.89642361e+01 | 2.67842611e+01 -1.30474393e+01 2.89642361e+01 40 3.17645010e+01 -3.31871250e+01 1.82710901e+01 | 3.17645010e+01 -3.31871250e+01 1.82710901e+01 41 -9.89545271e+01 7.65325142e+01 -6.12224744e+01 | -9.89545271e+01 7.65325142e+01 -6.12224744e+01 42 3.07233086e-01 5.80320127e+00 1.69709076e+01 | 3.07233086e-01 5.80320127e+00 1.69709076e+01 43 1.03493232e+02 -1.58506410e+02 -3.78920022e+01 | 1.03493232e+02 -1.58506410e+02 -3.78920022e+01 44 7.77062539e+01 -1.12886434e+02 3.46639610e+01 | 7.77062539e+01 -1.12886434e+02 3.46639610e+01 45 2.26162721e+01 2.70914659e+01 3.20994999e+01 | 2.26162721e+01 2.70914659e+01 3.20994999e+01 46 2.75049395e+01 -1.55497784e+01 -2.78320197e+01 | 2.75049395e+01 -1.55497784e+01 -2.78320197e+01 47 1.52160127e+01 3.64262951e+01 2.45957261e+01 | 1.52160127e+01 3.64262951e+01 2.45957261e+01 48 -4.34324494e+00 3.47059688e+00 2.85539772e+00 | -4.34324494e+00 3.47059688e+00 2.85539772e+00 49 -3.48795087e+01 4.61468563e+01 -5.06239139e+01 | -3.48795087e+01 4.61468563e+01 -5.06239139e+01 50 -4.00767169e+01 -2.02409028e+01 -4.41683511e+01 | -4.00767169e+01 -2.02409028e+01 -4.41683511e+01 51 4.88171535e+01 3.67004084e+01 2.82092831e+01 | 4.88171535e+01 3.67004084e+01 2.82092831e+01 52 1.68180708e+01 -7.41188950e+01 5.66368692e+01 | 1.68180708e+01 -7.41188950e+01 5.66368692e+01 53 -6.29192223e+00 -8.75050119e+00 3.38729983e+01 | -6.29192223e+00 -8.75050119e+00 3.38729983e+01 54 -5.02870264e+01 -2.52797886e+01 -3.56643385e+01 | -5.02870264e+01 -2.52797886e+01 -3.56643385e+01 55 3.42145893e+01 3.87199410e+01 4.59099265e+01 | 3.42145893e+01 3.87199410e+01 4.59099265e+01 56 7.07840648e+00 -2.11144623e+00 -2.28986942e+01 | 7.07840648e+00 -2.11144623e+00 -2.28986942e+01 57 4.09285485e+01 -3.47550482e+01 -4.72835168e+01 | 4.09285485e+01 -3.47550482e+01 -4.72835168e+01 58 -2.90620459e+01 2.96844621e+01 2.54471138e+01 | -2.90620459e+01 2.96844621e+01 2.54471138e+01 59 1.01402675e+01 1.00239464e+01 1.77809428e+01 | 1.01402675e+01 1.00239464e+01 1.77809428e+01 60 -9.59186836e+01 1.53443894e+02 3.96086759e+01 | -9.59186836e+01 1.53443894e+02 3.96086759e+01 61 1.90930449e+00 2.49249611e+00 4.32651007e+00 | 1.90930449e+00 2.49249611e+00 4.32651007e+00 62 -4.55890954e+01 3.47417740e+01 1.00165695e+01 | -4.55890954e+01 3.47417740e+01 1.00165695e+01 63 3.08577251e+01 3.43489224e+01 2.83520111e+01 | 3.08577251e+01 3.43489224e+01 2.83520111e+01 ------------------------------------------------------------------------------------------------------------------------- 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") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [15, 3, 55, 1, 12, 44, 61, 46, 63, 42, 29, 60, 4, 23, 39, 0, 33, 40, 30, 59, 62, 49, 38, 13, 57, 56, 53, 28, 27, 10, 18, 32, 31, 16, 37, 45, 48, 34, 22, 14, 17, 58, 9, 51, 5, 35, 7, 52, 36, 21, 54, 43, 47, 26, 50, 2, 25, 24, 41, 19, 11, 6, 20, 8] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 825.93136493 V(r_1,...,r_N) = 825.93136493 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.63565400e+01 -1.02034040e+02 -9.33840159e+01 | -5.63565400e+01 -1.02034040e+02 -9.33840159e+01 1 5.67233556e+01 1.00683070e+02 9.19513896e+01 | 5.67233556e+01 1.00683070e+02 9.19513896e+01 2 -3.55302225e+01 -4.96273518e+01 -4.43570743e+01 | -3.55302225e+01 -4.96273518e+01 -4.43570743e+01 3 3.60501227e+01 5.00399525e+01 8.00002330e+00 | 3.60501227e+01 5.00399525e+01 8.00002330e+00 4 -3.75962039e+01 -4.06449156e+01 -2.49241583e+01 | -3.75962039e+01 -4.06449156e+01 -2.49241583e+01 5 2.62142473e+00 -5.03550862e+00 -7.90017540e+01 | 2.62142473e+00 -5.03550862e+00 -7.90017540e+01 6 -2.05898430e+01 -1.36333549e+01 -1.04919855e+01 | -2.05898430e+01 -1.36333549e+01 -1.04919855e+01 7 -6.40441538e+01 -3.11931803e+01 1.09049976e+01 | -6.40441538e+01 -3.11931803e+01 1.09049976e+01 8 -1.06237313e+01 -7.56563008e+00 -1.00248767e+01 | -1.06237313e+01 -7.56563008e+00 -1.00248767e+01 9 -6.52523275e+01 3.64574638e+01 -3.38786900e+01 | -6.52523275e+01 3.64574638e+01 -3.38786900e+01 10 -1.12660594e+01 -7.92889496e+00 -4.53348648e+01 | -1.12660594e+01 -7.92889496e+00 -4.53348648e+01 11 1.79801037e+02 -1.56249574e+02 -6.51507640e+01 | 1.79801037e+02 -1.56249574e+02 -6.51507640e+01 12 4.63514425e+01 -6.93998846e+01 3.08374254e+01 | 4.63514425e+01 -6.93998846e+01 3.08374254e+01 13 3.26587766e+01 1.72896289e+00 7.70235253e+00 | 3.26587766e+01 1.72896289e+00 7.70235253e+00 14 3.86886855e+01 -1.15690123e+01 -2.94966242e+01 | 3.86886855e+01 -1.15690123e+01 -2.94966242e+01 15 8.83760847e+01 -5.05476812e+01 -6.02897584e+01 | 8.83760847e+01 -5.05476812e+01 -6.02897584e+01 16 -1.65697098e+00 -3.70892532e+00 -1.77599178e+00 | -1.65697098e+00 -3.70892532e+00 -1.77599178e+00 17 3.19068119e+00 -2.97963966e+01 -2.08920156e+01 | 3.19068119e+00 -2.97963966e+01 -2.08920156e+01 18 1.24072042e+01 1.07121374e+01 -1.54447765e+01 | 1.24072042e+01 1.07121374e+01 -1.54447765e+01 19 -1.32499006e+01 2.89308640e+01 -2.15687503e+01 | -1.32499006e+01 2.89308640e+01 -2.15687503e+01 20 -2.47892357e+01 1.81690600e+01 -5.61022195e+01 | -2.47892357e+01 1.81690600e+01 -5.61022195e+01 21 -6.21609236e+01 -1.60193520e+01 6.52128782e+01 | -6.21609236e+01 -1.60193520e+01 6.52128782e+01 22 -2.90199509e+01 1.33873972e+01 2.66561052e+01 | -2.90199509e+01 1.33873972e+01 2.66561052e+01 23 -1.26935898e+01 2.86236381e+01 -2.09969986e+01 | -1.26935898e+01 2.86236381e+01 -2.09969986e+01 24 -9.68095495e+00 -1.30158885e+01 -9.82191682e+00 | -9.68095495e+00 -1.30158885e+01 -9.82191682e+00 25 -4.18544033e+00 -2.90630886e+01 1.76995107e+01 | -4.18544033e+00 -2.90630886e+01 1.76995107e+01 26 -9.99169073e+00 2.66298575e+01 -3.45255415e+01 | -9.99169073e+00 2.66298575e+01 -3.45255415e+01 27 2.80088707e+01 1.38656628e+01 5.04018617e+00 | 2.80088707e+01 1.38656628e+01 5.04018617e+00 28 -1.42771526e+02 1.90244385e+02 7.96134410e+01 | -1.42771526e+02 1.90244385e+02 7.96134410e+01 29 6.40945505e+01 -3.01957444e+01 -4.01926684e+01 | 6.40945505e+01 -3.01957444e+01 -4.01926684e+01 30 1.03720422e+02 6.58780630e+01 -5.13044296e+01 | 1.03720422e+02 6.58780630e+01 -5.13044296e+01 31 -5.03740778e+01 5.23572474e+01 -1.27224494e+01 | -5.03740778e+01 5.23572474e+01 -1.27224494e+01 32 -1.95636794e+01 -1.71853454e+01 -1.34177199e+01 | -1.95636794e+01 -1.71853454e+01 -1.34177199e+01 33 5.39532672e-01 -1.14959036e+00 2.12485855e+01 | 5.39532672e-01 -1.14959036e+00 2.12485855e+01 34 -1.69861185e+01 1.61863677e+01 5.34968750e+01 | -1.69861185e+01 1.61863677e+01 5.34968750e+01 35 2.47091199e+01 -4.82527405e+00 2.08337980e+01 | 2.47091199e+01 -4.82527405e+00 2.08337980e+01 36 -1.47494717e+01 -8.20686719e+01 -1.40641339e+00 | -1.47494717e+01 -8.20686719e+01 -1.40641339e+00 37 8.40001137e+00 7.59115379e+01 1.04657083e+01 | 8.40001137e+00 7.59115379e+01 1.04657083e+01 38 -4.20376725e+01 -2.85805412e+01 -2.04174857e+01 | -4.20376725e+01 -2.85805412e+01 -2.04174857e+01 39 3.10549265e+01 2.90484806e+01 3.26142430e+01 | 3.10549265e+01 2.90484806e+01 3.26142430e+01 40 6.50443986e+01 -4.82921050e+01 6.23676585e+01 | 6.50443986e+01 -4.82921050e+01 6.23676585e+01 41 6.33243308e+01 -4.82474179e+01 -4.52705592e+01 | 6.33243308e+01 -4.82474179e+01 -4.52705592e+01 42 -1.45704743e+00 1.22741794e+01 4.74444663e+00 | -1.45704743e+00 1.22741794e+01 4.74444663e+00 43 1.84118484e+01 -2.83256903e+01 -1.85655761e+01 | 1.84118484e+01 -2.83256903e+01 -1.85655761e+01 44 -6.43394623e+00 -5.63757899e+01 -1.34987854e+01 | -6.43394623e+00 -5.63757899e+01 -1.34987854e+01 45 2.03091677e+01 5.11514377e+01 2.23712739e+01 | 2.03091677e+01 5.11514377e+01 2.23712739e+01 46 -7.84522821e+01 2.56846399e+01 4.21723666e+01 | -7.84522821e+01 2.56846399e+01 4.21723666e+01 47 2.18663321e+00 2.52194235e+01 2.18068349e+01 | 2.18663321e+00 2.52194235e+01 2.18068349e+01 48 -2.95873664e+01 -3.43534567e+00 3.62633044e+00 | -2.95873664e+01 -3.43534567e+00 3.62633044e+00 49 -3.69956377e+01 2.85908804e+01 -4.99676061e+01 | -3.69956377e+01 2.85908804e+01 -4.99676061e+01 50 -1.43593636e+02 -1.45012214e+02 -7.93897091e+01 | -1.43593636e+02 -1.45012214e+02 -7.93897091e+01 51 1.62281045e+02 1.55367721e+02 1.00518271e+02 | 1.62281045e+02 1.55367721e+02 1.00518271e+02 52 1.78121824e+01 -3.51295533e+01 3.79105123e+01 | 1.78121824e+01 -3.51295533e+01 3.79105123e+01 53 2.94629441e+01 1.35890571e+01 3.80874538e+01 | 2.94629441e+01 1.35890571e+01 3.80874538e+01 54 -5.31536120e+01 -5.26241365e+00 -3.89363626e+01 | -5.31536120e+01 -5.26241365e+00 -3.89363626e+01 55 3.57806425e+01 2.51493231e+01 5.33495055e+01 | 3.57806425e+01 2.51493231e+01 5.33495055e+01 56 -6.85357267e+01 4.92378097e+01 8.59558104e+01 | -6.85357267e+01 4.92378097e+01 8.59558104e+01 57 -2.55992409e+01 -5.36262201e+00 -1.69488180e+01 | -2.55992409e+01 -5.36262201e+00 -1.69488180e+01 58 -6.20120911e+00 -1.42149675e+01 2.94358211e+01 | -6.20120911e+00 -1.42149675e+01 2.94358211e+01 59 2.59281551e+01 2.63310087e+01 2.78031268e+01 | 2.59281551e+01 2.63310087e+01 2.78031268e+01 60 -4.14768934e+00 -1.44942613e+01 2.82662522e+00 | -4.14768934e+00 -1.44942613e+01 2.82662522e+00 61 2.47020062e+01 1.33553090e+01 3.50984455e+01 | 2.47020062e+01 1.33553090e+01 3.50984455e+01 62 -3.61377000e+01 -9.24910660e-01 2.07732991e+00 | -3.61377000e+01 -9.24910660e-01 2.07732991e+00 63 2.28257760e+01 2.13102008e+01 2.70720275e+01 | 2.28257760e+01 2.13102008e+01 2.70720275e+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") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [1, 0, 51, 24, 23, 61, 29, 13, 58, 11, 47, 9, 20, 7, 49, 30, 36, 45, 53, 48, 12, 28, 57, 4, 3, 26, 25, 41, 21, 6, 15, 32, 31, 56, 44, 46, 16, 63, 40, 55, 38, 27, 59, 60, 34, 17, 35, 10, 19, 14, 52, 2, 50, 18, 62, 39, 33, 22, 8, 42, 43, 5, 54, 37] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1818.72042794 V(r_1,...,r_N) = 1818.72042794 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.33059260e+01 -2.14546918e+01 -9.74232966e+00 | -1.33059260e+01 -2.14546918e+01 -9.74232966e+00 1 8.78531300e+01 -2.08123510e+01 -2.20939685e+01 | 8.78531300e+01 -2.08123510e+01 -2.20939685e+01 2 3.03948553e+01 1.97566365e+01 -5.22926648e+01 | 3.03948553e+01 1.97566365e+01 -5.22926648e+01 3 -1.94573634e+01 -2.04064886e+01 8.70110802e+00 | -1.94573634e+01 -2.04064886e+01 8.70110802e+00 4 -6.38961517e+00 -2.81325142e+01 7.27443015e-01 | -6.38961517e+00 -2.81325142e+01 7.27443015e-01 5 -2.21845166e+02 1.05727752e+02 -4.45572253e+01 | -2.21845166e+02 1.05727752e+02 -4.45572253e+01 6 -1.31977852e+02 2.08703670e+01 5.28205833e+01 | -1.31977852e+02 2.08703670e+01 5.28205833e+01 7 -8.71229912e-01 -1.07480929e+01 -3.99487414e+00 | -8.71229912e-01 -1.07480929e+01 -3.99487414e+00 8 -1.03224497e+01 -1.24414444e+01 -3.35281433e+01 | -1.03224497e+01 -1.24414444e+01 -3.35281433e+01 9 -6.79778636e+01 1.41142029e+02 -1.34061867e+02 | -6.79778636e+01 1.41142029e+02 -1.34061867e+02 10 -6.17916431e+01 -1.28578030e+02 -1.46702793e+02 | -6.17916431e+01 -1.28578030e+02 -1.46702793e+02 11 1.01370924e+02 1.45767889e+02 7.71493020e+01 | 1.01370924e+02 1.45767889e+02 7.71493020e+01 12 9.72477958e+01 -2.26144643e+02 8.97751477e+01 | 9.72477958e+01 -2.26144643e+02 8.97751477e+01 13 6.96393262e+01 -9.77534262e+00 1.11257202e+01 | 6.96393262e+01 -9.77534262e+00 1.11257202e+01 14 6.49400562e-02 6.34998187e+01 -4.58285676e+01 | 6.49400562e-02 6.34998187e+01 -4.58285676e+01 15 -4.60578917e+01 -4.52561694e+01 -2.75281541e+01 | -4.60578917e+01 -4.52561694e+01 -2.75281541e+01 16 -2.32723626e+02 -1.11924115e+02 -3.21986440e+02 | -2.32723626e+02 -1.11924115e+02 -3.21986440e+02 17 1.91144972e+02 6.87408443e+01 3.05446429e+02 | 1.91144972e+02 6.87408443e+01 3.05446429e+02 18 3.22968047e+01 3.59628066e+01 -2.92384092e+01 | 3.22968047e+01 3.59628066e+01 -2.92384092e+01 19 -1.53716076e+01 2.37700394e+01 -1.61167761e+01 | -1.53716076e+01 2.37700394e+01 -1.61167761e+01 20 -4.25832171e+01 -5.00573999e+01 -9.78875909e+01 | -4.25832171e+01 -5.00573999e+01 -9.78875909e+01 21 1.01455763e+02 -1.53553459e+01 6.97281943e+01 | 1.01455763e+02 -1.53553459e+01 6.97281943e+01 22 -7.95051614e+01 -3.42816263e+01 -4.40998700e+01 | -7.95051614e+01 -3.42816263e+01 -4.40998700e+01 23 -3.15389825e+01 1.44769916e+02 1.25191483e+00 | -3.15389825e+01 1.44769916e+02 1.25191483e+00 24 1.45603917e+01 -3.99993489e+00 -3.42498175e+01 | 1.45603917e+01 -3.99993489e+00 -3.42498175e+01 25 2.92987021e+02 -4.16719537e+02 -2.06676110e+02 | 2.92987021e+02 -4.16719537e+02 -2.06676110e+02 26 -5.47061160e+01 2.86045754e+01 -9.77878828e+01 | -5.47061160e+01 2.86045754e+01 -9.77878828e+01 27 7.51035793e+01 -1.70277067e+01 8.45568341e+01 | 7.51035793e+01 -1.70277067e+01 8.45568341e+01 28 5.27590181e+01 3.33302729e+01 -4.88172010e+01 | 5.27590181e+01 3.33302729e+01 -4.88172010e+01 29 5.35408515e+01 2.41740006e+01 7.67034393e+00 | 5.35408515e+01 2.41740006e+01 7.67034393e+00 30 -3.02257454e+02 3.98058744e+02 1.97982156e+02 | -3.02257454e+02 3.98058744e+02 1.97982156e+02 31 -6.00096083e+01 9.25956986e+01 -1.07484632e+01 | -6.00096083e+01 9.25956986e+01 -1.07484632e+01 32 -4.51442312e+01 -3.84256400e+01 -8.96754040e+01 | -4.51442312e+01 -3.84256400e+01 -8.96754040e+01 33 3.57439090e+01 8.61107018e+00 7.56470276e+01 | 3.57439090e+01 8.61107018e+00 7.56470276e+01 34 -2.61402291e+02 -1.74760216e+02 -9.32367811e+01 | -2.61402291e+02 -1.74760216e+02 -9.32367811e+01 35 2.47913771e+02 1.53328381e+02 1.06792829e+02 | 2.47913771e+02 1.53328381e+02 1.06792829e+02 36 5.27490489e+00 -1.30120546e+01 1.63686638e+00 | 5.27490489e+00 -1.30120546e+01 1.63686638e+00 37 -1.75246342e+02 -1.82272222e+02 5.03365258e+02 | -1.75246342e+02 -1.82272222e+02 5.03365258e+02 38 -2.56532082e+01 1.65656525e+01 1.30566731e+01 | -2.56532082e+01 1.65656525e+01 1.30566731e+01 39 -2.42830013e+01 -5.11020418e+01 5.59927497e+01 | -2.42830013e+01 -5.11020418e+01 5.59927497e+01 40 1.40505162e+02 -1.78872343e+02 1.13013349e+02 | 1.40505162e+02 -1.78872343e+02 1.13013349e+02 41 -1.03416944e+02 1.73171290e+01 -1.11571973e+02 | -1.03416944e+02 1.73171290e+01 -1.11571973e+02 42 1.74579046e+01 4.54359481e+01 2.51322793e+00 | 1.74579046e+01 4.54359481e+01 2.51322793e+00 43 4.21594916e+01 -1.99151390e+00 3.59893976e+01 | 4.21594916e+01 -1.99151390e+00 3.59893976e+01 44 7.39193045e+01 -9.75898059e+01 1.58698334e+02 | 7.39193045e+01 -9.75898059e+01 1.58698334e+02 45 1.90484989e+01 1.01414872e+01 1.38641442e+01 | 1.90484989e+01 1.01414872e+01 1.38641442e+01 46 1.74608907e+02 1.81863083e+02 -4.86577105e+02 | 1.74608907e+02 1.81863083e+02 -4.86577105e+02 47 -1.71759092e+00 -1.66258706e+01 1.76052290e+01 | -1.71759092e+00 -1.66258706e+01 1.76052290e+01 48 -1.02216433e+02 -4.06444068e+01 -4.10471746e+01 | -1.02216433e+02 -4.06444068e+01 -4.10471746e+01 49 6.33284888e+01 3.87348279e+01 4.12664393e+01 | 6.33284888e+01 3.87348279e+01 4.12664393e+01 50 6.04615597e+01 -1.06894027e+01 3.47707447e+01 | 6.04615597e+01 -1.06894027e+01 3.47707447e+01 51 -5.81302442e+00 4.67694300e+01 5.21562503e+00 | -5.81302442e+00 4.67694300e+01 5.21562503e+00 52 -2.00329473e+02 -2.74114999e+02 -1.92343464e+02 | -2.00329473e+02 -2.74114999e+02 -1.92343464e+02 53 2.20520167e+02 2.90836278e+02 2.18166152e+02 | 2.20520167e+02 2.90836278e+02 2.18166152e+02 54 -2.77320098e+01 2.71897142e+01 2.76536862e+01 | -2.77320098e+01 2.71897142e+01 2.76536862e+01 55 -1.16186708e+01 7.43988314e+00 9.68402356e+00 | -1.16186708e+01 7.43988314e+00 9.68402356e+00 56 -4.88102451e+01 4.38695455e+01 3.39242925e+01 | -4.88102451e+01 4.38695455e+01 3.39242925e+01 57 -1.91856439e+02 1.74470631e+02 -1.47759150e+02 | -1.91856439e+02 1.74470631e+02 -1.47759150e+02 58 5.35616252e+01 -4.12110097e+01 4.45851298e+01 | 5.35616252e+01 -4.12110097e+01 4.45851298e+01 59 3.46187966e+00 3.44704467e+00 5.29249186e+00 | 3.46187966e+00 3.44704467e+00 5.29249186e+00 60 1.97736539e+02 -1.70438515e+02 1.47635506e+02 | 1.97736539e+02 -1.70438515e+02 1.47635506e+02 61 2.72819327e+01 1.72659876e+01 1.35032729e+01 | 2.72819327e+01 1.72659876e+01 1.35032729e+01 62 3.85775288e+01 3.38035597e+01 2.34178786e+00 | 3.85775288e+01 3.38035597e+01 2.34178786e+00 63 1.95173032e+00 1.00443373e+00 1.00078437e+00 | 1.95173032e+00 1.00443373e+00 1.00078437e+00 ------------------------------------------------------------------------------------------------------------------------- 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") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [43, 40, 46, 18, 30, 24, 8, 34, 6, 45, 36, 59, 26, 50, 56, 52, 22, 63, 3, 27, 47, 33, 16, 38, 5, 31, 12, 19, 58, 41, 4, 25, 62, 21, 7, 37, 10, 35, 23, 55, 1, 29, 54, 0, 49, 9, 2, 20, 57, 44, 13, 61, 15, 60, 42, 39, 14, 48, 28, 11, 53, 51, 32, 17] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 1671.17064881 V(r_1,...,r_N) = 1671.17064881 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -7.39878664e+01 -7.12789709e+01 -9.40321116e+01 | -7.39878664e+01 -7.12789709e+01 -9.40321116e+01 1 7.21480387e+01 5.28776399e+01 7.11073806e+01 | 7.21480387e+01 5.28776399e+01 7.11073806e+01 2 -6.62025437e+00 -2.09524978e+01 -3.23389166e+01 | -6.62025437e+00 -2.09524978e+01 -3.23389166e+01 3 3.24739288e+01 -6.21852954e+01 -4.67787899e+01 | 3.24739288e+01 -6.21852954e+01 -4.67787899e+01 4 -1.82879913e+01 -4.51936820e+01 -2.45511776e+01 | -1.82879913e+01 -4.51936820e+01 -2.45511776e+01 5 -5.83556601e+01 -6.89333880e+01 4.06240936e+01 | -5.83556601e+01 -6.89333880e+01 4.06240936e+01 6 -2.08525966e+01 1.04632978e+01 1.21021196e+01 | -2.08525966e+01 1.04632978e+01 1.21021196e+01 7 6.16677951e+01 1.45862054e+01 -7.80466631e+01 | 6.16677951e+01 1.45862054e+01 -7.80466631e+01 8 -2.10240597e+01 -4.34047586e+01 -4.35491648e+01 | -2.10240597e+01 -4.34047586e+01 -4.35491648e+01 9 1.41521129e+01 3.04682577e+01 -4.96418247e+00 | 1.41521129e+01 3.04682577e+01 -4.96418247e+00 10 -4.02982864e-01 -1.87631099e+01 -3.54984927e+01 | -4.02982864e-01 -1.87631099e+01 -3.54984927e+01 11 1.23683580e+02 -5.94260899e+01 -1.09616213e+02 | 1.23683580e+02 -5.94260899e+01 -1.09616213e+02 12 2.27247272e+01 -4.39061255e+01 1.36131421e+01 | 2.27247272e+01 -4.39061255e+01 1.36131421e+01 13 1.15472398e+02 -4.09680665e+01 -1.08967312e+02 | 1.15472398e+02 -4.09680665e+01 -1.08967312e+02 14 4.55035201e+01 3.57601982e+01 -8.12247281e+01 | 4.55035201e+01 3.57601982e+01 -8.12247281e+01 15 9.00517776e+01 -5.46974606e+01 -3.95102637e+01 | 9.00517776e+01 -5.46974606e+01 -3.95102637e+01 16 -2.24593275e+01 -2.60136732e+00 -1.28706062e+01 | -2.24593275e+01 -2.60136732e+00 -1.28706062e+01 17 -4.88860450e+01 1.54345637e+01 -7.61554274e+00 | -4.88860450e+01 1.54345637e+01 -7.61554274e+00 18 1.84043912e+01 2.25228362e+01 -3.55151299e+01 | 1.84043912e+01 2.25228362e+01 -3.55151299e+01 19 -7.42407140e+00 3.50266780e+01 -7.12101180e+00 | -7.42407140e+00 3.50266780e+01 -7.12101180e+00 20 -5.22201131e+01 4.77225457e+01 1.64219499e+01 | -5.22201131e+01 4.77225457e+01 1.64219499e+01 21 -2.87741069e+02 1.13217573e+02 -2.18300023e+02 | -2.87741069e+02 1.13217573e+02 -2.18300023e+02 22 -2.89833855e+01 -3.20923618e+00 -1.47172204e+01 | -2.89833855e+01 -3.20923618e+00 -1.47172204e+01 23 -1.39294671e+00 4.41996798e+01 -9.42265314e+00 | -1.39294671e+00 4.41996798e+01 -9.42265314e+00 24 -2.95656003e+01 -1.23671204e+01 -6.05795169e+01 | -2.95656003e+01 -1.23671204e+01 -6.05795169e+01 25 -5.73924638e+00 1.98026360e+01 3.55004721e+00 | -5.73924638e+00 1.98026360e+01 3.55004721e+00 26 -4.16335414e+01 -8.04963808e+01 -9.45067248e+01 | -4.16335414e+01 -8.04963808e+01 -9.45067248e+01 27 7.63630752e+01 1.32445975e+02 5.48449474e+01 | 7.63630752e+01 1.32445975e+02 5.48449474e+01 28 -5.43691995e+01 2.55858198e+01 1.30699042e+02 | -5.43691995e+01 2.55858198e+01 1.30699042e+02 29 3.66528792e+01 7.08539417e-01 4.94575996e+00 | 3.66528792e+01 7.08539417e-01 4.94575996e+00 30 -2.72361967e+00 3.62357673e+01 -5.47475482e+01 | -2.72361967e+00 3.62357673e+01 -5.47475482e+01 31 3.30827669e+01 6.73883120e+01 1.86283477e+01 | 3.30827669e+01 6.73883120e+01 1.86283477e+01 32 -2.26008021e+01 -1.47970518e+01 -1.93367194e+01 | -2.26008021e+01 -1.47970518e+01 -1.93367194e+01 33 -3.98151175e+01 1.23490433e+02 -1.09286804e+02 | -3.98151175e+01 1.23490433e+02 -1.09286804e+02 34 -5.69151964e+01 -2.42017665e+01 -6.23443322e+00 | -5.69151964e+01 -2.42017665e+01 -6.23443322e+00 35 -1.79825704e+01 -8.59575307e+00 2.85874376e+01 | -1.79825704e+01 -8.59575307e+00 2.85874376e+01 36 5.37034077e+01 -1.58484819e+02 1.30920354e+02 | 5.37034077e+01 -1.58484819e+02 1.30920354e+02 37 -1.32820470e+01 -5.80797079e+00 2.34508658e+01 | -1.32820470e+01 -5.80797079e+00 2.34508658e+01 38 -3.19670876e+01 6.97399038e+00 1.03468825e+01 | -3.19670876e+01 6.97399038e+00 1.03468825e+01 39 -4.94814920e+00 2.33122666e+00 2.41969176e+01 | -4.94814920e+00 2.33122666e+00 2.41969176e+01 40 -1.73979631e+02 -2.24781869e+02 -1.83510438e+02 | -1.73979631e+02 -2.24781869e+02 -1.83510438e+02 41 2.03342878e+02 1.30349009e+02 2.11338436e+02 | 2.03342878e+02 1.30349009e+02 2.11338436e+02 42 -6.47603592e+01 4.42654315e+01 1.04398446e+02 | -6.47603592e+01 4.42654315e+01 1.04398446e+02 43 3.88887661e+01 -3.04387905e+01 -4.18830044e+01 | 3.88887661e+01 -3.04387905e+01 -4.18830044e+01 44 -7.42450626e+01 -6.87905880e+01 3.32992992e+00 | -7.42450626e+01 -6.87905880e+01 3.32992992e+00 45 1.00096489e+02 4.81470381e+01 2.03780200e+01 | 1.00096489e+02 4.81470381e+01 2.03780200e+01 46 1.62015356e+01 -2.29137307e+01 6.87009105e+01 | 1.62015356e+01 -2.29137307e+01 6.87009105e+01 47 -2.07448108e+01 -3.36456669e+01 3.83927433e+01 | -2.07448108e+01 -3.36456669e+01 3.83927433e+01 48 -1.15248203e+02 -1.74929964e+01 5.84061728e+01 | -1.15248203e+02 -1.74929964e+01 5.84061728e+01 49 -1.52305309e+02 -7.26480795e+01 1.14961582e+02 | -1.52305309e+02 -7.26480795e+01 1.14961582e+02 50 6.33198196e+01 5.28005842e+01 -1.12546005e+02 | 6.33198196e+01 5.28005842e+01 -1.12546005e+02 51 3.69482904e+01 8.26650514e+01 2.22479133e+01 | 3.69482904e+01 8.26650514e+01 2.22479133e+01 52 -3.92180578e+01 -3.34167714e+00 6.15472330e+01 | -3.92180578e+01 -3.34167714e+00 6.15472330e+01 53 -6.13261394e+01 -1.45717826e+01 6.43142387e+01 | -6.13261394e+01 -1.45717826e+01 6.43142387e+01 54 -1.03905220e+02 -3.54315539e+01 -5.33988400e+01 | -1.03905220e+02 -3.54315539e+01 -5.33988400e+01 55 9.07876962e+01 4.74590755e+01 6.96504689e+01 | 9.07876962e+01 4.74590755e+01 6.96504689e+01 56 2.42759330e+02 -6.57078229e+01 1.89466181e+02 | 2.42759330e+02 -6.57078229e+01 1.89466181e+02 57 6.44099511e+01 3.22951403e+01 5.76355109e+01 | 6.44099511e+01 3.22951403e+01 5.76355109e+01 58 1.11969892e+01 1.49207174e+01 7.53945075e+00 | 1.11969892e+01 1.49207174e+01 7.53945075e+00 59 1.00707353e+01 1.60898263e+01 9.37399338e+00 | 1.00707353e+01 1.60898263e+01 9.37399338e+00 60 -2.17572107e+01 1.67116397e+01 -3.70382136e+01 | -2.17572107e+01 1.67116397e+01 -3.70382136e+01 61 4.67061078e+01 4.30893008e+01 8.37501322e+01 | 4.67061078e+01 4.30893008e+01 8.37501322e+01 62 -5.70750293e+00 -1.18712118e+02 -1.07693980e+02 | -5.70750293e+00 -1.18712118e+02 -1.07693980e+02 63 8.25650678e+01 1.82712597e+02 1.15931781e+02 | 8.25650678e+01 1.82712597e+02 1.15931781e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zn (Configuration in file "config-Zn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [38, 7, 55, 11, 14, 23, 43, 1, 47, 60, 25, 3, 13, 12, 4, 22, 24, 57, 36, 39, 44, 61, 15, 5, 16, 10, 28, 40, 26, 34, 37, 62, 33, 32, 29, 48, 18, 30, 0, 19, 27, 59, 63, 6, 20, 53, 51, 8, 35, 52, 56, 46, 49, 45, 58, 2, 50, 17, 54, 41, 9, 21, 31, 42] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 184.443576551 V(r_1,...,r_N) = 184.443576551 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.57973661e-01 -1.37612358e+00 -5.74669557e-01 | -4.57973661e-01 -1.37612358e+00 -5.74669557e-01 1 2.80277847e+00 -1.09254382e+01 -9.97998574e+00 | 2.80277847e+00 -1.09254382e+01 -9.97998574e+00 2 -2.93055694e+01 -5.38192917e+01 -2.31165285e+01 | -2.93055694e+01 -5.38192917e+01 -2.31165285e+01 3 2.41627560e+01 4.06144297e+01 1.95993996e+01 | 2.41627560e+01 4.06144297e+01 1.95993996e+01 4 -9.56472594e+00 -1.02987378e+01 -6.52086412e+00 | -9.56472594e+00 -1.02987378e+01 -6.52086412e+00 5 5.25157214e-02 -1.00817363e+00 5.71692505e+00 | 5.25157214e-02 -1.00817363e+00 5.71692505e+00 6 -1.14686992e+01 7.16453209e+00 7.74506561e+00 | -1.14686992e+01 7.16453209e+00 7.74506561e+00 7 3.10021255e+00 2.67146907e+00 5.59992937e+00 | 3.10021255e+00 2.67146907e+00 5.59992937e+00 8 -2.00729426e+01 -1.68660391e+01 -1.25251882e+01 | -2.00729426e+01 -1.68660391e+01 -1.25251882e+01 9 5.08481855e+00 -5.65268714e+00 4.28375583e+01 | 5.08481855e+00 -5.65268714e+00 4.28375583e+01 10 1.46101787e+01 2.49739683e+01 -3.19216987e+01 | 1.46101787e+01 2.49739683e+01 -3.19216987e+01 11 4.27279807e+01 -2.14363658e+01 -2.45175341e+01 | 4.27279807e+01 -2.14363658e+01 -2.45175341e+01 12 3.70721563e-01 -1.38435895e+00 2.90207950e+00 | 3.70721563e-01 -1.38435895e+00 2.90207950e+00 13 1.15778122e+01 -4.61353693e+00 -7.14230289e+00 | 1.15778122e+01 -4.61353693e+00 -7.14230289e+00 14 9.03028084e+00 7.10903459e+00 -1.02975762e+01 | 9.03028084e+00 7.10903459e+00 -1.02975762e+01 15 -7.29406974e+00 2.34289734e+01 -1.55232853e+01 | -7.29406974e+00 2.34289734e+01 -1.55232853e+01 16 -7.15926269e+00 -6.22415848e+00 -5.96730923e+00 | -7.15926269e+00 -6.22415848e+00 -5.96730923e+00 17 -2.26531655e+00 4.94799913e+00 6.11032481e+00 | -2.26531655e+00 4.94799913e+00 6.11032481e+00 18 1.78398161e+00 2.53205531e+00 -4.95976882e+00 | 1.78398161e+00 2.53205531e+00 -4.95976882e+00 19 1.52539960e+00 6.05292211e-01 1.07843273e+00 | 1.52539960e+00 6.05292211e-01 1.07843273e+00 20 2.78646671e+00 4.66464833e+00 1.09540197e+01 | 2.78646671e+00 4.66464833e+00 1.09540197e+01 21 -3.02953720e+01 2.52568443e+01 -4.35770715e+01 | -3.02953720e+01 2.52568443e+01 -4.35770715e+01 22 -3.12261703e+00 9.76173630e-01 -7.25272726e-01 | -3.12261703e+00 9.76173630e-01 -7.25272726e-01 23 -1.46089448e+01 7.84734173e+00 -8.02013781e+00 | -1.46089448e+01 7.84734173e+00 -8.02013781e+00 24 1.52254366e+01 6.85211890e+00 -8.21071117e+00 | 1.52254366e+01 6.85211890e+00 -8.21071117e+00 25 1.67519819e+01 -1.27742442e+01 -2.90349100e+01 | 1.67519819e+01 -1.27742442e+01 -2.90349100e+01 26 -6.12316969e+00 -1.34496013e+01 -2.48058676e+01 | -6.12316969e+00 -1.34496013e+01 -2.48058676e+01 27 8.20123181e+00 1.54804063e+01 2.37338721e+01 | 8.20123181e+00 1.54804063e+01 2.37338721e+01 28 -4.72092104e+01 -3.93788104e+00 1.37824410e+01 | -4.72092104e+01 -3.93788104e+00 1.37824410e+01 29 1.32713927e+01 1.58289369e+01 1.72589688e+01 | 1.32713927e+01 1.58289369e+01 1.72589688e+01 30 -2.90581987e+01 1.95287479e+01 2.14909352e+01 | -2.90581987e+01 1.95287479e+01 2.14909352e+01 31 -1.12247735e+00 1.04894507e+00 -1.06414085e+00 | -1.12247735e+00 1.04894507e+00 -1.06414085e+00 32 -5.27135674e-01 -1.02289798e+00 -1.65258765e+00 | -5.27135674e-01 -1.02289798e+00 -1.65258765e+00 33 3.25548269e+00 -7.59695015e+00 -9.62788924e+00 | 3.25548269e+00 -7.59695015e+00 -9.62788924e+00 34 -2.44915346e+00 2.19340167e+00 3.27104135e+00 | -2.44915346e+00 2.19340167e+00 3.27104135e+00 35 -1.01229202e+01 3.13303619e+00 -1.78099888e+00 | -1.01229202e+01 3.13303619e+00 -1.78099888e+00 36 -5.05107989e+00 -6.66196109e+00 9.37838372e-01 | -5.05107989e+00 -6.66196109e+00 9.37838372e-01 37 8.40494823e+00 1.50704306e+00 6.87864286e+00 | 8.40494823e+00 1.50704306e+00 6.87864286e+00 38 -1.26209313e+01 7.04963330e+00 -6.75044014e+00 | -1.26209313e+01 7.04963330e+00 -6.75044014e+00 39 1.63348643e+00 2.77262239e+00 1.27718586e+01 | 1.63348643e+00 2.77262239e+00 1.27718586e+01 40 -5.08408421e+00 -8.92148394e+00 -3.69254454e+00 | -5.08408421e+00 -8.92148394e+00 -3.69254454e+00 41 -5.83280034e+01 -4.79364812e+01 5.02445300e+01 | -5.83280034e+01 -4.79364812e+01 5.02445300e+01 42 7.37613053e+01 1.95937117e+01 -4.66575231e+01 | 7.37613053e+01 1.95937117e+01 -4.66575231e+01 43 -1.70909788e-01 4.14417175e-01 7.55629057e-01 | -1.70909788e-01 4.14417175e-01 7.55629057e-01 44 1.09293259e+00 -2.86843380e+00 2.07024452e+00 | 1.09293259e+00 -2.86843380e+00 2.07024452e+00 45 1.92479214e-03 1.03262855e+00 5.43481170e-01 | 1.92479214e-03 1.03262855e+00 5.43481170e-01 46 5.26812015e+00 1.06026612e+01 2.35172534e+01 | 5.26812015e+00 1.06026612e+01 2.35172534e+01 47 -3.15793256e+00 -9.00973447e+00 7.03587419e+00 | -3.15793256e+00 -9.00973447e+00 7.03587419e+00 48 -1.22029542e+01 -9.05503678e+00 -1.32156874e+01 | -1.22029542e+01 -9.05503678e+00 -1.32156874e+01 49 -9.73785041e-01 2.73747022e+01 -1.85384858e+00 | -9.73785041e-01 2.73747022e+01 -1.85384858e+00 50 1.10031413e+01 -1.54149860e+01 -3.16304387e+00 | 1.10031413e+01 -1.54149860e+01 -3.16304387e+00 51 4.42332603e+00 9.56204560e+00 1.49842175e+01 | 4.42332603e+00 9.56204560e+00 1.49842175e+01 52 1.08109767e+01 -1.05587203e+01 1.54401700e+01 | 1.08109767e+01 -1.05587203e+01 1.54401700e+01 53 -7.49099620e+00 -4.99908790e+00 5.14297559e+00 | -7.49099620e+00 -4.99908790e+00 5.14297559e+00 54 -9.20270047e-01 -3.03158067e-01 -2.35919953e+00 | -9.20270047e-01 -3.03158067e-01 -2.35919953e+00 55 7.08986459e-01 6.79744324e-01 2.68998188e+00 | 7.08986459e-01 6.79744324e-01 2.68998188e+00 56 1.60521095e+01 -3.28279265e+01 3.74254466e+01 | 1.60521095e+01 -3.28279265e+01 3.74254466e+01 57 1.26714675e+01 8.72080251e+00 9.54364067e+00 | 1.26714675e+01 8.72080251e+00 9.54364067e+00 58 7.43429009e-01 -6.93070840e+00 -9.95285172e+00 | 7.43429009e-01 -6.93070840e+00 -9.95285172e+00 59 3.09831624e+00 7.33103981e+00 1.07981168e+01 | 3.09831624e+00 7.33103981e+00 1.07981168e+01 60 4.91365531e+00 8.57038008e+00 -6.62929623e+00 | 4.91365531e+00 8.57038008e+00 -6.62929623e+00 61 3.35504000e-01 1.21801617e+00 -1.50347209e-01 | 3.35504000e-01 1.21801617e+00 -1.50347209e-01 62 -2.07426658e+00 -4.05169091e+00 -1.43682486e+01 | -2.07426658e+00 -4.05169091e+00 -1.43682486e+01 63 9.05791375e+00 8.63809254e+00 7.47843542e+00 | 9.05791375e+00 8.63809254e+00 7.47843542e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Cd Hg S Se Te Zn (Configuration in file "config-CdHgSSeTeZn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [19, 45, 5, 60, 23, 2, 55, 62, 30, 42, 58, 44, 17, 43, 22, 36, 32, 12, 40, 0, 49, 38, 14, 4, 48, 28, 54, 31, 25, 47, 8, 27, 16, 34, 33, 61, 15, 41, 21, 39, 18, 37, 9, 13, 11, 1, 53, 29, 24, 20, 50, 57, 52, 46, 26, 6, 63, 51, 10, 59, 3, 35, 7, 56] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 314.944136503 V(r_1,...,r_N) = 314.944136503 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 2.44618678e-01 1.34389599e-01 1.82466391e-01 | 2.44618678e-01 1.34389599e-01 1.82466391e-01 1 -7.32202048e+00 3.32709820e+00 -6.42471375e+00 | -7.32202048e+00 3.32709820e+00 -6.42471375e+00 2 -1.09687907e+00 -4.96314086e+00 -1.21339248e+01 | -1.09687907e+00 -4.96314086e+00 -1.21339248e+01 3 3.47479386e+01 -1.77319128e+01 -2.71012586e+01 | 3.47479386e+01 -1.77319128e+01 -2.71012586e+01 4 4.44038806e+00 -1.13180237e+01 4.48160355e+00 | 4.44038806e+00 -1.13180237e+01 4.48160355e+00 5 8.16479237e+01 -5.06499813e+01 -7.73466096e+01 | 8.16479237e+01 -5.06499813e+01 -7.73466096e+01 6 -2.04344644e+00 1.11484349e+00 1.42388458e+00 | -2.04344644e+00 1.11484349e+00 1.42388458e+00 7 -8.06401575e+00 5.47132464e+00 -1.86264189e+01 | -8.06401575e+00 5.47132464e+00 -1.86264189e+01 8 -4.12478745e+00 -4.76898359e+00 -2.50763442e+00 | -4.12478745e+00 -4.76898359e+00 -2.50763442e+00 9 -2.87599489e+01 -1.96546712e+01 2.29118029e+01 | -2.87599489e+01 -1.96546712e+01 2.29118029e+01 10 1.22906937e+01 2.34566531e+01 -4.68221869e+01 | 1.22906937e+01 2.34566531e+01 -4.68221869e+01 11 1.49419195e+01 1.75336616e+01 -2.53508881e+00 | 1.49419195e+01 1.75336616e+01 -2.53508881e+00 12 3.10826251e+00 -1.78296189e+01 1.06348669e+01 | 3.10826251e+00 -1.78296189e+01 1.06348669e+01 13 9.26115551e+00 -4.32767552e+00 1.47110043e+01 | 9.26115551e+00 -4.32767552e+00 1.47110043e+01 14 -2.71134630e+00 3.51418840e+00 3.54602744e+00 | -2.71134630e+00 3.51418840e+00 3.54602744e+00 15 -3.95966850e+00 -2.52628330e+00 4.57309922e+00 | -3.95966850e+00 -2.52628330e+00 4.57309922e+00 16 -2.64202346e+00 -1.51040354e+00 -1.47794672e+00 | -2.64202346e+00 -1.51040354e+00 -1.47794672e+00 17 -3.07064868e+01 -1.10429212e+01 2.67054427e+01 | -3.07064868e+01 -1.10429212e+01 2.67054427e+01 18 1.82782742e+01 -6.00491309e+00 -3.69882056e+01 | 1.82782742e+01 -6.00491309e+00 -3.69882056e+01 19 1.27193070e+01 2.09519145e+01 7.90489638e+00 | 1.27193070e+01 2.09519145e+01 7.90489638e+00 20 -4.08348118e+01 2.10213727e+01 3.08622460e+01 | -4.08348118e+01 2.10213727e+01 3.08622460e+01 21 -3.29930832e+01 -1.56464441e+01 2.61337402e+01 | -3.29930832e+01 -1.56464441e+01 2.61337402e+01 22 -1.52698760e+00 -9.63275071e-01 -7.57148144e-01 | -1.52698760e+00 -9.63275071e-01 -7.57148144e-01 23 -6.76477929e+00 1.03169351e+01 -1.09486174e+01 | -6.76477929e+00 1.03169351e+01 -1.09486174e+01 24 -5.20420334e+00 -1.02993496e+01 -1.82898712e+01 | -5.20420334e+00 -1.02993496e+01 -1.82898712e+01 25 6.31250881e+01 -6.97264028e+01 -7.33413159e+01 | 6.31250881e+01 -6.97264028e+01 -7.33413159e+01 26 -8.75732300e+00 -1.63305266e+01 -2.67626805e+01 | -8.75732300e+00 -1.63305266e+01 -2.67626805e+01 27 2.12474040e+01 2.74136521e+01 1.50477941e+01 | 2.12474040e+01 2.74136521e+01 1.50477941e+01 28 2.70133175e+01 -2.04095459e+01 3.08458624e+00 | 2.70133175e+01 -2.04095459e+01 3.08458624e+00 29 6.82830320e+00 2.78933228e+00 5.33703153e+00 | 6.82830320e+00 2.78933228e+00 5.33703153e+00 30 -7.52719089e+01 6.18676915e+01 3.64861866e+01 | -7.52719089e+01 6.18676915e+01 3.64861866e+01 31 1.25655090e+01 5.41795500e+01 2.64160941e+01 | 1.25655090e+01 5.41795500e+01 2.64160941e+01 32 -1.03612199e+01 -1.02627086e+01 -7.80413458e+00 | -1.03612199e+01 -1.02627086e+01 -7.80413458e+00 33 -2.43401064e+01 -1.89003028e+01 3.15507246e+01 | -2.43401064e+01 -1.89003028e+01 3.15507246e+01 34 -4.52640017e+01 4.51060109e+01 5.27320159e+01 | -4.52640017e+01 4.51060109e+01 5.27320159e+01 35 -7.86420475e+00 -4.32366431e+01 3.70622044e+01 | -7.86420475e+00 -4.32366431e+01 3.70622044e+01 36 -1.28533918e+01 -1.78639176e+01 -1.99260990e+01 | -1.28533918e+01 -1.78639176e+01 -1.99260990e+01 37 1.25954199e+01 1.64668054e+01 2.13379322e+01 | 1.25954199e+01 1.64668054e+01 2.13379322e+01 38 -1.32642402e+01 -1.26341809e+00 1.57365698e+00 | -1.32642402e+01 -1.26341809e+00 1.57365698e+00 39 -3.28006577e-02 -7.01822438e+00 2.53047948e+01 | -3.28006577e-02 -7.01822438e+00 2.53047948e+01 40 3.43429369e+00 -2.31721795e+00 1.11646665e+00 | 3.43429369e+00 -2.31721795e+00 1.11646665e+00 41 -5.18154347e+00 -2.78990536e+01 -4.68463700e+00 | -5.18154347e+00 -2.78990536e+01 -4.68463700e+00 42 1.29603691e+01 1.30722866e+01 -2.12019587e+01 | 1.29603691e+01 1.30722866e+01 -2.12019587e+01 43 6.91584095e+00 2.46650464e-01 -3.67843191e+00 | 6.91584095e+00 2.46650464e-01 -3.67843191e+00 44 -2.75675598e-01 -1.80757926e+01 -1.92003421e+01 | -2.75675598e-01 -1.80757926e+01 -1.92003421e+01 45 9.49878807e+00 1.10944696e+01 2.63456724e+01 | 9.49878807e+00 1.10944696e+01 2.63456724e+01 46 -2.54010085e+01 -1.39797635e+00 3.47739406e+00 | -2.54010085e+01 -1.39797635e+00 3.47739406e+00 47 -7.92207742e-01 7.12980309e+00 2.19193784e+01 | -7.92207742e-01 7.12980309e+00 2.19193784e+01 48 -9.40647349e+00 7.70142976e-01 -2.76797561e+00 | -9.40647349e+00 7.70142976e-01 -2.76797561e+00 49 -5.62391819e+00 1.09867218e+01 -1.55930599e+00 | -5.62391819e+00 1.09867218e+01 -1.55930599e+00 50 6.57749621e+00 -9.68245207e+00 1.01297668e+01 | 6.57749621e+00 -9.68245207e+00 1.01297668e+01 51 -2.91462241e+00 6.03079995e+00 -5.26265617e+00 | -2.91462241e+00 6.03079995e+00 -5.26265617e+00 52 -7.41475873e+00 2.46564370e+01 1.66675270e+01 | -7.41475873e+00 2.46564370e+01 1.66675270e+01 53 2.03372004e+00 3.77779452e+00 3.97682463e+00 | 2.03372004e+00 3.77779452e+00 3.97682463e+00 54 -2.84147116e+00 -2.65163659e+00 -6.12466414e-01 | -2.84147116e+00 -2.65163659e+00 -6.12466414e-01 55 2.22506866e+00 2.95021723e+00 9.06419749e-01 | 2.22506866e+00 2.95021723e+00 9.06419749e-01 56 4.12053445e+01 3.54994036e+01 -5.32367081e+01 | 4.12053445e+01 3.54994036e+01 -5.32367081e+01 57 -1.97778106e+01 -3.65327618e+00 -2.50928541e+01 | -1.97778106e+01 -3.65327618e+00 -2.50928541e+01 58 1.10213670e+01 1.07780424e+01 -1.46524798e+01 | 1.10213670e+01 1.07780424e+01 -1.46524798e+01 59 4.57061560e-01 4.68928521e-01 3.08626790e-01 | 4.57061560e-01 4.68928521e-01 3.08626790e-01 60 -1.28882662e+01 -4.38250044e+01 -2.14665650e+01 | -1.28882662e+01 -4.38250044e+01 -2.14665650e+01 61 5.19525299e+01 2.55899621e+01 4.53346988e+01 | 5.19525299e+01 2.55899621e+01 4.53346988e+01 62 -3.70114830e+01 2.07208273e+00 -2.63867331e+00 | -3.70114830e+01 2.07208273e+00 -2.63867331e+00 63 2.29555219e+01 2.39625313e+01 2.56620316e+01 | 2.29555219e+01 2.39625313e+01 2.56620316e+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 perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute.