!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [38, 55, 35, 16, 32, 44, 25, 21, 56, 14, 19, 63, 24, 20, 9, 62, 3, 50, 39, 10, 13, 7, 36, 30, 12, 6, 33, 60, 40, 31, 23, 29, 4, 26, 37, 2, 22, 34, 0, 18, 28, 49, 51, 58, 5, 47, 59, 45, 61, 41, 17, 42, 57, 54, 53, 1, 8, 52, 43, 46, 27, 48, 15, 11] 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)) = 465.493576250778 V(r_1,...,r_N) = 465.49357625077886 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 = [9, 57, 20, 33, 51, 36, 31, 21, 29, 0, 47, 32, 25, 44, 40, 46, 41, 35, 19, 18, 2, 7, 39, 26, 34, 12, 23, 45, 50, 8, 54, 6, 11, 3, 24, 17, 5, 59, 55, 22, 14, 16, 43, 42, 13, 27, 15, 10, 52, 62, 28, 4, 48, 60, 30, 38, 63, 1, 61, 37, 53, 58, 49, 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)) = 1225.03794051395 V(r_1,...,r_N) = 1225.0379405139524 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 -3.43326483e+01 -1.31508136e+01 -3.50432060e+01 | -3.43326483e+01 -1.31508136e+01 -3.50432060e+01 1 -5.21190985e-01 1.72582107e+01 3.82034484e+00 | -5.21190985e-01 1.72582107e+01 3.82034484e+00 2 9.93484979e-01 8.07630779e-02 -2.32491260e+01 | 9.93484979e-01 8.07630779e-02 -2.32491260e+01 3 9.69237152e+00 9.92552241e+00 -3.79133781e+01 | 9.69237152e+00 9.92552241e+00 -3.79133781e+01 4 1.88494901e+01 -3.83599493e+01 2.21165179e+01 | 1.88494901e+01 -3.83599493e+01 2.21165179e+01 5 6.56926242e+02 -6.95996819e+02 -1.12542180e+03 | 6.56926242e+02 -6.95996819e+02 -1.12542180e+03 6 -2.23553863e+01 -9.68054170e+00 -4.65334335e+00 | -2.23553863e+01 -9.68054170e+00 -4.65334335e+00 7 -2.53743726e+02 -1.64763655e+02 8.29925566e+01 | -2.53743726e+02 -1.64763655e+02 8.29925566e+01 8 -1.01088922e+00 -6.41952220e-01 -7.43586824e-01 | -1.01088922e+00 -6.41952220e-01 -7.43586824e-01 9 -1.98575841e+01 1.10136120e+01 -9.18196317e+00 | -1.98575841e+01 1.10136120e+01 -9.18196317e+00 10 4.90396339e+00 7.90273493e+00 -2.35850218e+01 | 4.90396339e+00 7.90273493e+00 -2.35850218e+01 11 1.42001247e+01 4.11569932e+00 3.18222601e+00 | 1.42001247e+01 4.11569932e+00 3.18222601e+00 12 1.06012035e+01 -3.44477663e+01 1.71361856e+01 | 1.06012035e+01 -3.44477663e+01 1.71361856e+01 13 1.09181827e+01 -3.36580172e+00 6.29504730e-02 | 1.09181827e+01 -3.36580172e+00 6.29504730e-02 14 5.40907321e+01 -9.74940957e+00 -4.38412482e+01 | 5.40907321e+01 -9.74940957e+00 -4.38412482e+01 15 -2.80368093e+00 3.18730589e+00 -3.87349072e+00 | -2.80368093e+00 3.18730589e+00 -3.87349072e+00 16 -3.05533760e+01 -1.15816031e+01 -2.37720424e+01 | -3.05533760e+01 -1.15816031e+01 -2.37720424e+01 17 1.34894914e+01 2.71998914e+01 -6.41626543e-03 | 1.34894914e+01 2.71998914e+01 -6.41626543e-03 18 -2.29658455e+00 -5.47100365e-01 -5.80921228e+00 | -2.29658455e+00 -5.47100365e-01 -5.80921228e+00 19 -3.75360819e+01 6.78404036e+01 -5.24163954e+01 | -3.75360819e+01 6.78404036e+01 -5.24163954e+01 20 1.86398441e+02 1.35018314e+02 -2.33869098e+01 | 1.86398441e+02 1.35018314e+02 -2.33869098e+01 21 5.71209421e+01 6.10752072e+01 -7.53067486e+00 | 5.71209421e+01 6.10752072e+01 -7.53067486e+00 22 -3.03780749e+01 -2.15295532e+01 -2.36732652e+01 | -3.03780749e+01 -2.15295532e+01 -2.36732652e+01 23 4.68475016e+00 6.03173218e+01 -6.79906918e+00 | 4.68475016e+00 6.03173218e+01 -6.79906918e+00 24 -3.76303958e+01 -7.73039796e+01 -1.01553809e+02 | -3.76303958e+01 -7.73039796e+01 -1.01553809e+02 25 9.63165099e+00 1.32157760e+02 3.80089741e+01 | 9.63165099e+00 1.32157760e+02 3.80089741e+01 26 -9.53121478e+00 -6.12800216e+00 -2.04689766e+01 | -9.53121478e+00 -6.12800216e+00 -2.04689766e+01 27 8.90057982e+00 1.71215951e+01 7.08425770e+00 | 8.90057982e+00 1.71215951e+01 7.08425770e+00 28 3.83565796e+01 -4.94059471e+01 5.06298630e+01 | 3.83565796e+01 -4.94059471e+01 5.06298630e+01 29 1.26379871e+01 -1.63217923e+01 4.50991111e+00 | 1.26379871e+01 -1.63217923e+01 4.50991111e+00 30 3.38446790e+01 -4.99815692e+01 5.03211555e+01 | 3.38446790e+01 -4.99815692e+01 5.03211555e+01 31 -1.92446705e+02 2.77748229e+02 -2.44467312e+02 | -1.92446705e+02 2.77748229e+02 -2.44467312e+02 32 -2.44462564e+00 -4.20609998e+00 -3.53007193e+00 | -2.44462564e+00 -4.20609998e+00 -3.53007193e+00 33 3.69126126e+01 -6.88769308e+01 -6.97613135e+01 | 3.69126126e+01 -6.88769308e+01 -6.97613135e+01 34 -7.03290075e+02 6.71575119e+02 1.18387089e+03 | -7.03290075e+02 6.71575119e+02 1.18387089e+03 35 -4.10431304e+01 8.94017920e+01 -7.76670758e+01 | -4.10431304e+01 8.94017920e+01 -7.76670758e+01 36 1.01918417e+00 -1.69902507e+01 -7.17918768e-01 | 1.01918417e+00 -1.69902507e+01 -7.17918768e-01 37 -2.88276837e+00 -2.41682198e+01 3.30050838e+01 | -2.88276837e+00 -2.41682198e+01 3.30050838e+01 38 -7.11583634e+01 5.79387906e+01 4.43138431e+01 | -7.11583634e+01 5.79387906e+01 4.43138431e+01 39 -6.53662243e+00 2.92357198e+01 3.42233986e+01 | -6.53662243e+00 2.92357198e+01 3.42233986e+01 40 3.48584425e+00 -1.97154146e+01 2.47931025e+00 | 3.48584425e+00 -1.97154146e+01 2.47931025e+00 41 1.13439862e+01 -5.70686997e+00 2.14155260e+00 | 1.13439862e+01 -5.70686997e+00 2.14155260e+00 42 -6.54227263e+00 -4.40029668e+01 -2.04737975e+01 | -6.54227263e+00 -4.40029668e+01 -2.04737975e+01 43 3.66912421e+01 3.60128409e+01 2.58245447e+01 | 3.66912421e+01 3.60128409e+01 2.58245447e+01 44 -4.97454331e-01 -3.94579656e+01 -1.99539976e+01 | -4.97454331e-01 -3.94579656e+01 -1.99539976e+01 45 3.94330862e+00 3.83737791e+01 2.25257029e+01 | 3.94330862e+00 3.83737791e+01 2.25257029e+01 46 7.63562901e+01 -8.22474044e+01 6.01711701e+01 | 7.63562901e+01 -8.22474044e+01 6.01711701e+01 47 -1.00633036e+01 -1.41594769e+01 1.57289004e+01 | -1.00633036e+01 -1.41594769e+01 1.57289004e+01 48 -1.00462005e+01 3.18642946e+00 4.39316569e+00 | -1.00462005e+01 3.18642946e+00 4.39316569e+00 49 -1.67041272e+01 -5.13348288e+00 -6.12666261e+00 | -1.67041272e+01 -5.13348288e+00 -6.12666261e+00 50 9.64926567e+00 -3.36476666e+01 9.68110971e+00 | 9.64926567e+00 -3.36476666e+01 9.68110971e+00 51 8.57232556e+00 1.72474246e+01 1.27330368e+00 | 8.57232556e+00 1.72474246e+01 1.27330368e+00 52 -1.71181559e-01 1.93321379e+00 1.04760751e+01 | -1.71181559e-01 1.93321379e+00 1.04760751e+01 53 -6.13571684e+00 7.17315974e+00 1.82255187e+01 | -6.13571684e+00 7.17315974e+00 1.82255187e+01 54 -2.57234970e+01 2.99240911e-01 -2.43697173e+01 | -2.57234970e+01 2.99240911e-01 -2.43697173e+01 55 1.74183548e+01 9.29579500e+00 3.08108626e+01 | 1.74183548e+01 9.29579500e+00 3.08108626e+01 56 -1.34037443e+01 -2.32553097e+01 -2.91992435e+01 | -1.34037443e+01 -2.32553097e+01 -2.91992435e+01 57 4.62217444e+01 -1.15809763e+02 -1.02171405e+02 | 4.62217444e+01 -1.15809763e+02 -1.02171405e+02 58 1.93989674e+02 -2.61661954e+02 2.36831231e+02 | 1.93989674e+02 -2.61661954e+02 2.36831231e+02 59 8.77209391e+00 7.03631589e+00 2.84304326e+00 | 8.77209391e+00 7.03631589e+00 2.84304326e+00 60 -1.02599916e+01 -1.99080647e+01 -1.05482990e+01 | -1.02599916e+01 -1.99080647e+01 -1.05482990e+01 61 2.75979349e+01 3.11526598e+01 2.08169144e+01 | 2.75979349e+01 3.11526598e+01 2.08169144e+01 62 -3.37386981e+01 1.31539754e+02 1.22729453e+02 | -3.37386981e+01 1.31539754e+02 1.22729453e+02 63 7.42455456e+00 1.85394906e+01 1.96797389e+01 | 7.42455456e+00 1.85394906e+01 1.96797389e+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 = [12, 45, 63, 41, 33, 39, 50, 44, 53, 13, 37, 21, 0, 9, 32, 56, 57, 59, 40, 58, 60, 11, 24, 35, 22, 26, 25, 29, 51, 27, 46, 54, 14, 4, 49, 23, 61, 10, 52, 5, 18, 3, 48, 47, 7, 1, 30, 43, 42, 34, 6, 28, 38, 8, 31, 62, 15, 16, 19, 17, 20, 36, 55, 2] 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)) = 1586.210024226349 V(r_1,...,r_N) = 1586.210024226346 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 -8.93113423e-01 -1.47686783e+00 -8.00775723e-01 | -8.93113423e-01 -1.47686783e+00 -8.00775723e-01 1 -2.35466060e+01 -1.28003390e+01 -1.55607484e+01 | -2.35466060e+01 -1.28003390e+01 -1.55607484e+01 2 2.30016542e+00 -4.37154021e+00 -2.26646313e+01 | 2.30016542e+00 -4.37154021e+00 -2.26646313e+01 3 1.62134205e+02 -2.46560906e+02 -2.22398065e+02 | 1.62134205e+02 -2.46560906e+02 -2.22398065e+02 4 3.21610993e-01 -1.93546061e+01 -1.38976771e+01 | 3.21610993e-01 -1.93546061e+01 -1.38976771e+01 5 1.69810581e+02 -1.08909641e+02 -1.18181619e+02 | 1.69810581e+02 -1.08909641e+02 -1.18181619e+02 6 -6.73094545e+01 -2.90665003e+00 -3.78540200e+01 | -6.73094545e+01 -2.90665003e+00 -3.78540200e+01 7 -4.98234955e+02 6.48299689e+02 -2.20190000e+02 | -4.98234955e+02 6.48299689e+02 -2.20190000e+02 8 -1.62679463e+00 -1.23940348e+01 -8.42331714e+00 | -1.62679463e+00 -1.23940348e+01 -8.42331714e+00 9 -1.09527238e+01 -5.31186698e+01 -2.97318373e+01 | -1.09527238e+01 -5.31186698e+01 -2.97318373e+01 10 8.21092053e+00 1.87694640e+00 -2.80649094e+01 | 8.21092053e+00 1.87694640e+00 -2.80649094e+01 11 1.12708006e+01 4.99196178e+00 3.09187020e+00 | 1.12708006e+01 4.99196178e+00 3.09187020e+00 12 4.99854702e+01 -4.56375676e+01 7.19622259e+00 | 4.99854702e+01 -4.56375676e+01 7.19622259e+00 13 3.16630840e+01 -2.50521323e+01 -6.31380145e+00 | 3.16630840e+01 -2.50521323e+01 -6.31380145e+00 14 -1.39471011e+02 1.18600196e+01 -6.18237379e+01 | -1.39471011e+02 1.18600196e+01 -6.18237379e+01 15 1.21014184e+02 9.40437909e+01 5.51047281e+01 | 1.21014184e+02 9.40437909e+01 5.51047281e+01 16 -2.09425468e+01 -1.84256480e+01 -1.99984139e+01 | -2.09425468e+01 -1.84256480e+01 -1.99984139e+01 17 -1.04630273e+02 -2.76429765e+01 7.07893891e+01 | -1.04630273e+02 -2.76429765e+01 7.07893891e+01 18 7.60580876e+01 6.80777247e+01 -1.15054002e+02 | 7.60580876e+01 6.80777247e+01 -1.15054002e+02 19 -2.12398470e+00 4.38265539e+01 -1.19425099e+01 | -2.12398470e+00 4.38265539e+01 -1.19425099e+01 20 -1.80672774e+02 1.85261363e+02 2.28474648e+02 | -1.80672774e+02 1.85261363e+02 2.28474648e+02 21 -5.28060880e+02 4.38785850e+02 -3.05351488e+02 | -5.28060880e+02 4.38785850e+02 -3.05351488e+02 22 -1.82505881e+01 6.05275814e+00 5.09353615e+00 | -1.82505881e+01 6.05275814e+00 5.09353615e+00 23 -2.96426341e-01 8.61216439e+00 4.35298597e+00 | -2.96426341e-01 8.61216439e+00 4.35298597e+00 24 1.30697767e+00 -2.53645744e+01 -4.02133547e+01 | 1.30697767e+00 -2.53645744e+01 -4.02133547e+01 25 9.07194881e+00 2.93008324e+01 -1.55196000e+01 | 9.07194881e+00 2.93008324e+01 -1.55196000e+01 26 -4.68906869e+01 1.67889829e+01 -7.84997163e+01 | -4.68906869e+01 1.67889829e+01 -7.84997163e+01 27 5.90753766e+01 6.80958013e+00 6.47634511e+01 | 5.90753766e+01 6.80958013e+00 6.47634511e+01 28 -6.08616437e+00 -3.73354879e+01 1.18030089e+01 | -6.08616437e+00 -3.73354879e+01 1.18030089e+01 29 3.87846461e+01 8.07282308e+00 2.09427427e+01 | 3.87846461e+01 8.07282308e+00 2.09427427e+01 30 2.60007096e+01 2.99522513e+01 -1.29933117e+01 | 2.60007096e+01 2.99522513e+01 -1.29933117e+01 31 1.08500873e+01 2.05521560e+01 -1.24254374e+00 | 1.08500873e+01 2.05521560e+01 -1.24254374e+00 32 -2.50863879e+01 -2.21162144e+01 -7.37373718e+00 | -2.50863879e+01 -2.21162144e+01 -7.37373718e+00 33 -4.60057628e+01 -1.30572865e+01 5.69966332e+01 | -4.60057628e+01 -1.30572865e+01 5.69966332e+01 34 3.74651761e+02 -4.49763736e+02 3.07977245e+02 | 3.74651761e+02 -4.49763736e+02 3.07977245e+02 35 -1.68789149e+02 2.06094491e+02 -2.55477958e+02 | -1.68789149e+02 2.06094491e+02 -2.55477958e+02 36 8.35292590e+00 -5.03028745e+01 4.28957140e+01 | 8.35292590e+00 -5.03028745e+01 4.28957140e+01 37 -3.33070020e+01 -4.41416759e+01 4.68669455e+01 | -3.33070020e+01 -4.41416759e+01 4.68669455e+01 38 -2.14863650e+01 -1.28075902e+01 -6.07405274e+00 | -2.14863650e+01 -1.28075902e+01 -6.07405274e+00 39 1.54341550e-01 -1.44361827e+01 3.87581893e+01 | 1.54341550e-01 -1.44361827e+01 3.87581893e+01 40 5.52765576e-01 -3.66973172e+01 -3.06270882e+00 | 5.52765576e-01 -3.66973172e+01 -3.06270882e+00 41 2.81082749e+01 -2.70095102e+01 5.43500810e+00 | 2.81082749e+01 -2.70095102e+01 5.43500810e+00 42 1.15730946e+01 1.43543336e+01 2.59413564e+01 | 1.15730946e+01 1.43543336e+01 2.59413564e+01 43 1.07026571e+01 5.27853723e+00 1.12624526e+00 | 1.07026571e+01 5.27853723e+00 1.12624526e+00 44 -1.38147666e+01 -1.41183791e+01 -1.08596821e+01 | -1.38147666e+01 -1.41183791e+01 -1.08596821e+01 45 1.30080627e+01 1.46503277e+01 1.00431399e+01 | 1.30080627e+01 1.46503277e+01 1.00431399e+01 46 1.89370365e+02 -1.77707300e+02 2.40771980e+02 | 1.89370365e+02 -1.77707300e+02 2.40771980e+02 47 6.69374990e+00 1.51074978e+01 3.73300779e+01 | 6.69374990e+00 1.51074978e+01 3.73300779e+01 48 -9.98188721e+01 -2.76703101e+01 -3.08310484e+01 | -9.98188721e+01 -2.76703101e+01 -3.08310484e+01 49 -1.12486209e+02 1.97944021e+02 -1.72108744e+02 | -1.12486209e+02 1.97944021e+02 -1.72108744e+02 50 -6.22832932e+01 3.70817181e+01 -1.86601200e+01 | -6.22832932e+01 3.70817181e+01 -1.86601200e+01 51 -3.40088063e+02 1.05467516e+02 -2.46869294e+02 | -3.40088063e+02 1.05467516e+02 -2.46869294e+02 52 1.63950123e+02 -1.80153239e+02 1.87755143e+02 | 1.63950123e+02 -1.80153239e+02 1.87755143e+02 53 1.30310373e+01 1.45058414e+01 3.96418717e+01 | 1.30310373e+01 1.45058414e+01 3.96418717e+01 54 -4.25291728e+01 -5.01166099e+01 -1.80862541e+01 | -4.25291728e+01 -5.01166099e+01 -1.80862541e+01 55 3.02361055e+01 6.46640862e+01 3.07026016e+01 | 3.02361055e+01 6.46640862e+01 3.07026016e+01 56 5.58785368e+02 -5.02638857e+02 2.94105981e+02 | 5.58785368e+02 -5.02638857e+02 2.94105981e+02 57 -1.25241132e+01 -5.35403898e+01 2.17006253e+01 | -1.25241132e+01 -5.35403898e+01 2.17006253e+01 58 8.85110074e+01 1.05320707e+01 -4.84454564e+01 | 8.85110074e+01 1.05320707e+01 -4.84454564e+01 59 3.60752632e+00 2.93760026e+00 2.26874929e+00 | 3.60752632e+00 2.93760026e+00 2.26874929e+00 60 -1.49649530e+01 -3.40303071e+00 3.02271591e+00 | -1.49649530e+01 -3.40303071e+00 3.02271591e+00 61 3.22470921e+01 3.71610240e+00 9.98540321e+00 | 3.22470921e+01 3.71610240e+00 9.98540321e+00 62 2.79358036e+02 -1.12915612e+01 2.74888781e+02 | 2.79358036e+02 -1.12915612e+01 2.74888781e+02 63 5.24199420e+01 1.68241138e+01 5.47421472e+01 | 5.24199420e+01 1.68241138e+01 5.47421472e+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 = [17, 31, 38, 4, 3, 8, 46, 50, 5, 42, 48, 56, 14, 62, 12, 40, 51, 0, 49, 30, 57, 37, 63, 55, 45, 47, 39, 61, 54, 44, 19, 1, 60, 34, 33, 59, 53, 21, 2, 26, 15, 43, 9, 41, 29, 24, 6, 25, 10, 18, 7, 16, 58, 36, 28, 23, 11, 20, 52, 35, 32, 27, 13, 22] 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)) = 1714.0111505761392 V(r_1,...,r_N) = 1714.0111505761427 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 -1.47192557e+02 -6.41680690e+01 -5.62178821e+01 | -1.47192557e+02 -6.41680690e+01 -5.62178821e+01 1 1.32085375e+02 2.77555702e+01 2.30175818e-01 | 1.32085375e+02 2.77555702e+01 2.30175818e-01 2 -6.92464948e+01 -4.38257986e+01 -1.34394250e+02 | -6.92464948e+01 -4.38257986e+01 -1.34394250e+02 3 1.30947716e+02 4.03904896e+01 6.98456471e+01 | 1.30947716e+02 4.03904896e+01 6.98456471e+01 4 -1.88438593e+01 -4.01777476e+01 -8.63213496e+00 | -1.88438593e+01 -4.01777476e+01 -8.63213496e+00 5 -2.01761753e+01 -3.64221632e+01 2.11498376e+01 | -2.01761753e+01 -3.64221632e+01 2.11498376e+01 6 -4.10405452e+01 -1.13040599e+01 2.70519703e+01 | -4.10405452e+01 -1.13040599e+01 2.70519703e+01 7 -5.90906862e+01 -3.53367369e+01 -3.29849042e+01 | -5.90906862e+01 -3.53367369e+01 -3.29849042e+01 8 -5.41667931e+00 -3.87407209e+00 -4.92467991e+00 | -5.41667931e+00 -3.87407209e+00 -4.92467991e+00 9 -2.05315560e+00 -1.84637395e+01 -4.06763087e+01 | -2.05315560e+00 -1.84637395e+01 -4.06763087e+01 10 1.87936568e+01 8.34075714e+00 -3.25074285e+01 | 1.87936568e+01 8.34075714e+00 -3.25074285e+01 11 1.13574050e+01 6.66121299e+00 6.20735799e+00 | 1.13574050e+01 6.66121299e+00 6.20735799e+00 12 1.11894972e+01 -4.94546158e+01 4.64068726e+00 | 1.11894972e+01 -4.94546158e+01 4.64068726e+00 13 8.27504596e+01 -6.97267306e+01 -1.04056564e+02 | 8.27504596e+01 -6.97267306e+01 -1.04056564e+02 14 1.66255574e+01 4.41567221e+01 -1.31041941e+01 | 1.66255574e+01 4.41567221e+01 -1.31041941e+01 15 1.01518112e+01 1.97091851e+01 -3.76056996e+01 | 1.01518112e+01 1.97091851e+01 -3.76056996e+01 16 -5.44755920e+01 -2.55541984e+01 -3.86817754e+01 | -5.44755920e+01 -2.55541984e+01 -3.86817754e+01 17 3.54279919e+01 3.34709892e+01 -2.22367412e+01 | 3.54279919e+01 3.34709892e+01 -2.22367412e+01 18 5.98488944e+01 -3.94842828e+02 -5.74741826e+02 | 5.98488944e+01 -3.94842828e+02 -5.74741826e+02 19 -5.32830046e+01 4.11721895e+02 5.64856443e+02 | -5.32830046e+01 4.11721895e+02 5.64856443e+02 20 3.31784055e+00 -2.63984152e+00 -2.34242534e+01 | 3.31784055e+00 -2.63984152e+00 -2.34242534e+01 21 1.53383458e+02 -1.82505197e+02 -1.58036603e+02 | 1.53383458e+02 -1.82505197e+02 -1.58036603e+02 22 -2.92308603e+01 2.48750645e+01 3.21879771e+00 | -2.92308603e+01 2.48750645e+01 3.21879771e+00 23 -8.09097871e+00 1.51200806e+01 9.84149545e-01 | -8.09097871e+00 1.51200806e+01 9.84149545e-01 24 -1.12878119e+01 -1.04934551e+01 -1.78528199e+01 | -1.12878119e+01 -1.04934551e+01 -1.78528199e+01 25 -9.87357298e+01 -4.72509543e+01 5.08706079e+01 | -9.87357298e+01 -4.72509543e+01 5.08706079e+01 26 1.00459115e+02 8.31840055e+01 -9.92127436e+01 | 1.00459115e+02 8.31840055e+01 -9.92127436e+01 27 3.71699431e+00 3.36611697e+00 3.47686657e+00 | 3.71699431e+00 3.36611697e+00 3.47686657e+00 28 -8.19172864e+00 -5.82336402e+01 -9.68450196e+00 | -8.19172864e+00 -5.82336402e+01 -9.68450196e+00 29 1.08070875e+02 -9.80205520e+01 -8.01595086e+01 | 1.08070875e+02 -9.80205520e+01 -8.01595086e+01 30 5.55589770e+01 4.11846319e+01 -7.26436514e+01 | 5.55589770e+01 4.11846319e+01 -7.26436514e+01 31 3.60623457e+00 4.30019731e+01 7.21246978e+00 | 3.60623457e+00 4.30019731e+01 7.21246978e+00 32 -4.52582107e+01 -8.10961420e+00 -5.70740429e+01 | -4.52582107e+01 -8.10961420e+00 -5.70740429e+01 33 -3.39177535e+01 7.30822195e+00 2.46831160e+01 | -3.39177535e+01 7.30822195e+00 2.46831160e+01 34 -5.14338004e+01 -1.64620127e+01 -1.05470932e+01 | -5.14338004e+01 -1.64620127e+01 -1.05470932e+01 35 2.44856910e+01 2.09460063e+01 5.98052193e+01 | 2.44856910e+01 2.09460063e+01 5.98052193e+01 36 4.62876299e+01 -5.96138939e+01 9.28654135e+00 | 4.62876299e+01 -5.96138939e+01 9.28654135e+00 37 -3.48171427e+01 -3.89008575e+00 4.16131250e+01 | -3.48171427e+01 -3.89008575e+00 4.16131250e+01 38 -2.22642940e+01 3.78555043e+00 -8.02443313e+00 | -2.22642940e+01 3.78555043e+00 -8.02443313e+00 39 4.37030737e+00 2.95884337e+00 2.48823165e+01 | 4.37030737e+00 2.95884337e+00 2.48823165e+01 40 -1.70988743e+01 -5.70960436e+01 4.68889030e+00 | -1.70988743e+01 -5.70960436e+01 4.68889030e+00 41 -2.65676796e+01 -2.96814855e+00 3.13123616e+01 | -2.65676796e+01 -2.96814855e+00 3.13123616e+01 42 1.78762654e+00 5.29273782e+01 7.20517434e+01 | 1.78762654e+00 5.29273782e+01 7.20517434e+01 43 6.80751091e+01 2.12728945e+01 -2.12401004e+01 | 6.80751091e+01 2.12728945e+01 -2.12401004e+01 44 -1.76350074e+01 -5.31295041e+01 -6.08169381e-02 | -1.76350074e+01 -5.31295041e+01 -6.08169381e-02 45 4.46383539e+01 -9.39188105e+00 5.19770610e+01 | 4.46383539e+01 -9.39188105e+00 5.19770610e+01 46 -9.16437539e+00 -4.21657091e+01 3.82161695e+00 | -9.16437539e+00 -4.21657091e+01 3.82161695e+00 47 -2.54942731e+02 -1.31909676e+02 2.14392834e+02 | -2.54942731e+02 -1.31909676e+02 2.14392834e+02 48 -4.36698853e+01 2.16475083e+01 7.40434782e+01 | -4.36698853e+01 2.16475083e+01 7.40434782e+01 49 5.20741582e+02 -3.41638027e+02 -3.43002917e+02 | 5.20741582e+02 -3.41638027e+02 -3.43002917e+02 50 -1.95818117e+02 1.88706977e+02 2.42964854e+02 | -1.95818117e+02 1.88706977e+02 2.42964854e+02 51 1.32393673e+01 3.53840076e+01 2.16847275e+01 | 1.32393673e+01 3.53840076e+01 2.16847275e+01 52 -2.59848951e+02 -2.61173152e+02 -2.08548707e+02 | -2.59848951e+02 -2.61173152e+02 -2.08548707e+02 53 1.96036705e+02 2.15594511e+02 2.26931829e+02 | 1.96036705e+02 2.15594511e+02 2.26931829e+02 54 -5.44830986e+02 3.27019538e+02 3.45294799e+02 | -5.44830986e+02 3.27019538e+02 3.45294799e+02 55 9.34428802e+00 1.27994721e+01 1.02807781e+01 | 9.34428802e+00 1.27994721e+01 1.02807781e+01 56 -4.26018471e+01 -2.26623600e+01 -4.55466533e+01 | -4.26018471e+01 -2.26623600e+01 -4.55466533e+01 57 4.45256425e+01 6.27415797e+01 5.36669888e+01 | 4.45256425e+01 6.27415797e+01 5.36669888e+01 58 -4.59966332e+01 1.19806237e+02 1.28118461e+02 | -4.59966332e+01 1.19806237e+02 1.28118461e+02 59 3.40159311e+00 5.29788389e+00 2.32486154e+00 | 3.40159311e+00 5.29788389e+00 2.32486154e+00 60 2.76703625e+02 2.20243236e+02 -1.48209450e+02 | 2.76703625e+02 2.20243236e+02 -1.48209450e+02 61 2.08026428e+01 1.84067895e+01 1.03872204e+01 | 2.08026428e+01 1.84067895e+01 1.03872204e+01 62 4.28738057e+01 4.00330495e+01 -1.66496147e+01 | 4.28738057e+01 4.00330495e+01 -1.66496147e+01 63 1.76163197e+01 2.26861297e+01 6.72446591e+00 | 1.76163197e+01 2.26861297e+01 6.72446591e+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 = [21, 51, 39, 16, 32, 34, 41, 35, 29, 25, 18, 49, 61, 46, 19, 53, 3, 28, 10, 14, 58, 0, 47, 56, 43, 9, 37, 42, 17, 8, 40, 62, 4, 44, 5, 7, 57, 26, 48, 2, 30, 6, 27, 24, 33, 50, 13, 22, 38, 11, 45, 1, 60, 15, 55, 54, 23, 36, 20, 63, 52, 12, 31, 59] 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)) = 1484.2014784444214 V(r_1,...,r_N) = 1484.2014784444225 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 -1.62636057e+01 -1.92608181e+01 -1.37475495e+01 | -1.62636057e+01 -1.92608181e+01 -1.37475495e+01 1 -3.26579026e+01 -9.89353229e+00 -5.34626918e+00 | -3.26579026e+01 -9.89353229e+00 -5.34626918e+00 2 2.74016058e+01 2.22761721e+01 -4.53211227e+01 | 2.74016058e+01 2.22761721e+01 -4.53211227e+01 3 -9.07104864e+01 6.56970676e+01 -1.56899638e+02 | -9.07104864e+01 6.56970676e+01 -1.56899638e+02 4 6.83547420e+00 -5.36491202e+01 1.16351840e+01 | 6.83547420e+00 -5.36491202e+01 1.16351840e+01 5 2.95918232e+01 -8.05552086e+01 -2.78384488e+01 | 2.95918232e+01 -8.05552086e+01 -2.78384488e+01 6 -6.04305676e+01 -2.51531983e+00 -1.82456269e+01 | -6.04305676e+01 -2.51531983e+00 -1.82456269e+01 7 -5.65285465e+01 1.35419570e+01 4.43159564e+01 | -5.65285465e+01 1.35419570e+01 4.43159564e+01 8 -6.89703853e+00 -6.92264281e+00 -5.84200148e+00 | -6.89703853e+00 -6.92264281e+00 -5.84200148e+00 9 4.16082528e+00 -1.76263002e+01 -8.13822379e+00 | 4.16082528e+00 -1.76263002e+01 -8.13822379e+00 10 -1.83839509e+00 -1.56068352e+01 -4.22918577e+01 | -1.83839509e+00 -1.56068352e+01 -4.22918577e+01 11 1.70509895e+02 -1.04106554e+02 -1.45600221e+02 | 1.70509895e+02 -1.04106554e+02 -1.45600221e+02 12 -9.07989849e+00 -2.84601039e+01 -1.65951930e+01 | -9.07989849e+00 -2.84601039e+01 -1.65951930e+01 13 3.20294046e+01 -3.01998336e+00 1.22794418e+01 | 3.20294046e+01 -3.01998336e+00 1.22794418e+01 14 6.04927082e+01 -1.23910900e+02 5.45774976e+01 | 6.04927082e+01 -1.23910900e+02 5.45774976e+01 15 -2.32661794e+01 3.61754327e+01 -1.15776282e+02 | -2.32661794e+01 3.61754327e+01 -1.15776282e+02 16 -9.09826240e+01 -2.09828358e+02 -3.30085327e+02 | -9.09826240e+01 -2.09828358e+02 -3.30085327e+02 17 8.27744263e+01 1.93661091e+02 3.05546546e+02 | 8.27744263e+01 1.93661091e+02 3.05546546e+02 18 -1.73264129e+00 -3.71849965e+00 -1.89348855e+01 | -1.73264129e+00 -3.71849965e+00 -1.89348855e+01 19 1.35940121e+00 1.94982022e+01 4.06233816e+00 | 1.35940121e+00 1.94982022e+01 4.06233816e+00 20 -2.06781747e+01 3.73328866e+01 -4.47866501e+01 | -2.06781747e+01 3.73328866e+01 -4.47866501e+01 21 7.20124023e+00 3.71413655e+01 1.76379664e+01 | 7.20124023e+00 3.71413655e+01 1.76379664e+01 22 -2.40010748e+01 1.43602755e+01 2.31525610e+00 | -2.40010748e+01 1.43602755e+01 2.31525610e+00 23 -5.47868849e+01 7.73075001e+01 -1.01489366e+02 | -5.47868849e+01 7.73075001e+01 -1.01489366e+02 24 -2.08406406e+01 7.09309676e+00 -4.49326000e+01 | -2.08406406e+01 7.09309676e+00 -4.49326000e+01 25 -3.55348259e+01 8.15326691e+01 -4.57569260e+01 | -3.55348259e+01 8.15326691e+01 -4.57569260e+01 26 -1.56731632e+01 -7.90990170e+00 -3.49795987e+01 | -1.56731632e+01 -7.90990170e+00 -3.49795987e+01 27 2.18015559e+01 1.79597588e+01 2.90482351e+01 | 2.18015559e+01 1.79597588e+01 2.90482351e+01 28 -3.75102790e+01 7.05582670e+01 1.46013936e+02 | -3.75102790e+01 7.05582670e+01 1.46013936e+02 29 4.08450251e+01 2.19746749e+01 1.37833772e+01 | 4.08450251e+01 2.19746749e+01 1.37833772e+01 30 -1.12331125e+01 9.17275186e+00 -1.06426433e+01 | -1.12331125e+01 9.17275186e+00 -1.06426433e+01 31 -1.65415559e+01 4.84529929e+01 -1.66288772e+01 | -1.65415559e+01 4.84529929e+01 -1.66288772e+01 32 -6.70029263e+00 -1.17776555e+01 -9.51216220e+00 | -6.70029263e+00 -1.17776555e+01 -9.51216220e+00 33 5.28384789e+01 -4.00447896e+01 -3.25761041e+01 | 5.28384789e+01 -4.00447896e+01 -3.25761041e+01 34 -4.38867101e+01 -2.71860561e+01 5.38384310e+01 | -4.38867101e+01 -2.71860561e+01 5.38384310e+01 35 -1.73738298e+00 5.75401750e+01 3.63484903e+01 | -1.73738298e+00 5.75401750e+01 3.63484903e+01 36 -5.73248913e+00 -1.72656742e+01 2.48671245e+00 | -5.73248913e+00 -1.72656742e+01 2.48671245e+00 37 -1.72487759e+01 -1.72685166e+01 3.86671527e+01 | -1.72487759e+01 -1.72685166e+01 3.86671527e+01 38 -7.74569898e+01 3.18122684e+01 3.61912952e+01 | -7.74569898e+01 3.18122684e+01 3.61912952e+01 39 -1.29770476e+02 -4.53370322e+01 6.74450132e+01 | -1.29770476e+02 -4.53370322e+01 6.74450132e+01 40 5.61142683e+00 -2.70366744e+01 9.20824811e-01 | 5.61142683e+00 -2.70366744e+01 9.20824811e-01 41 1.57412816e+02 -1.63855391e+02 -1.29952130e+02 | 1.57412816e+02 -1.63855391e+02 -1.29952130e+02 42 9.70936222e+01 -9.34452253e+01 1.29339079e+02 | 9.70936222e+01 -9.34452253e+01 1.29339079e+02 43 6.04537714e+01 -1.47423613e+01 -1.53900136e+01 | 6.04537714e+01 -1.47423613e+01 -1.53900136e+01 44 4.45870982e+00 -1.50313943e+01 -2.91589649e+00 | 4.45870982e+00 -1.50313943e+01 -2.91589649e+00 45 8.49217557e+00 4.22577257e+00 8.83112025e+00 | 8.49217557e+00 4.22577257e+00 8.83112025e+00 46 -1.42627071e+02 1.15008338e+02 1.41718178e+02 | -1.42627071e+02 1.15008338e+02 1.41718178e+02 47 -2.17148186e+01 -4.54861067e+01 6.88245694e+01 | -2.17148186e+01 -4.54861067e+01 6.88245694e+01 48 -6.71599232e+01 -1.20486490e+02 -9.33127798e+01 | -6.71599232e+01 -1.20486490e+02 -9.33127798e+01 49 5.14642784e+01 9.40531369e+01 7.91371720e+01 | 5.14642784e+01 9.40531369e+01 7.91371720e+01 50 5.77860548e+00 -9.34107539e+01 4.48448720e+01 | 5.77860548e+00 -9.34107539e+01 4.48448720e+01 51 2.35327867e+01 7.43026347e+01 4.36878118e+01 | 2.35327867e+01 7.43026347e+01 4.36878118e+01 52 1.01158516e+02 5.84717949e+01 -4.40927547e+01 | 1.01158516e+02 5.84717949e+01 -4.40927547e+01 53 2.98559562e+00 2.11829160e+01 3.23198431e+01 | 2.98559562e+00 2.11829160e+01 3.23198431e+01 54 -8.00435155e+01 -1.33667661e+01 -3.26054622e+01 | -8.00435155e+01 -1.33667661e+01 -3.26054622e+01 55 6.78394283e+01 3.56436087e+01 5.57858410e+01 | 6.78394283e+01 3.56436087e+01 5.57858410e+01 56 -2.92349900e+01 6.67830721e+01 3.90931598e+01 | -2.92349900e+01 6.67830721e+01 3.90931598e+01 57 -3.51154186e+01 2.86147768e+01 -4.62303460e+01 | -3.51154186e+01 2.86147768e+01 -4.62303460e+01 58 -8.70901284e+00 -4.94746617e+01 -5.35208282e+01 | -8.70901284e+00 -4.94746617e+01 -5.35208282e+01 59 6.40557915e+01 6.89349058e+01 6.26999213e+01 | 6.40557915e+01 6.89349058e+01 6.26999213e+01 60 -9.51716708e+01 -1.64566934e+02 -9.55454275e+01 | -9.51716708e+01 -1.64566934e+02 -9.55454275e+01 61 1.94782914e+02 2.03795293e+02 1.78760658e+02 | 1.94782914e+02 2.03795293e+02 1.78760658e+02 62 -1.11882409e+01 -2.06034147e+01 1.16132174e+01 | -1.11882409e+01 -2.06034147e+01 1.16132174e+01 63 1.77230724e+01 3.32651201e+01 3.17641171e+01 | 1.77230724e+01 3.32651201e+01 3.17641171e+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") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [31, 35, 45, 13, 39, 43, 17, 9, 32, 7, 36, 63, 22, 3, 24, 34, 55, 6, 23, 58, 47, 62, 12, 18, 14, 60, 54, 33, 37, 56, 59, 0, 8, 27, 15, 1, 10, 28, 53, 4, 46, 50, 51, 5, 49, 2, 40, 20, 52, 44, 41, 42, 48, 38, 26, 16, 29, 61, 19, 30, 25, 57, 21, 11] 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)) = 258.4455966704815 V(r_1,...,r_N) = 258.44559667048134 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 -1.78227685e+01 -1.25866056e+01 -8.20077901e+00 | -1.78227685e+01 -1.25866056e+01 -8.20077901e+00 1 1.20343641e+01 1.00981344e+01 4.44969165e+00 | 1.20343641e+01 1.00981344e+01 4.44969165e+00 2 -1.97937084e-01 1.53736145e+00 -9.65315940e+00 | -1.97937084e-01 1.53736145e+00 -9.65315940e+00 3 -7.61237896e+00 1.32452262e+01 -1.35780752e+01 | -7.61237896e+00 1.32452262e+01 -1.35780752e+01 4 1.36920515e+00 -6.27480602e+00 3.13804275e+00 | 1.36920515e+00 -6.27480602e+00 3.13804275e+00 5 5.25329964e+00 -2.71086932e+01 -1.47175711e+01 | 5.25329964e+00 -2.71086932e+01 -1.47175711e+01 6 -1.00277289e+01 -5.56180128e+00 -7.21825248e+00 | -1.00277289e+01 -5.56180128e+00 -7.21825248e+00 7 -9.95702305e+00 1.47502526e+01 7.65186158e+00 | -9.95702305e+00 1.47502526e+01 7.65186158e+00 8 -5.49241964e+00 -9.87841380e+00 -7.73586091e+00 | -5.49241964e+00 -9.87841380e+00 -7.73586091e+00 9 -5.48362642e+01 -6.53245438e+01 4.59048914e+01 | -5.48362642e+01 -6.53245438e+01 4.59048914e+01 10 5.89468411e+01 5.92422123e+01 -6.12728912e+01 | 5.89468411e+01 5.92422123e+01 -6.12728912e+01 11 9.07696576e+00 1.04017820e+01 6.50382246e+00 | 9.07696576e+00 1.04017820e+01 6.50382246e+00 12 -7.68102447e+00 -8.21349468e+00 -1.22831099e+01 | -7.68102447e+00 -8.21349468e+00 -1.22831099e+01 13 1.49371227e+01 7.84185566e-01 1.47639792e+01 | 1.49371227e+01 7.84185566e-01 1.47639792e+01 14 1.01282875e+01 -5.36027055e+00 2.14800749e+01 | 1.01282875e+01 -5.36027055e+00 2.14800749e+01 15 -3.92605941e+01 -2.24904165e+01 2.02059887e+01 | -3.92605941e+01 -2.24904165e+01 2.02059887e+01 16 -7.42053842e+00 -9.80124915e+00 -8.19258357e+00 | -7.42053842e+00 -9.80124915e+00 -8.19258357e+00 17 2.98662535e+01 -3.04851246e+01 -1.64557981e+01 | 2.98662535e+01 -3.04851246e+01 -1.64557981e+01 18 -1.58536703e+00 -1.92130531e+00 -1.55068053e+00 | -1.58536703e+00 -1.92130531e+00 -1.55068053e+00 19 -4.91485184e+01 2.35159686e+01 -1.14266944e+01 | -4.91485184e+01 2.35159686e+01 -1.14266944e+01 20 -5.59468449e+00 7.20797916e+00 5.07158538e+00 | -5.59468449e+00 7.20797916e+00 5.07158538e+00 21 7.10578430e+00 -8.09166710e+00 -7.62295719e+00 | 7.10578430e+00 -8.09166710e+00 -7.62295719e+00 22 -2.20789076e+01 4.09218194e+01 2.38922008e+01 | -2.20789076e+01 4.09218194e+01 2.38922008e+01 23 -2.37335529e+01 2.20918386e+01 -1.67182680e+01 | -2.37335529e+01 2.20918386e+01 -1.67182680e+01 24 2.00640601e-01 -1.62197297e+00 -6.32303829e-01 | 2.00640601e-01 -1.62197297e+00 -6.32303829e-01 25 2.74068328e-01 -5.72853388e+00 -2.15851520e+00 | 2.74068328e-01 -5.72853388e+00 -2.15851520e+00 26 -2.78574918e+01 -1.73502871e+01 -1.91047192e+01 | -2.78574918e+01 -1.73502871e+01 -1.91047192e+01 27 2.75870597e+01 1.73498425e+01 1.92489432e+01 | 2.75870597e+01 1.73498425e+01 1.92489432e+01 28 4.04737390e+01 2.18073895e+01 -2.35416700e+01 | 4.04737390e+01 2.18073895e+01 -2.35416700e+01 29 3.06777128e+00 -5.55238698e+00 -1.57940000e+00 | 3.06777128e+00 -5.55238698e+00 -1.57940000e+00 30 4.17894876e+01 -2.10456853e+01 -6.41282015e+00 | 4.17894876e+01 -2.10456853e+01 -6.41282015e+00 31 9.04147985e+00 7.91709941e+00 1.98827822e+01 | 9.04147985e+00 7.91709941e+00 1.98827822e+01 32 -4.06940869e+00 -6.53554617e+00 -1.59167231e+01 | -4.06940869e+00 -6.53554617e+00 -1.59167231e+01 33 -2.80656783e+01 2.13166472e+01 -1.98672623e+01 | -2.80656783e+01 2.13166472e+01 -1.98672623e+01 34 1.10089209e+01 4.46398899e-01 -3.29331968e+00 | 1.10089209e+01 4.46398899e-01 -3.29331968e+00 35 2.19756985e+01 -2.55495770e+01 -1.36307818e+01 | 2.19756985e+01 -2.55495770e+01 -1.36307818e+01 36 2.76099348e+01 -1.95819065e+01 3.23196476e+01 | 2.76099348e+01 -1.95819065e+01 3.23196476e+01 37 -4.14440620e+00 -3.76711799e+01 2.01656434e+01 | -4.14440620e+00 -3.76711799e+01 2.01656434e+01 38 -2.97615955e-01 9.99121765e-01 5.60892187e-01 | -2.97615955e-01 9.99121765e-01 5.60892187e-01 39 -1.35850436e+01 -5.75738075e+00 1.05526559e+01 | -1.35850436e+01 -5.75738075e+00 1.05526559e+01 40 -1.33719643e+00 -3.17688558e+00 -3.09916840e+00 | -1.33719643e+00 -3.17688558e+00 -3.09916840e+00 41 -1.02283921e-01 3.42197592e+00 3.44929948e+00 | -1.02283921e-01 3.42197592e+00 3.44929948e+00 42 -1.96605081e+00 2.68826428e+00 3.29293886e+00 | -1.96605081e+00 2.68826428e+00 3.29293886e+00 43 3.01636196e+00 -3.48802533e+00 -3.22456582e+00 | 3.01636196e+00 -3.48802533e+00 -3.22456582e+00 44 7.30144276e-01 4.75001939e-02 6.84197050e-01 | 7.30144276e-01 4.75001939e-02 6.84197050e-01 45 -1.15408392e+00 1.16727334e-01 -6.36783265e-01 | -1.15408392e+00 1.16727334e-01 -6.36783265e-01 46 9.62770995e+00 3.77447561e+01 -1.43070912e+01 | 9.62770995e+00 3.77447561e+01 -1.43070912e+01 47 3.58195049e+00 5.99045547e-01 8.69159039e-03 | 3.58195049e+00 5.99045547e-01 8.69159039e-03 48 -3.08030692e+01 -2.91919223e+01 -2.75962135e+01 | -3.08030692e+01 -2.91919223e+01 -2.75962135e+01 49 2.11796550e+01 2.96156705e+01 2.60773778e+01 | 2.11796550e+01 2.96156705e+01 2.60773778e+01 50 -4.38389012e+00 -2.68977816e+01 2.32487568e+00 | -4.38389012e+00 -2.68977816e+01 2.32487568e+00 51 2.36603696e+01 1.62487396e+01 2.06364353e+01 | 2.36603696e+01 1.62487396e+01 2.06364353e+01 52 -1.11455296e+01 4.11048385e+01 2.49286406e+01 | -1.11455296e+01 4.11048385e+01 2.49286406e+01 53 5.44176743e+00 6.06253431e+00 6.16388894e+00 | 5.44176743e+00 6.06253431e+00 6.16388894e+00 54 -8.45669218e-01 -1.29103999e+00 -1.27343078e+00 | -8.45669218e-01 -1.29103999e+00 -1.27343078e+00 55 1.18333389e+00 7.63118093e-01 1.04328145e+00 | 1.18333389e+00 7.63118093e-01 1.04328145e+00 56 -3.07552571e+01 -2.67185263e+01 -1.58764339e+01 | -3.07552571e+01 -2.67185263e+01 -1.58764339e+01 57 2.52254804e+01 3.29511684e+01 1.62880588e+01 | 2.52254804e+01 3.29511684e+01 1.62880588e+01 58 -7.01616764e+00 -4.26947768e-01 -4.16047458e+00 | -7.01616764e+00 -4.26947768e-01 -4.16047458e+00 59 4.86841869e+00 5.85042942e+00 5.55167309e+00 | 4.86841869e+00 5.85042942e+00 5.55167309e+00 60 -6.62979209e-01 -1.33356417e+00 4.67653235e+00 | -6.62979209e-01 -1.33356417e+00 4.67653235e+00 61 1.44098239e+00 1.77195482e+00 1.98393504e+00 | 1.44098239e+00 1.77195482e+00 1.98393504e+00 62 -1.16377657e+02 -8.51333925e+01 -9.73471147e+01 | -1.16377657e+02 -8.51333925e+01 -9.73471147e+01 63 1.15316088e+02 8.45309512e+01 9.73829430e+01 | 1.15316088e+02 8.45309512e+01 9.73829430e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [37, 10, 31, 21, 36, 47, 17, 34, 14, 61, 1, 43, 39, 49, 8, 56, 53, 6, 45, 29, 46, 3, 54, 59, 48, 25, 35, 44, 55, 19, 40, 2, 51, 58, 7, 26, 4, 0, 38, 12, 30, 60, 52, 11, 27, 18, 20, 5, 24, 13, 63, 32, 42, 16, 22, 28, 15, 57, 33, 23, 41, 9, 62, 50] 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)) = 385.45934411101376 V(r_1,...,r_N) = 385.4593441110139 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 -2.13254398e+00 -3.41314369e+00 -8.42325561e-02 | -2.13254398e+00 -3.41314369e+00 -8.42325561e-02 1 -1.78416005e+01 -3.38734439e+01 3.27052831e+00 | -1.78416005e+01 -3.38734439e+01 3.27052831e+00 2 1.91496571e+01 3.03010177e+01 -1.15537305e+01 | 1.91496571e+01 3.03010177e+01 -1.15537305e+01 3 4.24697238e+00 7.08221427e+00 -4.05384010e+00 | 4.24697238e+00 7.08221427e+00 -4.05384010e+00 4 -3.20031978e+00 -8.71696926e+00 -1.11298111e+01 | -3.20031978e+00 -8.71696926e+00 -1.11298111e+01 5 -2.10639222e+00 -7.39516784e+00 -1.29850518e+00 | -2.10639222e+00 -7.39516784e+00 -1.29850518e+00 6 -1.14382509e+01 -1.05236308e+01 -8.31665360e-01 | -1.14382509e+01 -1.05236308e+01 -8.31665360e-01 7 -2.56008614e+01 6.10857195e+00 3.83607156e+00 | -2.56008614e+01 6.10857195e+00 3.83607156e+00 8 -8.27237470e-01 -2.78554365e+00 -6.68232553e+00 | -8.27237470e-01 -2.78554365e+00 -6.68232553e+00 9 -2.70852758e+01 -3.02678563e+01 1.35098844e+01 | -2.70852758e+01 -3.02678563e+01 1.35098844e+01 10 1.49569169e+01 2.71227382e+01 -4.05696377e+01 | 1.49569169e+01 2.71227382e+01 -4.05696377e+01 11 2.26496068e+01 1.01621737e+01 1.13609716e+00 | 2.26496068e+01 1.01621737e+01 1.13609716e+00 12 -6.31511846e+01 -5.11944384e+01 -4.52243792e+01 | -6.31511846e+01 -5.11944384e+01 -4.52243792e+01 13 8.68500584e+01 -1.36257487e+01 1.89524592e+01 | 8.68500584e+01 -1.36257487e+01 1.89524592e+01 14 6.42244379e-01 1.14241729e+00 5.37149567e+00 | 6.42244379e-01 1.14241729e+00 5.37149567e+00 15 -1.90559363e+01 -1.74018358e+01 -2.89753466e+00 | -1.90559363e+01 -1.74018358e+01 -2.89753466e+00 16 -8.42804273e+00 2.04258374e+00 -7.94115849e+00 | -8.42804273e+00 2.04258374e+00 -7.94115849e+00 17 1.64248213e+01 -1.08603521e+01 -2.53653735e+01 | 1.64248213e+01 -1.08603521e+01 -2.53653735e+01 18 -2.12908164e+01 -1.48444415e+00 -1.99336199e+01 | -2.12908164e+01 -1.48444415e+00 -1.99336199e+01 19 6.99215058e+00 4.23253215e+01 -2.09054708e+01 | 6.99215058e+00 4.23253215e+01 -2.09054708e+01 20 1.55024912e+01 2.07090791e+01 -1.28270463e+01 | 1.55024912e+01 2.07090791e+01 -1.28270463e+01 21 -1.67566803e+01 -1.39553344e+01 -6.14903548e+00 | -1.67566803e+01 -1.39553344e+01 -6.14903548e+00 22 -1.74629385e+01 1.65538701e+01 2.60535546e+01 | -1.74629385e+01 1.65538701e+01 2.60535546e+01 23 -1.02093290e+01 1.44477801e+01 -1.48067920e+01 | -1.02093290e+01 1.44477801e+01 -1.48067920e+01 24 -4.29838384e+01 -2.03869159e+01 -2.22606814e+01 | -4.29838384e+01 -2.03869159e+01 -2.22606814e+01 25 1.46457047e+01 -1.91816993e+01 3.70699204e+01 | 1.46457047e+01 -1.91816993e+01 3.70699204e+01 26 2.91485429e+01 2.17347085e+01 -3.47588968e+01 | 2.91485429e+01 2.17347085e+01 -3.47588968e+01 27 3.72422237e+00 1.33195359e+01 4.37722173e+00 | 3.72422237e+00 1.33195359e+01 4.37722173e+00 28 1.52109428e+01 1.12938925e+01 -1.27199594e+01 | 1.52109428e+01 1.12938925e+01 -1.27199594e+01 29 6.80588374e+00 7.20030106e+00 -2.71289195e-02 | 6.80588374e+00 7.20030106e+00 -2.71289195e-02 30 1.25143022e+01 -2.25221864e+01 2.27388400e+01 | 1.25143022e+01 -2.25221864e+01 2.27388400e+01 31 3.04251258e+00 7.40645703e+00 2.57423801e+00 | 3.04251258e+00 7.40645703e+00 2.57423801e+00 32 -4.12363625e+00 -2.41292136e+00 -6.41658285e-01 | -4.12363625e+00 -2.41292136e+00 -6.41658285e-01 33 -9.30641731e+00 -2.03078203e+01 8.50304220e+00 | -9.30641731e+00 -2.03078203e+01 8.50304220e+00 34 1.16690913e+01 -8.09245233e+00 -1.63059525e+01 | 1.16690913e+01 -8.09245233e+00 -1.63059525e+01 35 1.90062866e+01 1.31774387e+01 2.19441344e+01 | 1.90062866e+01 1.31774387e+01 2.19441344e+01 36 -3.09893092e+00 -5.51117597e+00 -3.86566648e-01 | -3.09893092e+00 -5.51117597e+00 -3.86566648e-01 37 -2.00024582e+01 -6.40109508e+00 1.85911179e+01 | -2.00024582e+01 -6.40109508e+00 1.85911179e+01 38 -1.53638391e+01 1.15202241e+00 7.33341279e+00 | -1.53638391e+01 1.15202241e+00 7.33341279e+00 39 -1.08076207e+01 -8.36950547e+00 1.44658155e+01 | -1.08076207e+01 -8.36950547e+00 1.44658155e+01 40 3.99331216e+00 -7.50615104e+00 -8.82947149e-01 | 3.99331216e+00 -7.50615104e+00 -8.82947149e-01 41 -9.42337514e+00 4.28317998e-01 -4.14974958e+01 | -9.42337514e+00 4.28317998e-01 -4.14974958e+01 42 -1.16340921e+01 3.99191922e+01 3.78374517e+01 | -1.16340921e+01 3.99191922e+01 3.78374517e+01 43 5.47084568e+01 -2.23588774e+01 -3.77173935e+01 | 5.47084568e+01 -2.23588774e+01 -3.77173935e+01 44 -1.42824646e+01 -5.31584830e+01 -1.02055289e+01 | -1.42824646e+01 -5.31584830e+01 -1.02055289e+01 45 5.37697319e+01 2.75508037e+01 4.52633045e+01 | 5.37697319e+01 2.75508037e+01 4.52633045e+01 46 -9.67822984e+00 1.12318312e+01 5.68063331e+00 | -9.67822984e+00 1.12318312e+01 5.68063331e+00 47 2.51661411e+00 8.06365104e+00 1.62292264e+01 | 2.51661411e+00 8.06365104e+00 1.62292264e+01 48 -1.66806203e+01 -1.57051779e+01 -1.14911258e+01 | -1.66806203e+01 -1.57051779e+01 -1.14911258e+01 49 -2.59336028e+01 -1.39340905e+01 3.10094870e+01 | -2.59336028e+01 -1.39340905e+01 3.10094870e+01 50 -1.13574953e+01 2.25424540e+00 -5.81940937e+01 | -1.13574953e+01 2.25424540e+00 -5.81940937e+01 51 2.82105322e+01 4.77480169e+01 2.65569075e+01 | 2.82105322e+01 4.77480169e+01 2.65569075e+01 52 -4.28313493e+01 -2.91765779e+01 -4.55415313e+01 | -4.28313493e+01 -2.91765779e+01 -4.55415313e+01 53 3.98813152e+01 2.63930525e+01 7.01720835e+01 | 3.98813152e+01 2.63930525e+01 7.01720835e+01 54 -1.43418632e+01 -1.02622746e+00 1.02952594e-01 | -1.43418632e+01 -1.02622746e+00 1.02952594e-01 55 4.51158486e+00 9.90705219e+00 1.05436394e+01 | 4.51158486e+00 9.90705219e+00 1.05436394e+01 56 -4.37556922e+01 -7.69975022e+01 -1.49276340e+01 | -4.37556922e+01 -7.69975022e+01 -1.49276340e+01 57 6.17292124e+01 7.08584109e+01 1.19236262e+01 | 6.17292124e+01 7.08584109e+01 1.19236262e+01 58 -2.81632065e+00 -5.00041327e+00 -1.14465065e+01 | -2.81632065e+00 -5.00041327e+00 -1.14465065e+01 59 6.86160255e+00 4.01092895e+00 1.15124746e+01 | 6.86160255e+00 4.01092895e+00 1.15124746e+01 60 -2.71895489e+01 1.76599044e+01 4.65673397e+01 | -2.71895489e+01 1.76599044e+01 4.65673397e+01 61 4.55955587e+00 7.62772987e+00 8.05873665e+00 | 4.55955587e+00 7.62772987e+00 8.05873665e+00 62 1.60827588e+01 1.53846589e+01 1.84264176e+01 | 1.60827588e+01 1.53846589e+01 1.84264176e+01 63 2.19172042e+00 1.22726164e+00 1.64714413e+00 | 2.19172042e+00 1.22726164e+00 1.64714413e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to 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.