!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 Supported species : Br Cl Cs F I K Li Na Rb random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Br (Configuration in file "config-Br.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [19, 43, 5, 52, 38, 2, 34, 60, 25, 24, 47, 12, 11, 59, 21, 35, 44, 63, 57, 0, 61, 14, 55, 37, 9, 8, 54, 36, 62, 30, 29, 53, 40, 50, 6, 15, 27, 23, 4, 41, 32, 39, 51, 1, 16, 46, 45, 10, 58, 56, 33, 42, 3, 31, 26, 22, 49, 18, 48, 13, 7, 20, 28, 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)) = 2354.5727319907323 V(r_1,...,r_N) = 2354.5727319907296 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 -4.32355529e+01 -2.12768363e+01 -1.95250759e+01 | -4.32355529e+01 -2.12768363e+01 -1.95250759e+01 1 -1.25701351e+01 -8.80464780e+01 5.11563853e+01 | -1.25701351e+01 -8.80464780e+01 5.11563853e+01 2 1.77109623e+01 6.00914507e+01 -8.71378866e+01 | 1.77109623e+01 6.00914507e+01 -8.71378866e+01 3 1.91304369e+01 1.09848970e+01 -3.88503111e+01 | 1.91304369e+01 1.09848970e+01 -3.88503111e+01 4 -7.26530963e+01 -6.03009222e+01 -4.74148992e+00 | -7.26530963e+01 -6.03009222e+01 -4.74148992e+00 5 8.26524987e+01 2.36622933e+01 -3.36957319e+01 | 8.26524987e+01 2.36622933e+01 -3.36957319e+01 6 -2.65409484e+01 3.20707914e+00 -1.12492076e+01 | -2.65409484e+01 3.20707914e+00 -1.12492076e+01 7 -8.88827523e+01 1.38310467e+02 -8.22747610e+01 | -8.88827523e+01 1.38310467e+02 -8.22747610e+01 8 -2.82276766e+01 -4.99580101e+01 -5.26962078e+01 | -2.82276766e+01 -4.99580101e+01 -5.26962078e+01 9 1.36324491e+01 -8.78860658e+00 2.78844421e+01 | 1.36324491e+01 -8.78860658e+00 2.78844421e+01 10 -4.71309858e+00 -2.00817716e+01 -6.99141982e+01 | -4.71309858e+00 -2.00817716e+01 -6.99141982e+01 11 6.32250717e+01 2.74224178e+01 1.88505895e+01 | 6.32250717e+01 2.74224178e+01 1.88505895e+01 12 -1.13290859e+01 -3.97633320e+01 -2.36033426e+01 | -1.13290859e+01 -3.97633320e+01 -2.36033426e+01 13 1.01708978e+02 -6.47211550e+01 -1.77733526e+01 | 1.01708978e+02 -6.47211550e+01 -1.77733526e+01 14 -3.18110254e+01 -1.03883845e+01 -1.42171183e+01 | -3.18110254e+01 -1.03883845e+01 -1.42171183e+01 15 2.98390031e+01 2.00568205e+01 2.85962541e+01 | 2.98390031e+01 2.00568205e+01 2.85962541e+01 16 -4.01504970e+01 -2.69638197e+01 -3.33374853e+01 | -4.01504970e+01 -2.69638197e+01 -3.33374853e+01 17 1.46777414e+01 1.04387556e+01 1.57879593e+01 | 1.46777414e+01 1.04387556e+01 1.57879593e+01 18 -1.33127083e+01 -2.12766756e+00 -4.93651975e+01 | -1.33127083e+01 -2.12766756e+00 -4.93651975e+01 19 -1.07163614e+02 1.03488725e+02 -6.30299722e+01 | -1.07163614e+02 1.03488725e+02 -6.30299722e+01 20 -2.24465025e+01 -4.28687209e+00 -2.59324094e+01 | -2.24465025e+01 -4.28687209e+00 -2.59324094e+01 21 5.11281568e+01 3.43075566e+01 1.91957100e+01 | 5.11281568e+01 3.43075566e+01 1.91957100e+01 22 -4.69406658e+01 -7.93088682e+00 -4.28574694e+01 | -4.69406658e+01 -7.93088682e+00 -4.28574694e+01 23 4.29392228e+00 6.34888426e+01 3.29246758e+01 | 4.29392228e+00 6.34888426e+01 3.29246758e+01 24 3.25284343e+00 1.08300482e-01 -2.96985637e+01 | 3.25284343e+00 1.08300482e-01 -2.96985637e+01 25 -4.64591061e+01 4.54796752e+01 -5.09011767e+01 | -4.64591061e+01 4.54796752e+01 -5.09011767e+01 26 -6.02385227e+01 -6.37446742e+00 -7.04215583e+01 | -6.02385227e+01 -6.37446742e+00 -7.04215583e+01 27 7.55377209e+01 3.23376676e+01 4.90092104e+01 | 7.55377209e+01 3.23376676e+01 4.90092104e+01 28 4.55542905e+01 -5.97895000e+01 4.14891658e+01 | 4.55542905e+01 -5.97895000e+01 4.14891658e+01 29 5.12794475e+01 3.32881049e+00 1.27188788e+01 | 5.12794475e+01 3.32881049e+00 1.27188788e+01 30 1.05761310e+02 -4.49346781e+01 5.03944161e+01 | 1.05761310e+02 -4.49346781e+01 5.03944161e+01 31 -4.51921164e+01 6.35574923e+01 -2.45386057e+01 | -4.51921164e+01 6.35574923e+01 -2.45386057e+01 32 -8.50090498e+01 -7.05383640e+01 -3.66718356e+01 | -8.50090498e+01 -7.05383640e+01 -3.66718356e+01 33 3.30425219e+01 3.95772016e+01 5.02781993e+01 | 3.30425219e+01 3.95772016e+01 5.02781993e+01 34 6.62240223e+01 -1.52650601e+02 7.48927866e+01 | 6.62240223e+01 -1.52650601e+02 7.48927866e+01 35 -5.77262275e+01 -7.96600145e+01 7.38502106e+01 | -5.77262275e+01 -7.96600145e+01 7.38502106e+01 36 -2.09032583e+00 -2.09750279e+01 2.77457764e+01 | -2.09032583e+00 -2.09750279e+01 2.77457764e+01 37 -3.88143619e+01 -4.09997613e+01 3.87024501e+01 | -3.88143619e+01 -4.09997613e+01 3.87024501e+01 38 -6.14260276e+01 -4.43165297e+01 -2.50351869e+01 | -6.14260276e+01 -4.43165297e+01 -2.50351869e+01 39 -3.01550127e+01 -2.96184128e+01 9.31641494e+01 | -3.01550127e+01 -2.96184128e+01 9.31641494e+01 40 6.88868091e+00 -2.10784454e+01 2.79409491e+01 | 6.88868091e+00 -2.10784454e+01 2.79409491e+01 41 -4.05214854e+01 7.82684031e+01 -8.75231977e+01 | -4.05214854e+01 7.82684031e+01 -8.75231977e+01 42 -9.46071812e+01 2.13092799e+01 -4.89374632e+01 | -9.46071812e+01 2.13092799e+01 -4.89374632e+01 43 6.78457725e+01 6.22379890e+01 8.50355234e+01 | 6.78457725e+01 6.22379890e+01 8.50355234e+01 44 7.62500087e+01 -1.36046090e+02 5.49310985e+01 | 7.62500087e+01 -1.36046090e+02 5.49310985e+01 45 1.35505786e+01 2.73861920e+00 1.44332040e+01 | 1.35505786e+01 2.73861920e+00 1.44332040e+01 46 -1.25595260e+01 1.12314324e+01 -1.23026731e+01 | -1.25595260e+01 1.12314324e+01 -1.23026731e+01 47 2.08535860e+01 3.35736539e+01 5.52612700e+01 | 2.08535860e+01 3.35736539e+01 5.52612700e+01 48 -7.50444622e+01 -2.88888185e+01 -1.92494978e+00 | -7.50444622e+01 -2.88888185e+01 -1.92494978e+00 49 1.40534429e+01 2.17394695e+01 1.60967859e+01 | 1.40534429e+01 2.17394695e+01 1.60967859e+01 50 -1.69220340e+01 -4.61534367e+01 -4.52100993e+01 | -1.69220340e+01 -4.61534367e+01 -4.52100993e+01 51 3.03437675e+01 8.15489384e+01 5.22436210e+01 | 3.03437675e+01 8.15489384e+01 5.22436210e+01 52 2.85788211e+01 6.88475677e+01 -3.07712767e+01 | 2.85788211e+01 6.88475677e+01 -3.07712767e+01 53 1.84925982e+01 1.57893520e+01 4.27175500e+01 | 1.84925982e+01 1.57893520e+01 4.27175500e+01 54 -3.08063921e+01 2.05759946e+01 1.55410475e+01 | -3.08063921e+01 2.05759946e+01 1.55410475e+01 55 3.05734494e+00 7.80590939e+00 1.56026471e+01 | 3.05734494e+00 7.80590939e+00 1.56026471e+01 56 6.45494294e+01 5.10727573e+01 -4.38159822e+01 | 6.45494294e+01 5.10727573e+01 -4.38159822e+01 57 5.52136237e+01 -9.42308352e+01 -1.05664563e+02 | 5.52136237e+01 -9.42308352e+01 -1.05664563e+02 58 7.16114470e+01 -6.78734815e+00 3.94813437e+01 | 7.16114470e+01 -6.78734815e+00 3.94813437e+01 59 1.04878456e+01 8.77867411e+00 -1.64131053e+00 | 1.04878456e+01 8.77867411e+00 -1.64131053e+00 60 1.34867405e+01 -6.95886010e+00 2.77539193e+00 | 1.34867405e+01 -6.95886010e+00 2.77539193e+00 61 1.97881728e+01 1.09069774e+01 2.23011831e+01 | 1.97881728e+01 1.09069774e+01 2.23011831e+01 62 -5.78654845e+01 7.86702432e+01 9.83723767e+01 | -5.78654845e+01 7.86702432e+01 9.83723767e+01 63 1.17114378e+01 3.96922190e+01 3.58844081e+01 | 1.17114378e+01 3.96922190e+01 3.58844081e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cl (Configuration in file "config-Cl.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [9, 34, 50, 31, 39, 61, 17, 36, 54, 0, 41, 27, 35, 37, 52, 22, 57, 6, 60, 28, 55, 56, 15, 30, 42, 51, 43, 11, 19, 47, 23, 3, 53, 58, 1, 12, 7, 13, 63, 4, 45, 10, 24, 26, 49, 40, 59, 29, 62, 44, 2, 25, 14, 32, 8, 20, 21, 16, 33, 46, 18, 5, 48, 38] 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)) = 1349.187416879263 V(r_1,...,r_N) = 1349.1874168792604 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 -4.71108962e+01 -3.97500617e+01 -3.34357599e+01 | -4.71108962e+01 -3.97500617e+01 -3.34357599e+01 1 2.28545294e+01 1.08609955e+01 2.60255716e+01 | 2.28545294e+01 1.08609955e+01 2.60255716e+01 2 2.55541787e+00 -5.99792951e+00 -4.38324475e+01 | 2.55541787e+00 -5.99792951e+00 -4.38324475e+01 3 1.67600153e+01 -1.50438541e+01 -9.83440650e+00 | 1.67600153e+01 -1.50438541e+01 -9.83440650e+00 4 -1.01642581e+01 -4.03113268e+01 -7.73400060e+00 | -1.01642581e+01 -4.03113268e+01 -7.73400060e+00 5 3.02499085e+01 1.17607693e+01 4.80063012e+00 | 3.02499085e+01 1.17607693e+01 4.80063012e+00 6 -2.23402911e+01 -5.76013425e+00 -6.09501205e+00 | -2.23402911e+01 -5.76013425e+00 -6.09501205e+00 7 5.31908067e+00 -9.49500621e+00 6.63501645e+00 | 5.31908067e+00 -9.49500621e+00 6.63501645e+00 8 -5.84469315e+01 -3.01036214e+01 -6.48083320e+01 | -5.84469315e+01 -3.01036214e+01 -6.48083320e+01 9 1.45010194e+01 1.12143575e+01 4.02870544e+01 | 1.45010194e+01 1.12143575e+01 4.02870544e+01 10 1.33006066e+01 1.07129238e+01 -2.18218317e+01 | 1.33006066e+01 1.07129238e+01 -2.18218317e+01 11 1.84253325e+01 2.33628011e+00 -3.62373128e+00 | 1.84253325e+01 2.33628011e+00 -3.62373128e+00 12 2.94747709e+00 -4.11304723e+01 -1.67990753e+01 | 2.94747709e+00 -4.11304723e+01 -1.67990753e+01 13 4.06260538e+01 8.79368185e+00 3.48396435e+01 | 4.06260538e+01 8.79368185e+00 3.48396435e+01 14 1.14259841e+01 1.02568028e+00 6.69954777e+00 | 1.14259841e+01 1.02568028e+00 6.69954777e+00 15 -2.89199900e+00 -5.13395942e+00 3.76759829e+00 | -2.89199900e+00 -5.13395942e+00 3.76759829e+00 16 -1.42964824e+01 -1.47632737e+01 -3.49930258e+01 | -1.42964824e+01 -1.47632737e+01 -3.49930258e+01 17 -1.60703264e+01 -2.38236712e+01 -1.70796742e+01 | -1.60703264e+01 -2.38236712e+01 -1.70796742e+01 18 -7.75118428e+00 -1.72482796e+00 -2.02748627e+01 | -7.75118428e+00 -1.72482796e+00 -2.02748627e+01 19 -6.91380396e+00 2.37155699e+01 -7.05818191e+00 | -6.91380396e+00 2.37155699e+01 -7.05818191e+00 20 1.27929448e+01 4.80895220e+01 1.00029875e+01 | 1.27929448e+01 4.80895220e+01 1.00029875e+01 21 -4.25322441e+00 -1.11312180e+01 -2.18453251e+01 | -4.25322441e+00 -1.11312180e+01 -2.18453251e+01 22 -1.83828916e+01 5.38094646e+01 3.07630807e+01 | -1.83828916e+01 5.38094646e+01 3.07630807e+01 23 -1.96049326e+01 2.11533075e+01 -1.15674317e+01 | -1.96049326e+01 2.11533075e+01 -1.15674317e+01 24 -1.32915622e+01 -1.01854330e+01 -2.79053601e+01 | -1.32915622e+01 -1.01854330e+01 -2.79053601e+01 25 -7.92370685e+00 9.22951730e+00 -3.16446371e+01 | -7.92370685e+00 9.22951730e+00 -3.16446371e+01 26 1.44506852e+01 3.54038337e+01 -3.71213203e+01 | 1.44506852e+01 3.54038337e+01 -3.71213203e+01 27 1.00591021e+01 1.26922785e+01 -2.07288469e+00 | 1.00591021e+01 1.26922785e+01 -2.07288469e+00 28 1.98833159e+01 -2.27257780e+01 3.75123840e+01 | 1.98833159e+01 -2.27257780e+01 3.75123840e+01 29 1.78257082e+01 -8.95339456e+00 -1.46318277e+00 | 1.78257082e+01 -8.95339456e+00 -1.46318277e+00 30 -9.79284180e+00 -1.95817888e+01 -4.87920693e+00 | -9.79284180e+00 -1.95817888e+01 -4.87920693e+00 31 1.40300333e+01 4.49523961e+01 2.48527235e+01 | 1.40300333e+01 4.49523961e+01 2.48527235e+01 32 -3.16461304e+01 -2.77406317e+01 -1.74733273e+01 | -3.16461304e+01 -2.77406317e+01 -1.74733273e+01 33 -3.82129628e+01 -3.07589877e+01 3.91463327e+01 | -3.82129628e+01 -3.07589877e+01 3.91463327e+01 34 1.63027487e+01 3.25103905e+01 -3.32249195e+01 | 1.63027487e+01 3.25103905e+01 -3.32249195e+01 35 7.20585308e+00 2.28600891e+01 7.52333468e+00 | 7.20585308e+00 2.28600891e+01 7.52333468e+00 36 -9.80646650e+00 -4.97319145e+01 -2.53843554e+01 | -9.80646650e+00 -4.97319145e+01 -2.53843554e+01 37 1.26881527e+01 1.70147137e+01 6.18384980e+01 | 1.26881527e+01 1.70147137e+01 6.18384980e+01 38 -2.08457579e+01 -1.47671741e+01 -6.95699068e+00 | -2.08457579e+01 -1.47671741e+01 -6.95699068e+00 39 1.03729258e+01 1.68777118e+01 1.84063463e+01 | 1.03729258e+01 1.68777118e+01 1.84063463e+01 40 -5.01997500e+00 -2.25808442e+01 -1.03912339e+01 | -5.01997500e+00 -2.25808442e+01 -1.03912339e+01 41 2.44325717e+01 -4.16988842e+00 -2.61905226e+01 | 2.44325717e+01 -4.16988842e+00 -2.61905226e+01 42 4.64599647e+00 -1.14660508e+01 -2.54162321e+00 | 4.64599647e+00 -1.14660508e+01 -2.54162321e+00 43 3.03014801e+01 8.63774038e+00 1.59804350e+01 | 3.03014801e+01 8.63774038e+00 1.59804350e+01 44 1.08195263e+01 -1.79983163e+01 3.92420046e+00 | 1.08195263e+01 -1.79983163e+01 3.92420046e+00 45 5.05299744e+00 1.58824980e+00 7.84839930e+00 | 5.05299744e+00 1.58824980e+00 7.84839930e+00 46 -1.36564604e+01 1.29496310e+01 4.08518310e+01 | -1.36564604e+01 1.29496310e+01 4.08518310e+01 47 -6.86556339e-01 -3.43800619e+00 1.93413470e+01 | -6.86556339e-01 -3.43800619e+00 1.93413470e+01 48 -3.10013182e+01 3.11429405e+00 1.04452576e+01 | -3.10013182e+01 3.11429405e+00 1.04452576e+01 49 -2.98560815e+01 2.51066881e+01 -3.72125338e+01 | -2.98560815e+01 2.51066881e+01 -3.72125338e+01 50 -2.24072054e+01 -2.31615392e+01 -5.80931546e+01 | -2.24072054e+01 -2.31615392e+01 -5.80931546e+01 51 3.35219433e+01 6.21145610e+01 6.40671180e+01 | 3.35219433e+01 6.21145610e+01 6.40671180e+01 52 3.19714168e+01 -4.62669405e+01 3.16193495e+01 | 3.19714168e+01 -4.62669405e+01 3.16193495e+01 53 -8.85549227e+00 -4.43123188e+00 2.89290147e+01 | -8.85549227e+00 -4.43123188e+00 2.89290147e+01 54 -4.90559840e+01 -1.10250915e+01 2.23367772e+01 | -4.90559840e+01 -1.10250915e+01 2.23367772e+01 55 1.07779190e+01 3.75758413e+01 1.67748484e+01 | 1.07779190e+01 3.75758413e+01 1.67748484e+01 56 -6.54256231e+01 -8.20195408e+01 -5.10739403e+00 | -6.54256231e+01 -8.20195408e+01 -5.10739403e+00 57 5.84493029e+01 3.53440114e+01 -5.16016856e+01 | 5.84493029e+01 3.53440114e+01 -5.16016856e+01 58 5.31721597e+00 9.95244772e+00 -1.23115253e+01 | 5.31721597e+00 9.95244772e+00 -1.23115253e+01 59 1.37631737e+01 1.83499159e+01 1.20763746e+01 | 1.37631737e+01 1.83499159e+01 1.20763746e+01 60 3.29437477e+01 -1.55420088e+01 2.86750812e+01 | 3.29437477e+01 -1.55420088e+01 2.86750812e+01 61 7.01533836e+00 3.54057686e-01 8.95657561e+00 | 7.01533836e+00 3.54057686e-01 8.95657561e+00 62 -1.60623530e+00 4.61215840e+01 3.73949711e+01 | -1.60623530e+00 4.61215840e+01 3.73949711e+01 63 3.72805693e+00 1.44914123e+01 1.00566260e+01 | 3.72805693e+00 1.44914123e+01 1.00566260e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cs (Configuration in file "config-Cs.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 44, 63, 0, 25, 40, 41, 8, 7, 11, 29, 9, 22, 33, 38, 62, 48, 47, 36, 37, 32, 51, 12, 34, 45, 4, 49, 30, 56, 10, 27, 46, 20, 13, 23, 61, 18, 19, 14, 43, 5, 6, 59, 39, 1, 24, 31, 17, 16, 26, 54, 21, 60, 58, 50, 57, 28, 55, 53, 42, 52, 35, 15, 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)) = 12196.220810658097 V(r_1,...,r_N) = 12196.220810658082 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 -6.07610459e+02 -2.85035578e+02 -4.60757951e+02 | -6.07610459e+02 -2.85035578e+02 -4.60757951e+02 1 6.00181566e+02 2.19928444e+02 3.93283023e+02 | 6.00181566e+02 2.19928444e+02 3.93283023e+02 2 -1.53082518e+02 -3.21423143e+02 -4.35825095e+02 | -1.53082518e+02 -3.21423143e+02 -4.35825095e+02 3 5.23296644e+02 -8.39847265e+02 -4.12861711e+02 | 5.23296644e+02 -8.39847265e+02 -4.12861711e+02 4 -7.02456730e+02 -9.47028971e+02 -5.74916011e+02 | -7.02456730e+02 -9.47028971e+02 -5.74916011e+02 5 2.86923494e+02 3.12498389e+02 1.02185407e+03 | 2.86923494e+02 3.12498389e+02 1.02185407e+03 6 -9.45643054e+01 1.32012157e+01 2.77163819e+01 | -9.45643054e+01 1.32012157e+01 2.77163819e+01 7 -2.40153900e+02 3.92376592e+01 3.32008840e+01 | -2.40153900e+02 3.92376592e+01 3.32008840e+01 8 -7.26543578e+02 -8.90963678e+02 -6.00034036e+02 | -7.26543578e+02 -8.90963678e+02 -6.00034036e+02 9 7.24382420e+02 6.14173569e+02 4.81873222e+02 | 7.24382420e+02 6.14173569e+02 4.81873222e+02 10 -9.48658898e+01 1.89457601e+01 -3.01983103e+02 | -9.48658898e+01 1.89457601e+01 -3.01983103e+02 11 2.16802069e+02 9.71137047e+01 1.63930642e+02 | 2.16802069e+02 9.71137047e+01 1.63930642e+02 12 -4.15511303e+02 -7.67612750e+02 -7.15933808e+02 | -4.15511303e+02 -7.67612750e+02 -7.15933808e+02 13 5.74347110e+02 6.54018871e+02 7.36994777e+02 | 5.74347110e+02 6.54018871e+02 7.36994777e+02 14 3.94712433e+02 4.40495037e+02 -3.57755275e+02 | 3.94712433e+02 4.40495037e+02 -3.57755275e+02 15 -1.39842303e+02 1.62529539e+02 -1.94068922e+02 | -1.39842303e+02 1.62529539e+02 -1.94068922e+02 16 -4.63144711e+01 -6.47713000e+01 -6.37835255e+01 | -4.63144711e+01 -6.47713000e+01 -6.37835255e+01 17 -4.19403320e+02 -4.88096733e+02 1.65976075e+02 | -4.19403320e+02 -4.88096733e+02 1.65976075e+02 18 3.73911913e+02 5.30545088e+02 -7.09939344e+02 | 3.73911913e+02 5.30545088e+02 -7.09939344e+02 19 -1.81106825e-01 3.17808571e+02 -1.13785401e+02 | -1.81106825e-01 3.17808571e+02 -1.13785401e+02 20 -2.60379088e+02 1.27249505e+03 5.02314071e+02 | -2.60379088e+02 1.27249505e+03 5.02314071e+02 21 -5.75250021e+02 -1.70100296e+02 6.19266446e+02 | -5.75250021e+02 -1.70100296e+02 6.19266446e+02 22 -3.76930992e+02 1.03845144e+02 2.30021391e+02 | -3.76930992e+02 1.03845144e+02 2.30021391e+02 23 -4.02787342e+01 1.21294170e+02 3.24252452e+00 | -4.02787342e+01 1.21294170e+02 3.24252452e+00 24 -4.58629815e+01 -3.52267494e+01 -1.31094030e+02 | -4.58629815e+01 -3.52267494e+01 -1.31094030e+02 25 2.73168656e+02 -3.00160070e+02 -3.82656509e+02 | 2.73168656e+02 -3.00160070e+02 -3.82656509e+02 26 -2.65907505e+02 -1.40801791e+02 -3.08747352e+02 | -2.65907505e+02 -1.40801791e+02 -3.08747352e+02 27 3.43092078e+02 2.37950299e+02 2.31438764e+02 | 3.43092078e+02 2.37950299e+02 2.31438764e+02 28 -2.35934317e+02 -4.97911528e+02 -2.04587750e+02 | -2.35934317e+02 -4.97911528e+02 -2.04587750e+02 29 1.82000973e+03 -3.74549469e+02 -9.70378743e+02 | 1.82000973e+03 -3.74549469e+02 -9.70378743e+02 30 4.72695013e+02 3.12758466e+02 -7.60043917e+01 | 4.72695013e+02 3.12758466e+02 -7.60043917e+01 31 -2.25525616e+01 1.19514839e+02 1.28714545e+01 | -2.25525616e+01 1.19514839e+02 1.28714545e+01 32 -4.68792044e+02 -2.79682629e+02 -5.72494827e+02 | -4.68792044e+02 -2.79682629e+02 -5.72494827e+02 33 2.35657932e+02 3.49519751e+02 3.34877828e+02 | 2.35657932e+02 3.49519751e+02 3.34877828e+02 34 1.02708808e+01 -1.12338333e+02 1.76163927e+02 | 1.02708808e+01 -1.12338333e+02 1.76163927e+02 35 1.48147694e+03 -1.33339972e+03 -7.54224907e+02 | 1.48147694e+03 -1.33339972e+03 -7.54224907e+02 36 -4.91551337e+01 -4.57265869e+02 -1.65556341e+01 | -4.91551337e+01 -4.57265869e+02 -1.65556341e+01 37 2.43582353e+02 2.07553259e+02 2.91624249e+02 | 2.43582353e+02 2.07553259e+02 2.91624249e+02 38 -1.26907293e+02 -1.16053459e+02 -1.32406390e+02 | -1.26907293e+02 -1.16053459e+02 -1.32406390e+02 39 3.29029827e+01 1.15982670e+02 2.50465858e+02 | 3.29029827e+01 1.15982670e+02 2.50465858e+02 40 -1.88642740e+01 -1.24309931e+02 2.15292350e+01 | -1.88642740e+01 -1.24309931e+02 2.15292350e+01 41 -2.99648758e+02 -1.34292228e+01 -7.12371238e+01 | -2.99648758e+02 -1.34292228e+01 -7.12371238e+01 42 -7.54257685e+01 -1.81441137e+02 -1.31483289e+02 | -7.54257685e+01 -1.81441137e+02 -1.31483289e+02 43 4.81333300e+02 3.33350325e+02 3.21673764e+02 | 4.81333300e+02 3.33350325e+02 3.21673764e+02 44 5.45096545e+02 -4.62632497e+02 3.30653762e+01 | 5.45096545e+02 -4.62632497e+02 3.30653762e+01 45 2.86233672e+01 3.22241426e+01 1.08767803e+02 | 2.86233672e+01 3.22241426e+01 1.08767803e+02 46 -4.08221407e+02 -1.93879999e+02 -2.24196291e+01 | -4.08221407e+02 -1.93879999e+02 -2.24196291e+01 47 1.89186519e+02 4.18288380e+02 2.90270840e+02 | 1.89186519e+02 4.18288380e+02 2.90270840e+02 48 -9.27422186e+01 1.39165420e+01 -6.95470931e+01 | -9.27422186e+01 1.39165420e+01 -6.95470931e+01 49 -9.67572371e+02 -1.42389756e+03 1.51586558e+03 | -9.67572371e+02 -1.42389756e+03 1.51586558e+03 50 9.45134724e+02 8.38791085e+02 -1.96055417e+03 | 9.45134724e+02 8.38791085e+02 -1.96055417e+03 51 2.85789365e+02 4.53111761e+02 2.38930705e+02 | 2.85789365e+02 4.53111761e+02 2.38930705e+02 52 -1.47767753e+03 1.26264505e+03 7.87597968e+02 | -1.47767753e+03 1.26264505e+03 7.87597968e+02 53 -6.18222449e+02 -7.42370203e+02 1.09292050e+03 | -6.18222449e+02 -7.42370203e+02 1.09292050e+03 54 -3.83932354e+02 3.19279506e+02 2.61165560e+02 | -3.83932354e+02 3.19279506e+02 2.61165560e+02 55 -1.93088002e+01 3.87897048e+01 4.22331822e+01 | -1.93088002e+01 3.87897048e+01 4.22331822e+01 56 -1.54652881e+02 -1.88879239e+02 -5.77962214e+01 | -1.54652881e+02 -1.88879239e+02 -5.77962214e+01 57 -1.55934100e+02 -6.86168993e+01 6.08957040e+02 | -1.55934100e+02 -6.86168993e+01 6.08957040e+02 58 -1.22104723e+03 7.07567039e+02 5.33640343e+02 | -1.22104723e+03 7.07567039e+02 5.33640343e+02 59 1.81086449e+02 3.49841465e+02 2.01885434e+02 | 1.81086449e+02 3.49841465e+02 2.01885434e+02 60 -7.61256872e+02 -8.20166533e+02 -4.84320235e+01 | -7.61256872e+02 -8.20166533e+02 -4.84320235e+01 61 8.48635689e+02 8.61858287e+02 1.23986748e+02 | 8.48635689e+02 8.61858287e+02 1.23986748e+02 62 4.76298020e+02 5.59822583e+02 -1.04411551e+03 | 4.76298020e+02 5.59822583e+02 -1.04411551e+03 63 1.74389372e+02 1.90997186e+02 3.67741092e+01 | 1.74389372e+02 1.90997186e+02 3.67741092e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = F (Configuration in file "config-F.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [20, 49, 11, 12, 16, 53, 61, 14, 13, 28, 18, 2, 3, 8, 7, 44, 4, 59, 10, 51, 0, 43, 48, 54, 60, 32, 40, 42, 9, 58, 36, 52, 25, 55, 63, 57, 30, 38, 37, 45, 26, 47, 27, 21, 15, 39, 62, 41, 22, 1, 56, 19, 31, 5, 23, 33, 50, 35, 29, 17, 24, 6, 46, 34] 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)) = 218.39258462397893 V(r_1,...,r_N) = 218.3925846239788 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 -9.17800927e+00 -6.89606402e+00 -7.86167031e+00 | -9.17800927e+00 -6.89606402e+00 -7.86167031e+00 1 -5.82067203e+00 2.36487382e+00 -1.14664040e+00 | -5.82067203e+00 2.36487382e+00 -1.14664040e+00 2 9.72456476e-01 6.26965717e+00 -5.58251189e+00 | 9.72456476e-01 6.26965717e+00 -5.58251189e+00 3 4.81313872e+00 7.34133722e-01 -1.83609131e+01 | 4.81313872e+00 7.34133722e-01 -1.83609131e+01 4 1.00400847e+01 -4.13223793e+00 1.24255131e+01 | 1.00400847e+01 -4.13223793e+00 1.24255131e+01 5 -5.27322140e+00 8.78100262e+00 -6.75212500e+00 | -5.27322140e+00 8.78100262e+00 -6.75212500e+00 6 -2.87621142e+00 -3.17504903e+00 -3.81592233e+00 | -2.87621142e+00 -3.17504903e+00 -3.81592233e+00 7 6.94833014e+00 -1.01544616e+01 -2.02992142e+00 | 6.94833014e+00 -1.01544616e+01 -2.02992142e+00 8 -1.27903478e+00 -2.43045481e+00 -1.47725024e+00 | -1.27903478e+00 -2.43045481e+00 -1.47725024e+00 9 -6.99829936e+00 -2.06585855e+01 2.34898540e-01 | -6.99829936e+00 -2.06585855e+01 2.34898540e-01 10 9.12735650e+00 2.05806850e+01 -1.88556853e+00 | 9.12735650e+00 2.05806850e+01 -1.88556853e+00 11 1.01352195e+01 -5.35563333e+00 -8.12045505e+00 | 1.01352195e+01 -5.35563333e+00 -8.12045505e+00 12 -5.11066011e+00 -7.70906050e+00 -8.49840792e+00 | -5.11066011e+00 -7.70906050e+00 -8.49840792e+00 13 7.66868426e+00 5.09059657e+00 8.34041428e+00 | 7.66868426e+00 5.09059657e+00 8.34041428e+00 14 7.10966649e+00 -4.91552514e+00 3.09672482e+00 | 7.10966649e+00 -4.91552514e+00 3.09672482e+00 15 -7.55347046e-01 1.78396447e+00 -7.78759977e+00 | -7.55347046e-01 1.78396447e+00 -7.78759977e+00 16 -2.08386208e+00 -1.17607873e+00 -2.51762024e+00 | -2.08386208e+00 -1.17607873e+00 -2.51762024e+00 17 -1.26527821e+00 2.28431795e+00 1.61203161e+00 | -1.26527821e+00 2.28431795e+00 1.61203161e+00 18 3.23250000e-01 9.69714735e-01 -2.34542975e+00 | 3.23250000e-01 9.69714735e-01 -2.34542975e+00 19 -4.16441037e+00 9.82637010e+00 -7.46573661e+00 | -4.16441037e+00 9.82637010e+00 -7.46573661e+00 20 -1.15374203e+01 8.39316047e+00 1.04147072e+01 | -1.15374203e+01 8.39316047e+00 1.04147072e+01 21 -1.32475472e+01 -6.05431817e+00 1.11398526e+01 | -1.32475472e+01 -6.05431817e+00 1.11398526e+01 22 -4.16754981e+00 -1.16858500e+00 -4.45458072e-01 | -4.16754981e+00 -1.16858500e+00 -4.45458072e-01 23 2.88550242e-01 6.88103348e+00 -3.41843663e+00 | 2.88550242e-01 6.88103348e+00 -3.41843663e+00 24 -6.24785856e-01 1.47630697e-01 -3.02278313e+00 | -6.24785856e-01 1.47630697e-01 -3.02278313e+00 25 5.46655086e+00 -3.65607195e+00 1.75970473e+00 | 5.46655086e+00 -3.65607195e+00 1.75970473e+00 26 2.69815613e+00 2.04736973e-01 -9.37236563e+00 | 2.69815613e+00 2.04736973e-01 -9.37236563e+00 27 1.97593777e+00 2.67675140e+00 1.22873365e+00 | 1.97593777e+00 2.67675140e+00 1.22873365e+00 28 -1.23207601e+01 -4.57424452e+00 -2.89545403e-01 | -1.23207601e+01 -4.57424452e+00 -2.89545403e-01 29 6.90447250e+00 1.06105146e+01 7.93314162e+00 | 6.90447250e+00 1.06105146e+01 7.93314162e+00 30 9.94338507e+00 -1.66432859e+00 -2.32543433e+00 | 9.94338507e+00 -1.66432859e+00 -2.32543433e+00 31 9.71780863e-01 2.56294578e+00 -3.94972056e-01 | 9.71780863e-01 2.56294578e+00 -3.94972056e-01 32 -8.92934686e+00 -1.93465556e+00 -1.50633123e+01 | -8.92934686e+00 -1.93465556e+00 -1.50633123e+01 33 7.02543569e+00 -2.24886920e+00 1.16246041e+01 | 7.02543569e+00 -2.24886920e+00 1.16246041e+01 34 -3.82725985e-01 -1.01326515e+00 2.14459067e+00 | -3.82725985e-01 -1.01326515e+00 2.14459067e+00 35 -6.74214602e+00 6.29708836e+00 -3.82704929e+00 | -6.74214602e+00 6.29708836e+00 -3.82704929e+00 36 1.09725611e+00 -6.51053029e+00 -8.65862602e-01 | 1.09725611e+00 -6.51053029e+00 -8.65862602e-01 37 -2.88242425e+00 5.35191320e-01 7.11962579e+00 | -2.88242425e+00 5.35191320e-01 7.11962579e+00 38 -3.22472218e+00 2.74797436e+00 7.34797646e-01 | -3.22472218e+00 2.74797436e+00 7.34797646e-01 39 -2.55089377e+01 -2.13499511e+01 4.10076078e+01 | -2.55089377e+01 -2.13499511e+01 4.10076078e+01 40 4.59219243e+00 -1.73820229e+01 1.08287448e+01 | 4.59219243e+00 -1.73820229e+01 1.08287448e+01 41 4.11296019e+00 -9.56608099e+00 -6.42056672e+00 | 4.11296019e+00 -9.56608099e+00 -6.42056672e+00 42 8.56589533e+00 2.65242665e+00 3.71289816e+00 | 8.56589533e+00 2.65242665e+00 3.71289816e+00 43 8.31070301e+00 -1.46456456e+00 -2.74747564e+00 | 8.31070301e+00 -1.46456456e+00 -2.74747564e+00 44 -2.51485315e-01 -6.44720626e+00 2.42492706e+00 | -2.51485315e-01 -6.44720626e+00 2.42492706e+00 45 3.95044126e+00 1.19828564e+00 1.30453216e+00 | 3.95044126e+00 1.19828564e+00 1.30453216e+00 46 -5.08022915e+00 2.57630341e+00 8.32011436e+00 | -5.08022915e+00 2.57630341e+00 8.32011436e+00 47 8.35592283e-01 -2.47646366e+00 8.12911448e+00 | 8.35592283e-01 -2.47646366e+00 8.12911448e+00 48 -1.16373467e+01 1.05100633e+01 1.55092934e+00 | -1.16373467e+01 1.05100633e+01 1.55092934e+00 49 4.13713529e+00 6.44788683e-01 -6.88503877e-01 | 4.13713529e+00 6.44788683e-01 -6.88503877e-01 50 -8.65946200e-01 -2.96393890e+00 7.21352847e+00 | -8.65946200e-01 -2.96393890e+00 7.21352847e+00 51 -2.35580489e-01 2.70668325e+00 3.28695500e-01 | -2.35580489e-01 2.70668325e+00 3.28695500e-01 52 2.40690828e+01 1.82055794e+01 -3.72679281e+01 | 2.40690828e+01 1.82055794e+01 -3.72679281e+01 53 -6.95232930e+00 -7.73227994e+00 2.45070953e+00 | -6.95232930e+00 -7.73227994e+00 2.45070953e+00 54 -3.25964439e+00 1.88033770e+00 1.55547514e+00 | -3.25964439e+00 1.88033770e+00 1.55547514e+00 55 1.37498495e+00 2.38516384e+00 1.66438162e+00 | 1.37498495e+00 2.38516384e+00 1.66438162e+00 56 1.25382380e+00 2.28666637e+00 -2.10093024e+00 | 1.25382380e+00 2.28666637e+00 -2.10093024e+00 57 -3.03854785e-01 2.35312501e-01 -6.17544768e+00 | -3.03854785e-01 2.35312501e-01 -6.17544768e+00 58 -6.53447920e-01 -6.61721301e+00 -3.44288024e+00 | -6.53447920e-01 -6.61721301e+00 -3.44288024e+00 59 3.83825780e+00 8.20499378e+00 2.14268416e+00 | 3.83825780e+00 8.20499378e+00 2.14268416e+00 60 -2.34382684e+00 2.75416233e+00 -1.18217654e-01 | -2.34382684e+00 2.75416233e+00 -1.18217654e-01 61 1.99366978e+00 8.50242742e-01 2.31972512e+00 | 1.99366978e+00 8.50242742e-01 2.31972512e+00 62 5.20003855e+00 1.24043183e+01 5.92483921e+00 | 5.20003855e+00 1.24043183e+01 5.92483921e+00 63 2.12574007e-01 2.19006877e+00 2.94669488e+00 | 2.12574007e-01 2.19006877e+00 2.94669488e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = I (Configuration in file "config-I.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [63, 53, 15, 10, 19, 45, 40, 54, 20, 14, 3, 27, 50, 26, 9, 2, 24, 39, 46, 4, 8, 37, 43, 58, 16, 42, 13, 11, 55, 60, 44, 38, 59, 57, 47, 36, 35, 21, 31, 17, 6, 52, 25, 22, 30, 5, 18, 34, 62, 61, 12, 56, 41, 1, 7, 28, 51, 33, 23, 32, 29, 49, 48, 0] 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)) = 4703.196199890188 V(r_1,...,r_N) = 4703.196199890197 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 -7.83926103e+01 -9.19493195e+01 -1.07264607e+02 | -7.83926103e+01 -9.19493195e+01 -1.07264607e+02 1 2.26383289e+01 6.58663375e+01 6.54194623e+01 | 2.26383289e+01 6.58663375e+01 6.54194623e+01 2 -1.98784174e+02 -2.71296987e+02 -2.06298708e+02 | -1.98784174e+02 -2.71296987e+02 -2.06298708e+02 3 1.76432817e+02 2.04257262e+02 4.14957974e+01 | 1.76432817e+02 2.04257262e+02 4.14957974e+01 4 -9.18861267e+00 -7.68245996e+01 8.18937975e-01 | -9.18861267e+00 -7.68245996e+01 8.18937975e-01 5 -1.21388904e+02 -1.38435113e+02 6.31458637e+01 | -1.21388904e+02 -1.38435113e+02 6.31458637e+01 6 -9.37255992e+01 -9.05417651e+01 -1.15126921e+02 | -9.37255992e+01 -9.05417651e+01 -1.15126921e+02 7 5.33224140e+01 6.06589104e+01 9.27738859e+01 | 5.33224140e+01 6.06589104e+01 9.27738859e+01 8 -5.92938120e+01 -8.21103553e+01 -6.23003125e+01 | -5.92938120e+01 -8.21103553e+01 -6.23003125e+01 9 1.17932780e+01 -2.75251605e+01 1.80185386e+01 | 1.17932780e+01 -2.75251605e+01 1.80185386e+01 10 7.66578881e+01 3.50817765e+01 -9.51824589e+01 | 7.66578881e+01 3.50817765e+01 -9.51824589e+01 11 9.06207229e+01 -3.80704800e+01 -2.25799735e+01 | 9.06207229e+01 -3.80704800e+01 -2.25799735e+01 12 3.26693063e+01 -5.71006172e+01 2.42176140e+01 | 3.26693063e+01 -5.71006172e+01 2.42176140e+01 13 7.21753514e+01 -4.85401458e+01 -4.75303515e+01 | 7.21753514e+01 -4.85401458e+01 -4.75303515e+01 14 1.40479891e+02 1.35627829e+02 -6.52990224e+01 | 1.40479891e+02 1.35627829e+02 -6.52990224e+01 15 -1.01175779e+02 -1.08128561e+02 8.45181184e+01 | -1.01175779e+02 -1.08128561e+02 8.45181184e+01 16 -2.96912618e+01 6.13577783e-01 -3.12064235e+01 | -2.96912618e+01 6.13577783e-01 -3.12064235e+01 17 3.77490741e+01 -3.48870096e+01 -1.24881968e+02 | 3.77490741e+01 -3.48870096e+01 -1.24881968e+02 18 -1.56973392e+01 -1.04824237e+02 -1.27627724e+02 | -1.56973392e+01 -1.04824237e+02 -1.27627724e+02 19 1.68637236e+01 1.53193554e+02 5.90992340e+01 | 1.68637236e+01 1.53193554e+02 5.90992340e+01 20 -4.22863675e+01 4.51865695e+01 9.49726981e+01 | -4.22863675e+01 4.51865695e+01 9.49726981e+01 21 1.00358305e+02 -1.04429042e+02 -1.18579056e+02 | 1.00358305e+02 -1.04429042e+02 -1.18579056e+02 22 -1.60119118e+02 2.84749668e+01 5.89207813e+01 | -1.60119118e+02 2.84749668e+01 5.89207813e+01 23 -9.25651260e+01 2.40063280e+02 -7.97984371e+01 | -9.25651260e+01 2.40063280e+02 -7.97984371e+01 24 -9.95684773e+00 2.94859808e+01 -7.17655965e+01 | -9.95684773e+00 2.94859808e+01 -7.17655965e+01 25 -4.77774531e+01 3.75614916e+01 -4.93919727e+01 | -4.77774531e+01 3.75614916e+01 -4.93919727e+01 26 4.96534513e+01 5.42514439e+01 -8.24625183e+01 | 4.96534513e+01 5.42514439e+01 -8.24625183e+01 27 1.98675098e+01 2.68453314e+01 1.77893265e+01 | 1.98675098e+01 2.68453314e+01 1.77893265e+01 28 3.43272001e+01 4.35781473e+00 -1.25316532e+02 | 3.43272001e+01 4.35781473e+00 -1.25316532e+02 29 1.73464969e+02 3.87195998e+01 9.31945609e+01 | 1.73464969e+02 3.87195998e+01 9.31945609e+01 30 -1.07017097e+01 -3.10500915e+01 -5.09329263e+01 | -1.07017097e+01 -3.10500915e+01 -5.09329263e+01 31 4.08324354e+01 1.15809000e+02 1.51524326e+01 | 4.08324354e+01 1.15809000e+02 1.51524326e+01 32 -3.30335703e+01 -3.56805767e+01 -1.35967879e+01 | -3.30335703e+01 -3.56805767e+01 -1.35967879e+01 33 -8.10201857e+01 5.52860584e+01 -8.62370519e-01 | -8.10201857e+01 5.52860584e+01 -8.62370519e-01 34 -2.12555457e+01 -2.32182681e+01 -6.01337472e+01 | -2.12555457e+01 -2.32182681e+01 -6.01337472e+01 35 -4.12203053e+01 -7.78754445e+01 -1.29399954e+02 | -4.12203053e+01 -7.78754445e+01 -1.29399954e+02 36 3.89174656e+01 -1.42358910e+02 4.71975643e+01 | 3.89174656e+01 -1.42358910e+02 4.71975643e+01 37 -5.28309393e+00 -5.89304998e+01 9.58058012e+01 | -5.28309393e+00 -5.89304998e+01 9.58058012e+01 38 -8.41447928e+01 -1.55332386e+01 -1.01334251e+01 | -8.41447928e+01 -1.55332386e+01 -1.01334251e+01 39 -3.30015564e-01 -2.82766908e+00 1.05462070e+02 | -3.30015564e-01 -2.82766908e+00 1.05462070e+02 40 7.68966523e+00 -7.07384137e+01 1.23865651e+01 | 7.68966523e+00 -7.07384137e+01 1.23865651e+01 41 -4.23626559e+01 6.89993584e+00 -1.02469087e+01 | -4.23626559e+01 6.89993584e+00 -1.02469087e+01 42 -5.02908341e+01 2.70550346e+01 -1.44487292e+01 | -5.02908341e+01 2.70550346e+01 -1.44487292e+01 43 1.09286219e+02 2.99863456e+00 -6.92169415e+00 | 1.09286219e+02 2.99863456e+00 -6.92169415e+00 44 1.37818479e+01 -1.24382966e+02 2.04904027e+01 | 1.37818479e+01 -1.24382966e+02 2.04904027e+01 45 5.73360264e+01 2.70708258e+01 4.29779194e+01 | 5.73360264e+01 2.70708258e+01 4.29779194e+01 46 1.13362458e+02 -1.59064064e+02 8.32040233e+01 | 1.13362458e+02 -1.59064064e+02 8.32040233e+01 47 8.77204359e+01 4.81379894e+01 1.05472320e+02 | 8.77204359e+01 4.81379894e+01 1.05472320e+02 48 -1.04997919e+02 1.12310074e+01 -4.93900554e+00 | -1.04997919e+02 1.12310074e+01 -4.93900554e+00 49 -1.22819054e+02 6.04572055e+01 -5.49206786e+00 | -1.22819054e+02 6.04572055e+01 -5.49206786e+00 50 -4.18239600e+01 -1.54632278e+01 1.67051360e+02 | -4.18239600e+01 -1.54632278e+01 1.67051360e+02 51 3.24621863e+00 9.23668779e+01 3.92526414e+01 | 3.24621863e+00 9.23668779e+01 3.92526414e+01 52 -2.03388218e+01 1.73186203e+02 1.30349866e+02 | -2.03388218e+01 1.73186203e+02 1.30349866e+02 53 -1.46784434e+01 1.32527637e+01 8.37993877e+01 | -1.46784434e+01 1.32527637e+01 8.37993877e+01 54 -6.26813274e+01 2.45946889e+01 -3.41490404e+01 | -6.26813274e+01 2.45946889e+01 -3.41490404e+01 55 2.23861440e+01 2.83361355e+01 7.21567635e+01 | 2.23861440e+01 2.83361355e+01 7.21567635e+01 56 4.58175509e+01 -2.33696063e+01 -5.87019797e+01 | 4.58175509e+01 -2.33696063e+01 -5.87019797e+01 57 1.11448342e+01 -7.19678129e+01 7.05318028e-01 | 1.11448342e+01 -7.19678129e+01 7.05318028e-01 58 5.26660919e+01 8.44448451e+01 -1.22621436e+01 | 5.26660919e+01 8.44448451e+01 -1.22621436e+01 59 5.20398876e+01 4.40633176e+01 -3.69770838e+00 | 5.20398876e+01 4.40633176e+01 -3.69770838e+00 60 -1.10815950e+02 -6.12584731e+01 -1.27745326e+01 | -1.10815950e+02 -6.12584731e+01 -1.27745326e+01 61 1.61050104e+02 9.73713134e+01 9.51328342e+01 | 1.61050104e+02 9.73713134e+01 9.51328342e+01 62 -7.53214181e+01 4.56450283e+01 3.06914768e+01 | -7.53214181e+01 4.56450283e+01 3.06914768e+01 63 5.68109918e+01 6.99300636e+01 9.96320383e+01 | 5.68109918e+01 6.99300636e+01 9.96320383e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = K (Configuration in file "config-K.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [34, 56, 46, 49, 6, 51, 4, 27, 41, 19, 26, 44, 37, 30, 32, 63, 24, 58, 50, 9, 57, 48, 45, 36, 16, 62, 10, 7, 53, 33, 13, 35, 14, 29, 0, 31, 23, 12, 59, 40, 39, 8, 52, 60, 11, 22, 2, 54, 21, 3, 18, 5, 42, 28, 47, 61, 1, 20, 17, 38, 43, 55, 25, 15] 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)) = 2171.0145096697042 V(r_1,...,r_N) = 2171.0145096697042 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 -2.63835900e+01 -3.04392515e+01 -2.81738749e+01 | -2.63835900e+01 -3.04392515e+01 -2.81738749e+01 1 4.89008028e+01 -6.99781374e+01 -7.99980780e+01 | 4.89008028e+01 -6.99781374e+01 -7.99980780e+01 2 -1.86759269e+01 -7.50679197e+00 -4.03153721e+01 | -1.86759269e+01 -7.50679197e+00 -4.03153721e+01 3 -8.99981308e+01 7.83866319e+01 -5.17794072e+01 | -8.99981308e+01 7.83866319e+01 -5.17794072e+01 4 -2.41457558e+01 -1.02918930e+02 -3.46338252e+01 | -2.41457558e+01 -1.02918930e+02 -3.46338252e+01 5 1.80741187e+01 4.16888216e+01 6.69739101e+01 | 1.80741187e+01 4.16888216e+01 6.69739101e+01 6 -1.41419548e+02 -2.40266246e+01 1.50683072e+01 | -1.41419548e+02 -2.40266246e+01 1.50683072e+01 7 5.76611605e+01 1.25501248e+02 7.61817176e+01 | 5.76611605e+01 1.25501248e+02 7.61817176e+01 8 -5.53859738e+01 -5.16301906e+01 -5.30201293e+01 | -5.53859738e+01 -5.16301906e+01 -5.30201293e+01 9 4.40385589e+01 2.97978357e+00 8.00907963e+00 | 4.40385589e+01 2.97978357e+00 8.00907963e+00 10 -3.27395471e+00 -1.08338361e+01 -5.08053772e+01 | -3.27395471e+00 -1.08338361e+01 -5.08053772e+01 11 5.75565075e+01 2.61942930e+01 7.91720017e+00 | 5.75565075e+01 2.61942930e+01 7.91720017e+00 12 7.57695061e+00 -5.11448010e+01 9.08269169e+00 | 7.57695061e+00 -5.11448010e+01 9.08269169e+00 13 2.46380895e+01 1.24187464e+01 1.54855213e+01 | 2.46380895e+01 1.24187464e+01 1.54855213e+01 14 1.14658427e+02 -7.10517024e+01 5.50394550e+01 | 1.14658427e+02 -7.10517024e+01 5.50394550e+01 15 -3.86646809e+00 -8.82112423e+01 -3.01251045e+01 | -3.86646809e+00 -8.82112423e+01 -3.01251045e+01 16 -1.31975928e+02 -1.09687919e+02 -8.93694981e+01 | -1.31975928e+02 -1.09687919e+02 -8.93694981e+01 17 9.04142960e+01 8.88407270e+01 6.38641778e+01 | 9.04142960e+01 8.88407270e+01 6.38641778e+01 18 -7.87535459e+01 -6.69056536e+01 -7.78201216e+01 | -7.87535459e+01 -6.69056536e+01 -7.78201216e+01 19 9.36389281e+01 1.10525997e+02 4.69565529e+01 | 9.36389281e+01 1.10525997e+02 4.69565529e+01 20 -6.16378224e+01 -5.48072333e+01 -8.24635400e+01 | -6.16378224e+01 -5.48072333e+01 -8.24635400e+01 21 3.20256096e+01 5.18028504e+01 1.09069409e+02 | 3.20256096e+01 5.18028504e+01 1.09069409e+02 22 -5.40453806e+01 -8.30941898e+01 -1.58289443e+01 | -5.40453806e+01 -8.30941898e+01 -1.58289443e+01 23 -1.13287437e+01 1.16739278e+02 -4.12657298e-01 | -1.13287437e+01 1.16739278e+02 -4.12657298e-01 24 -2.95497662e+01 1.84625117e+00 -7.82664587e+01 | -2.95497662e+01 1.84625117e+00 -7.82664587e+01 25 2.39475256e+01 3.27886327e+01 -2.62605443e+01 | 2.39475256e+01 3.27886327e+01 -2.62605443e+01 26 -3.85777529e+01 -7.05436320e+01 -2.91209173e+01 | -3.85777529e+01 -7.05436320e+01 -2.91209173e+01 27 4.26099281e+01 7.80550261e+01 2.18262471e+01 | 4.26099281e+01 7.80550261e+01 2.18262471e+01 28 4.65396020e+01 7.40842227e-01 -3.24066874e+01 | 4.65396020e+01 7.40842227e-01 -3.24066874e+01 29 8.82996397e+01 4.54209076e+01 2.30032867e+01 | 8.82996397e+01 4.54209076e+01 2.30032867e+01 30 9.29628794e+00 3.25290875e+01 7.32306313e+00 | 9.29628794e+00 3.25290875e+01 7.32306313e+00 31 -6.20350894e+01 1.03545540e+02 -2.90216512e+01 | -6.20350894e+01 1.03545540e+02 -2.90216512e+01 32 -4.18897261e+01 -3.60630958e+01 -1.84943075e+00 | -4.18897261e+01 -3.60630958e+01 -1.84943075e+00 33 -1.14352318e+01 -2.55854219e+01 -7.39981361e+00 | -1.14352318e+01 -2.55854219e+01 -7.39981361e+00 34 1.25977023e+01 4.55512953e+01 -4.81512419e+00 | 1.25977023e+01 4.55512953e+01 -4.81512419e+00 35 2.03008445e+01 1.77129095e+01 -5.17472774e+00 | 2.03008445e+01 1.77129095e+01 -5.17472774e+00 36 8.16599421e+00 -2.67296873e+01 1.22326476e+01 | 8.16599421e+00 -2.67296873e+01 1.22326476e+01 37 2.89811684e+00 3.12479504e+00 2.25931643e+01 | 2.89811684e+00 3.12479504e+00 2.25931643e+01 38 -3.68094868e+01 -6.21940812e+01 -1.04140724e+01 | -3.68094868e+01 -6.21940812e+01 -1.04140724e+01 39 -1.71723848e+02 -6.56020159e+01 1.09355116e+02 | -1.71723848e+02 -6.56020159e+01 1.09355116e+02 40 -3.72082221e+01 -5.13393027e+01 -3.77081479e+01 | -3.72082221e+01 -5.13393027e+01 -3.77081479e+01 41 2.64165335e+01 -1.85973471e+01 1.62690806e+01 | 2.64165335e+01 -1.85973471e+01 1.62690806e+01 42 1.67985624e+01 1.53902570e+01 -2.73946802e+01 | 1.67985624e+01 1.53902570e+01 -2.73946802e+01 43 6.13252868e+01 -4.11979472e+01 -7.86288041e+01 | 6.13252868e+01 -4.11979472e+01 -7.86288041e+01 44 3.50495516e+01 -4.57983217e+01 6.79060590e-01 | 3.50495516e+01 -4.57983217e+01 6.79060590e-01 45 1.45316894e+01 1.36710048e+01 2.32754448e+01 | 1.45316894e+01 1.36710048e+01 2.32754448e+01 46 -3.87581730e+01 7.13087744e+00 4.31940494e+01 | -3.87581730e+01 7.13087744e+00 4.31940494e+01 47 -3.08927129e+01 -1.94225350e+01 4.38407725e+01 | -3.08927129e+01 -1.94225350e+01 4.38407725e+01 48 -3.18034782e+01 -2.76008617e+01 -3.41091354e+01 | -3.18034782e+01 -2.76008617e+01 -3.41091354e+01 49 1.05142009e+01 3.82545659e+01 -7.77767630e+00 | 1.05142009e+01 3.82545659e+01 -7.77767630e+00 50 3.45911920e+01 -5.78521103e-01 3.77155794e+01 | 3.45911920e+01 -5.78521103e-01 3.77155794e+01 51 -2.70101107e+01 4.28850472e+01 -2.80145281e+01 | -2.70101107e+01 4.28850472e+01 -2.80145281e+01 52 1.74559703e+02 8.79763196e+01 -4.57196219e+01 | 1.74559703e+02 8.79763196e+01 -4.57196219e+01 53 -3.62301140e+00 -1.76479852e+00 5.35035615e+01 | -3.62301140e+00 -1.76479852e+00 5.35035615e+01 54 -3.74553259e+01 8.89159918e+00 1.75375733e+01 | -3.74553259e+01 8.89159918e+00 1.75375733e+01 55 1.68378661e+01 2.11671220e+01 9.41157996e+00 | 1.68378661e+01 2.11671220e+01 9.41157996e+00 56 -7.47249049e+01 4.64875244e+01 7.50893317e+01 | -7.47249049e+01 4.64875244e+01 7.50893317e+01 57 2.63496895e+01 -1.13428515e+01 -3.50021599e+01 | 2.63496895e+01 -1.13428515e+01 -3.50021599e+01 58 5.90669986e+01 -7.45000097e+01 2.56931876e+01 | 5.90669986e+01 -7.45000097e+01 2.56931876e+01 59 1.56745014e+01 1.20544565e+01 1.32255099e+01 | 1.56745014e+01 1.20544565e+01 1.32255099e+01 60 1.82767348e+01 3.76004841e+01 6.66521601e+01 | 1.82767348e+01 3.76004841e+01 6.66521601e+01 61 1.58365284e+01 1.37774938e+01 2.06538754e+01 | 1.58365284e+01 1.37774938e+01 2.06538754e+01 62 -2.08370811e+00 2.53458874e+01 2.17940950e+01 | -2.08370811e+00 2.53458874e+01 2.17940950e+01 63 6.80318878e+00 1.40706312e+01 1.53137016e+01 | 6.80318878e+00 1.40706312e+01 1.53137016e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Li (Configuration in file "config-Li.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [18, 8, 4, 24, 2, 25, 40, 31, 1, 37, 32, 36, 26, 21, 19, 41, 30, 42, 0, 14, 50, 13, 62, 60, 3, 5, 12, 51, 59, 49, 16, 7, 10, 55, 44, 39, 11, 9, 57, 35, 6, 15, 17, 48, 34, 46, 45, 63, 43, 29, 20, 27, 61, 56, 58, 33, 53, 38, 54, 28, 23, 52, 22, 47] 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)) = 275.8679302871512 V(r_1,...,r_N) = 275.86793028715124 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 -9.20455395e+00 -1.22272630e+01 -1.17327103e+01 | -9.20455395e+00 -1.22272630e+01 -1.17327103e+01 1 6.15286989e+00 1.26540274e+01 9.81812101e+00 | 6.15286989e+00 1.26540274e+01 9.81812101e+00 2 -1.81186804e+00 -3.14453061e+00 -4.52224183e+00 | -1.81186804e+00 -3.14453061e+00 -4.52224183e+00 3 -7.29177036e+00 -5.23184320e+00 -5.94108333e+00 | -7.29177036e+00 -5.23184320e+00 -5.94108333e+00 4 -9.24937285e+00 -1.88302628e+01 -1.93478100e+01 | -9.24937285e+00 -1.88302628e+01 -1.93478100e+01 5 1.18865713e+01 1.44352695e+01 2.02928957e+01 | 1.18865713e+01 1.44352695e+01 2.02928957e+01 6 -5.00536760e+00 -2.53547071e+00 -1.06746375e+00 | -5.00536760e+00 -2.53547071e+00 -1.06746375e+00 7 -3.02447766e+01 -1.16054889e+01 2.01563632e+01 | -3.02447766e+01 -1.16054889e+01 2.01563632e+01 8 -4.34556886e+00 -3.11744261e+00 -7.32757063e+00 | -4.34556886e+00 -3.11744261e+00 -7.32757063e+00 9 -2.02725246e+01 1.22005752e+01 -9.13027248e+00 | -2.02725246e+01 1.22005752e+01 -9.13027248e+00 10 -1.80118190e+01 -1.49992228e+01 -2.11865568e+01 | -1.80118190e+01 -1.49992228e+01 -2.11865568e+01 11 2.13202522e+01 1.97793218e+01 1.89716767e+01 | 2.13202522e+01 1.97793218e+01 1.89716767e+01 12 2.27748055e+01 -1.69563856e+01 1.69976409e+01 | 2.27748055e+01 -1.69563856e+01 1.69976409e+01 13 7.60070919e+00 -7.68871385e+00 -2.85337584e+00 | 7.60070919e+00 -7.68871385e+00 -2.85337584e+00 14 -9.73740789e-01 -6.63020926e-01 -1.38174023e+00 | -9.73740789e-01 -6.63020926e-01 -1.38174023e+00 15 9.25122762e-01 -2.87267885e-02 -2.78025785e+00 | 9.25122762e-01 -2.87267885e-02 -2.78025785e+00 16 -1.60651150e+01 -2.40662540e+01 -1.70371484e+01 | -1.60651150e+01 -2.40662540e+01 -1.70371484e+01 17 1.26919810e+01 1.45153816e+01 1.80407803e+01 | 1.26919810e+01 1.45153816e+01 1.80407803e+01 18 -2.17116865e+01 -8.79346100e+00 -3.15388000e+01 | -2.17116865e+01 -8.79346100e+00 -3.15388000e+01 19 2.53219789e+01 1.60043246e+01 2.57405184e+01 | 2.53219789e+01 1.60043246e+01 2.57405184e+01 20 2.58429353e+01 1.89965498e+01 -6.17716673e+00 | 2.58429353e+01 1.89965498e+01 -6.17716673e+00 21 -5.56170903e+00 3.47431151e+00 9.96628907e-01 | -5.56170903e+00 3.47431151e+00 9.96628907e-01 22 -1.37939722e+01 -6.73504861e+00 -8.93396122e+00 | -1.37939722e+01 -6.73504861e+00 -8.93396122e+00 23 8.17988422e+00 1.15186088e+01 6.65560243e+00 | 8.17988422e+00 1.15186088e+01 6.65560243e+00 24 1.27839890e+01 4.00679065e+00 -8.98723324e+00 | 1.27839890e+01 4.00679065e+00 -8.98723324e+00 25 1.37546973e+01 -1.18841784e+01 -8.91030460e+00 | 1.37546973e+01 -1.18841784e+01 -8.91030460e+00 26 3.31073282e+00 4.48325525e+00 -8.98415242e+00 | 3.31073282e+00 4.48325525e+00 -8.98415242e+00 27 9.78870820e-01 5.99076865e-01 1.42254226e+00 | 9.78870820e-01 5.99076865e-01 1.42254226e+00 28 -1.32576944e+01 -8.43746073e+00 -7.76741820e+00 | -1.32576944e+01 -8.43746073e+00 -7.76741820e+00 29 2.80009288e+01 -7.69711520e+00 -7.57082301e+00 | 2.80009288e+01 -7.69711520e+00 -7.57082301e+00 30 -1.59520586e+01 1.10158730e+01 6.27486945e+00 | -1.59520586e+01 1.10158730e+01 6.27486945e+00 31 3.15166253e-01 4.54810599e+00 2.54467343e+00 | 3.15166253e-01 4.54810599e+00 2.54467343e+00 32 -9.97594866e-01 -3.38276703e+00 -3.45491000e+00 | -9.97594866e-01 -3.38276703e+00 -3.45491000e+00 33 -3.57717169e+00 -9.13139911e+00 -5.00992583e+00 | -3.57717169e+00 -9.13139911e+00 -5.00992583e+00 34 7.15401736e+00 4.53441058e+00 -3.56766522e+00 | 7.15401736e+00 4.53441058e+00 -3.56766522e+00 35 -1.76072371e+01 -3.18784586e+01 2.50489144e+00 | -1.76072371e+01 -3.18784586e+01 2.50489144e+00 36 -7.37448667e+00 -8.22399161e+00 -7.53395142e+00 | -7.37448667e+00 -8.22399161e+00 -7.53395142e+00 37 7.63819577e+00 6.93935871e+00 9.52913933e+00 | 7.63819577e+00 6.93935871e+00 9.52913933e+00 38 -1.03683819e+01 7.16324029e-01 7.75361993e+00 | -1.03683819e+01 7.16324029e-01 7.75361993e+00 39 5.60693079e+00 8.77602843e+00 6.44119698e+00 | 5.60693079e+00 8.77602843e+00 6.44119698e+00 40 -1.74839702e+01 -1.39837024e+01 -5.98625763e+00 | -1.74839702e+01 -1.39837024e+01 -5.98625763e+00 41 1.27131030e+01 9.08633815e+00 -1.78140736e+00 | 1.27131030e+01 9.08633815e+00 -1.78140736e+00 42 -7.48814037e+00 -3.28901609e+00 -1.08107187e+01 | -7.48814037e+00 -3.28901609e+00 -1.08107187e+01 43 1.10816954e+01 9.81792311e+00 1.35855711e+01 | 1.10816954e+01 9.81792311e+00 1.35855711e+01 44 -1.11731203e+01 -1.10255057e+01 -7.41554510e+00 | -1.11731203e+01 -1.10255057e+01 -7.41554510e+00 45 1.57441508e+01 8.93603174e+00 1.39802718e+01 | 1.57441508e+01 8.93603174e+00 1.39802718e+01 46 3.64957343e-01 2.75519989e-01 7.31733554e+00 | 3.64957343e-01 2.75519989e-01 7.31733554e+00 47 -1.22469358e+01 -1.53999620e+01 1.45772925e+01 | -1.22469358e+01 -1.53999620e+01 1.45772925e+01 48 -1.00023385e+01 -1.56441123e+01 -2.29889427e+00 | -1.00023385e+01 -1.56441123e+01 -2.29889427e+00 49 5.11067200e+00 3.89547130e+00 8.53685875e-02 | 5.11067200e+00 3.89547130e+00 8.53685875e-02 50 6.28747323e+00 1.61350263e+00 -2.46030840e+00 | 6.28747323e+00 1.61350263e+00 -2.46030840e+00 51 -2.47961639e+00 1.32393971e+01 8.53862106e-01 | -2.47961639e+00 1.32393971e+01 8.53862106e-01 52 5.17525571e-01 -7.29866718e+00 -4.41889642e+00 | 5.17525571e-01 -7.29866718e+00 -4.41889642e+00 53 -3.65376289e-01 5.68881905e+00 7.71392662e+00 | -3.65376289e-01 5.68881905e+00 7.71392662e+00 54 -1.13468037e+01 -2.12018606e+01 -1.79993974e+01 | -1.13468037e+01 -2.12018606e+01 -1.79993974e+01 55 7.94705507e+00 2.51015140e+01 2.33133788e+01 | 7.94705507e+00 2.51015140e+01 2.33133788e+01 56 -8.23349051e+00 1.69679734e+01 -4.87728664e+00 | -8.23349051e+00 1.69679734e+01 -4.87728664e+00 57 2.12727818e+01 1.26504595e+01 4.30607750e+00 | 2.12727818e+01 1.26504595e+01 4.30607750e+00 58 -6.31021103e+00 1.57962928e+01 1.60058277e+01 | -6.31021103e+00 1.57962928e+01 1.60058277e+01 59 1.77227472e-03 2.93645317e+00 -2.50181274e+00 | 1.77227472e-03 2.93645317e+00 -2.50181274e+00 60 9.49116808e+00 1.30057727e+01 -1.44475634e+01 | 9.49116808e+00 1.30057727e+01 -1.44475634e+01 61 1.91672079e+00 -4.09980267e-01 3.21539195e+00 | 1.91672079e+00 -4.09980267e-01 3.21539195e+00 62 3.51714661e+00 -4.16084064e+00 6.66188366e+00 | 3.51714661e+00 -4.16084064e+00 6.66188366e+00 63 1.60161238e+00 1.46309091e+00 1.98528328e+00 | 1.60161238e+00 1.46309091e+00 1.98528328e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Na (Configuration in file "config-Na.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [63, 17, 30, 29, 55, 8, 28, 53, 5, 39, 40, 20, 22, 32, 57, 50, 47, 1, 41, 44, 11, 52, 12, 31, 51, 58, 36, 33, 6, 3, 2, 23, 13, 27, 54, 45, 26, 61, 43, 9, 10, 18, 48, 38, 19, 35, 49, 16, 42, 46, 15, 24, 21, 7, 34, 4, 62, 14, 25, 60, 59, 37, 56, 0] 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)) = 467.8326790257269 V(r_1,...,r_N) = 467.83267902572663 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 -1.20767207e+01 -5.89084957e+00 -2.41828827e+00 | -1.20767207e+01 -5.89084957e+00 -2.41828827e+00 1 -1.69814250e+01 -4.99965268e+01 2.12338139e+01 | -1.69814250e+01 -4.99965268e+01 2.12338139e+01 2 2.13429156e+01 5.40922640e+01 -2.41068835e+01 | 2.13429156e+01 5.40922640e+01 -2.41068835e+01 3 1.04472008e+01 -8.08592152e+00 -6.54137560e+00 | 1.04472008e+01 -8.08592152e+00 -6.54137560e+00 4 -4.75474807e-01 -6.45320032e+00 5.22683207e-01 | -4.75474807e-01 -6.45320032e+00 5.22683207e-01 5 1.91571456e+01 -2.04039371e+01 -4.20316823e+00 | 1.91571456e+01 -2.04039371e+01 -4.20316823e+00 6 -9.56668259e+00 -6.18113385e+00 -5.23199314e+00 | -9.56668259e+00 -6.18113385e+00 -5.23199314e+00 7 4.25263554e+00 9.97902862e+00 -1.90244313e+00 | 4.25263554e+00 9.97902862e+00 -1.90244313e+00 8 -3.49051101e+00 -5.28321631e+00 -7.84918226e+00 | -3.49051101e+00 -5.28321631e+00 -7.84918226e+00 9 1.91029704e+00 6.27489841e+00 -7.65304002e+00 | 1.91029704e+00 6.27489841e+00 -7.65304002e+00 10 5.84099941e+00 6.43585478e+00 -1.71681273e+01 | 5.84099941e+00 6.43585478e+00 -1.71681273e+01 11 1.94178918e+01 -3.45411726e+00 -7.43267937e+00 | 1.94178918e+01 -3.45411726e+00 -7.43267937e+00 12 8.02505115e+00 -2.84543110e+01 1.12951968e+01 | 8.02505115e+00 -2.84543110e+01 1.12951968e+01 13 2.38028583e+01 -1.77584046e+01 -2.09902233e+01 | 2.38028583e+01 -1.77584046e+01 -2.09902233e+01 14 -1.57414070e+01 7.85060959e+00 8.47589541e+00 | -1.57414070e+01 7.85060959e+00 8.47589541e+00 15 -2.78742112e+01 -2.90985506e+01 4.35087726e+01 | -2.78742112e+01 -2.90985506e+01 4.35087726e+01 16 -1.60041351e+01 -8.78388641e+00 -8.91771142e+00 | -1.60041351e+01 -8.78388641e+00 -8.91771142e+00 17 -2.34708986e+01 3.80559614e+01 -1.30623974e+01 | -2.34708986e+01 3.80559614e+01 -1.30623974e+01 18 -6.42866906e+00 7.71527503e+00 -1.53678884e+01 | -6.42866906e+00 7.71527503e+00 -1.53678884e+01 19 9.74317449e+00 1.18476159e+01 -2.53122833e+00 | 9.74317449e+00 1.18476159e+01 -2.53122833e+00 20 1.83722814e+01 -3.17868824e+01 2.76025337e+01 | 1.83722814e+01 -3.17868824e+01 2.76025337e+01 21 -1.60892356e+01 -2.70328426e+01 1.51879501e+01 | -1.60892356e+01 -2.70328426e+01 1.51879501e+01 22 -1.34363592e+01 -1.38059873e+01 -1.35035333e+01 | -1.34363592e+01 -1.38059873e+01 -1.35035333e+01 23 5.15719885e+00 2.27020436e+01 8.07196115e+00 | 5.15719885e+00 2.27020436e+01 8.07196115e+00 24 1.36252155e+00 1.54890927e+00 -6.84095581e+00 | 1.36252155e+00 1.54890927e+00 -6.84095581e+00 25 -1.48244748e+01 3.30824902e+01 -2.98356890e+00 | -1.48244748e+01 3.30824902e+01 -2.98356890e+00 26 -4.02836593e+00 -9.06059876e+00 -1.38592590e+01 | -4.02836593e+00 -9.06059876e+00 -1.38592590e+01 27 8.25211889e+00 1.38027143e+01 7.81394332e+00 | 8.25211889e+00 1.38027143e+01 7.81394332e+00 28 3.20234003e+01 7.14606105e-02 -2.74969481e+01 | 3.20234003e+01 7.14606105e-02 -2.74969481e+01 29 3.51178083e+00 -1.16596825e-01 6.11635435e-01 | 3.51178083e+00 -1.16596825e-01 6.11635435e-01 30 9.15227743e+00 9.92201787e+00 -9.33400948e+00 | 9.15227743e+00 9.92201787e+00 -9.33400948e+00 31 1.19299349e+01 1.72665998e+01 4.48077715e+00 | 1.19299349e+01 1.72665998e+01 4.48077715e+00 32 -1.18676810e+01 -7.99194356e+00 -9.12928888e+00 | -1.18676810e+01 -7.99194356e+00 -9.12928888e+00 33 -1.68115233e+01 7.98035185e+00 -3.76537117e+00 | -1.68115233e+01 7.98035185e+00 -3.76537117e+00 34 -1.06747406e+01 2.21713886e+01 4.56552966e+00 | -1.06747406e+01 2.21713886e+01 4.56552966e+00 35 -9.11224370e+00 1.00946176e+00 -1.20241565e+00 | -9.11224370e+00 1.00946176e+00 -1.20241565e+00 36 2.33441329e+01 -1.93113784e+01 1.86802414e+01 | 2.33441329e+01 -1.93113784e+01 1.86802414e+01 37 -5.21599918e+00 -1.21358822e+01 1.94059470e+01 | -5.21599918e+00 -1.21358822e+01 1.94059470e+01 38 -1.19600024e+01 2.16382624e+00 1.53924892e-01 | -1.19600024e+01 2.16382624e+00 1.53924892e-01 39 -5.37595109e+00 -9.36128722e+00 3.23312106e+01 | -5.37595109e+00 -9.36128722e+00 3.23312106e+01 40 -1.35824494e+00 -1.36794377e+01 -2.48603537e+00 | -1.35824494e+00 -1.36794377e+01 -2.48603537e+00 41 -8.32517721e+00 2.58651555e+00 -2.43487602e+00 | -8.32517721e+00 2.58651555e+00 -2.43487602e+00 42 -1.25958039e+01 1.33918645e+01 6.64010014e-01 | -1.25958039e+01 1.33918645e+01 6.64010014e-01 43 1.61978596e+01 -8.47891126e-01 1.26137397e+01 | 1.61978596e+01 -8.47891126e-01 1.26137397e+01 44 2.50789514e-01 -1.65879218e+01 -2.98823688e-01 | 2.50789514e-01 -1.65879218e+01 -2.98823688e-01 45 6.74964949e+00 8.03987434e+00 1.10269542e+01 | 6.74964949e+00 8.03987434e+00 1.10269542e+01 46 7.12715303e+00 7.70431053e+00 -6.67164171e+00 | 7.12715303e+00 7.70431053e+00 -6.67164171e+00 47 -5.71436947e+00 -4.11197967e+00 7.49100745e+00 | -5.71436947e+00 -4.11197967e+00 7.49100745e+00 48 -6.23043074e+00 3.16870605e+00 1.90912192e+00 | -6.23043074e+00 3.16870605e+00 1.90912192e+00 49 -1.07831712e+01 -1.33315704e+01 1.02640404e+01 | -1.07831712e+01 -1.33315704e+01 1.02640404e+01 50 1.26219283e+01 4.07614286e+00 -1.27518382e+01 | 1.26219283e+01 4.07614286e+00 -1.27518382e+01 51 1.52270732e+00 1.13003383e+01 1.40079248e+00 | 1.52270732e+00 1.13003383e+01 1.40079248e+00 52 6.62989583e+00 1.33159786e+01 -2.28898781e+01 | 6.62989583e+00 1.33159786e+01 -2.28898781e+01 53 -3.06838217e+00 -7.04711314e+00 1.13704115e+01 | -3.06838217e+00 -7.04711314e+00 1.13704115e+01 54 -1.00090157e+01 -4.29677621e+00 1.24693163e+00 | -1.00090157e+01 -4.29677621e+00 1.24693163e+00 55 5.50110124e+00 6.58129016e+00 5.01599145e+00 | 5.50110124e+00 6.58129016e+00 5.01599145e+00 56 -1.12222601e+01 -1.18156638e+01 -2.83605731e+01 | -1.12222601e+01 -1.18156638e+01 -2.83605731e+01 57 -2.89904343e+00 2.12396976e+01 1.59190081e+01 | -2.89904343e+00 2.12396976e+01 1.59190081e+01 58 -2.61719247e+00 4.39281969e+00 -3.70488105e-01 | -2.61719247e+00 4.39281969e+00 -3.70488105e-01 59 6.01244956e+00 4.96613221e+00 -2.25923699e-01 | 6.01244956e+00 4.96613221e+00 -2.25923699e-01 60 1.23709980e+01 3.34769640e+00 2.06636907e+00 | 1.23709980e+01 3.34769640e+00 2.06636907e+00 61 9.22588100e+00 7.23692679e+00 9.85082580e+00 | 9.22588100e+00 7.23692679e+00 9.85082580e+00 62 3.54767451e+00 5.76781351e+00 -5.96148874e+00 | 3.54767451e+00 5.76781351e+00 -5.96148874e+00 63 1.52589898e+00 1.07692952e+00 1.16232652e+00 | 1.52589898e+00 1.07692952e+00 1.16232652e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Rb (Configuration in file "config-Rb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [47, 13, 48, 49, 62, 9, 20, 18, 46, 5, 60, 32, 22, 1, 51, 54, 59, 57, 7, 31, 6, 56, 12, 27, 34, 44, 30, 23, 29, 28, 26, 19, 11, 38, 24, 41, 43, 53, 33, 58, 42, 35, 40, 36, 25, 52, 8, 0, 2, 3, 55, 14, 45, 37, 15, 50, 21, 17, 39, 16, 10, 63, 4, 61] 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)) = 4511.277148539501 V(r_1,...,r_N) = 4511.277148539506 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 -2.28383474e+01 -2.36467799e+01 -4.12806482e+01 | -2.28383474e+01 -2.36467799e+01 -4.12806482e+01 1 -3.48408919e+01 1.88972880e+01 -6.78876545e+00 | -3.48408919e+01 1.88972880e+01 -6.78876545e+00 2 -2.05292750e+02 -1.65884556e+02 -3.06517892e+02 | -2.05292750e+02 -1.65884556e+02 -3.06517892e+02 3 6.03361088e+01 4.65137338e+01 2.55406826e+02 | 6.03361088e+01 4.65137338e+01 2.55406826e+02 4 4.90697387e+01 -7.37293078e+01 -1.77941397e+01 | 4.90697387e+01 -7.37293078e+01 -1.77941397e+01 5 -3.21960152e+02 1.85031304e+02 -2.21608653e+02 | -3.21960152e+02 1.85031304e+02 -2.21608653e+02 6 -9.46117120e+01 8.50812699e-01 -2.48314311e+01 | -9.46117120e+01 8.50812699e-01 -2.48314311e+01 7 1.19750575e+02 -1.07687076e+02 -1.04026410e+02 | 1.19750575e+02 -1.07687076e+02 -1.04026410e+02 8 -7.76585624e+01 -8.95563365e+01 -1.33639061e+02 | -7.76585624e+01 -8.95563365e+01 -1.33639061e+02 9 -1.39433132e+01 8.17342910e+01 -3.07846494e+01 | -1.39433132e+01 8.17342910e+01 -3.07846494e+01 10 -4.83193217e+01 -5.88901303e+01 -1.97710597e+02 | -4.83193217e+01 -5.88901303e+01 -1.97710597e+02 11 1.20895910e+02 7.75298565e+01 1.17897990e+02 | 1.20895910e+02 7.75298565e+01 1.17897990e+02 12 1.03399303e+02 -2.02592129e+02 5.63796789e+01 | 1.03399303e+02 -2.02592129e+02 5.63796789e+01 13 9.05001729e+01 1.68664339e+01 4.68540273e+01 | 9.05001729e+01 1.68664339e+01 4.68540273e+01 14 -1.23765973e+02 -1.64862076e+02 -2.10067040e+02 | -1.23765973e+02 -1.64862076e+02 -2.10067040e+02 15 1.21984551e+02 2.65339962e+02 2.63854589e+02 | 1.21984551e+02 2.65339962e+02 2.63854589e+02 16 -1.49065640e+01 -5.91474979e+00 -1.44414624e+01 | -1.49065640e+01 -5.91474979e+00 -1.44414624e+01 17 6.85600320e+01 -1.25026333e+02 -1.46857511e+02 | 6.85600320e+01 -1.25026333e+02 -1.46857511e+02 18 3.17531127e+01 1.10611718e+01 -6.65936863e+01 | 3.17531127e+01 1.10611718e+01 -6.65936863e+01 19 -5.46849695e+01 1.06916604e+02 -6.66241400e+01 | -5.46849695e+01 1.06916604e+02 -6.66241400e+01 20 2.68968150e+01 1.17352356e+01 -5.52111893e+01 | 2.68968150e+01 1.17352356e+01 -5.52111893e+01 21 2.24135987e+02 -4.46713664e+02 -1.87054842e+02 | 2.24135987e+02 -4.46713664e+02 -1.87054842e+02 22 -1.99761869e+02 6.39124995e+01 1.54010741e+02 | -1.99761869e+02 6.39124995e+01 1.54010741e+02 23 5.23553673e+01 1.13750436e+02 1.61279424e+01 | 5.23553673e+01 1.13750436e+02 1.61279424e+01 24 9.21264625e+01 1.21045733e+02 -9.75463984e+01 | 9.21264625e+01 1.21045733e+02 -9.75463984e+01 25 -2.40590834e+01 -3.01656144e+01 -7.67700180e+01 | -2.40590834e+01 -3.01656144e+01 -7.67700180e+01 26 2.30957430e+01 6.77307479e+00 -7.28001238e+01 | 2.30957430e+01 6.77307479e+00 -7.28001238e+01 27 3.13915956e+01 4.28581820e+01 1.47573616e+01 | 3.13915956e+01 4.28581820e+01 1.47573616e+01 28 -6.97027842e+01 -6.48292366e+01 3.48964957e+01 | -6.97027842e+01 -6.48292366e+01 3.48964957e+01 29 1.59261306e+02 3.15279706e+01 5.01387613e+01 | 1.59261306e+02 3.15279706e+01 5.01387613e+01 30 -9.99312878e+00 -2.06391387e+01 5.83775925e+01 | -9.99312878e+00 -2.06391387e+01 5.83775925e+01 31 -7.35368217e+01 9.87230228e+01 -5.51664907e+01 | -7.35368217e+01 9.87230228e+01 -5.51664907e+01 32 -7.38973506e+01 -1.20886368e+02 -7.70888336e+01 | -7.38973506e+01 -1.20886368e+02 -7.70888336e+01 33 -1.20925200e+01 -1.04732356e+01 1.40976661e+02 | -1.20925200e+01 -1.04732356e+01 1.40976661e+02 34 4.42720910e+01 4.97772222e+01 -6.36621404e+01 | 4.42720910e+01 4.97772222e+01 -6.36621404e+01 35 -1.97516548e+01 2.56481181e+01 -1.47641283e+00 | -1.97516548e+01 2.56481181e+01 -1.47641283e+00 36 -1.60853589e+01 -5.82754185e+01 5.03823321e+00 | -1.60853589e+01 -5.82754185e+01 5.03823321e+00 37 1.02954244e+01 1.16761391e+01 6.06237486e+01 | 1.02954244e+01 1.16761391e+01 6.06237486e+01 38 -1.39539237e+02 -3.13219302e+01 -8.79778503e+01 | -1.39539237e+02 -3.13219302e+01 -8.79778503e+01 39 8.21860254e+01 1.49457654e+01 1.51073637e+02 | 8.21860254e+01 1.49457654e+01 1.51073637e+02 40 2.83059276e+02 -3.10641392e+02 2.55227652e+02 | 2.83059276e+02 -3.10641392e+02 2.55227652e+02 41 2.44202346e+01 -1.24973743e+02 -2.10455496e+02 | 2.44202346e+01 -1.24973743e+02 -2.10455496e+02 42 5.75548777e+01 4.88108984e+01 -7.33763735e+01 | 5.75548777e+01 4.88108984e+01 -7.33763735e+01 43 9.21930708e+01 -2.53068382e+01 -1.75328362e+01 | 9.21930708e+01 -2.53068382e+01 -1.75328362e+01 44 -1.64316967e+01 -1.38229888e+02 -7.25681135e+01 | -1.64316967e+01 -1.38229888e+02 -7.25681135e+01 45 1.17942379e+02 4.29819176e+01 1.24621992e+02 | 1.17942379e+02 4.29819176e+01 1.24621992e+02 46 -1.19663179e+02 8.09986504e+01 2.46158981e+02 | -1.19663179e+02 8.09986504e+01 2.46158981e+02 47 1.13839444e+01 2.61299432e+01 7.08345980e+01 | 1.13839444e+01 2.61299432e+01 7.08345980e+01 48 -2.17797841e+02 8.67874240e+01 -2.60424924e+01 | -2.17797841e+02 8.67874240e+01 -2.60424924e+01 49 -4.97976944e+01 -2.78686306e+01 1.22187682e+02 | -4.97976944e+01 -2.78686306e+01 1.22187682e+02 50 -2.02258378e+02 5.03094479e+02 1.97277341e+02 | -2.02258378e+02 5.03094479e+02 1.97277341e+02 51 -1.32111743e+01 9.67834950e+01 -3.36224035e+01 | -1.32111743e+01 9.67834950e+01 -3.36224035e+01 52 6.29037295e+01 -2.66165663e+01 3.35495187e+01 | 6.29037295e+01 -2.66165663e+01 3.35495187e+01 53 -4.18324148e+01 -1.20461238e+02 2.29321501e+02 | -4.18324148e+01 -1.20461238e+02 2.29321501e+02 54 -6.60351521e+01 1.32329037e+02 1.37668006e+01 | -6.60351521e+01 1.32329037e+02 1.37668006e+01 55 -1.08156885e+01 2.13104704e+01 3.05804263e+01 | -1.08156885e+01 2.13104704e+01 3.05804263e+01 56 -1.69831700e+01 -1.74544901e+02 -1.01969332e+02 | -1.69831700e+01 -1.74544901e+02 -1.01969332e+02 57 2.47002369e+01 1.44161048e+02 1.15856705e+02 | 2.47002369e+01 1.44161048e+02 1.15856705e+02 58 2.25264160e+01 -1.01902004e+02 2.46698416e+01 | 2.25264160e+01 -1.01902004e+02 2.46698416e+01 59 1.08362748e+02 8.74688859e+01 3.39710700e+01 | 1.08362748e+02 8.74688859e+01 3.39710700e+01 60 -7.47196022e+01 -2.99529841e+01 -1.99131865e+01 | -7.47196022e+01 -2.99529841e+01 -1.99131865e+01 61 7.90303551e+01 8.94780002e+01 7.92460669e+01 | 7.90303551e+01 8.94780002e+01 7.92460669e+01 62 7.16705317e+01 1.00429857e+02 -9.69683739e+01 | 7.16705317e+01 1.00429857e+02 -9.69683739e+01 63 1.27742357e+01 1.77133037e+01 1.30845331e+01 | 1.27742357e+01 1.77133037e+01 1.30845331e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Br Cl Cs F I K Li Na Rb (Configuration in file "config-BrClCsFIKLiNaRb.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [28, 14, 52, 49, 48, 23, 7, 6, 38, 33, 53, 12, 11, 58, 1, 36, 18, 50, 16, 21, 31, 19, 57, 5, 41, 25, 61, 34, 0, 40, 45, 20, 46, 9, 27, 60, 15, 37, 8, 39, 29, 24, 42, 54, 44, 30, 32, 47, 4, 3, 17, 55, 2, 10, 43, 51, 56, 22, 13, 62, 35, 26, 59, 63] 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)) = 7339281.203098814 V(r_1,...,r_N) = 7339281.203098817 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 -1.04991953e+00 -1.89710443e+00 -1.94299776e+00 | -1.04991953e+00 -1.89710443e+00 -1.94299776e+00 1 -2.15937079e+04 3.06443773e+03 1.89812443e+04 | -2.15937079e+04 3.06443773e+03 1.89812443e+04 2 1.48545514e+04 6.95914384e+03 -2.87907726e+04 | 1.48545514e+04 6.95914384e+03 -2.87907726e+04 3 -1.32323877e+02 6.27452365e+02 -5.16649009e+02 | -1.32323877e+02 6.27452365e+02 -5.16649009e+02 4 -2.84119947e+04 -1.80094335e+04 -1.71290879e+04 | -2.84119947e+04 -1.80094335e+04 -1.71290879e+04 5 3.51382315e+04 7.79298642e+03 2.68410110e+04 | 3.51382315e+04 7.79298642e+03 2.68410110e+04 6 -1.31147188e+02 3.69437586e+01 6.31228463e+01 | -1.31147188e+02 3.69437586e+01 6.31228463e+01 7 -2.27266118e+07 -4.20976672e+07 2.98829850e+07 | -2.27266118e+07 -4.20976672e+07 2.98829850e+07 8 -2.03938646e+06 -2.71745179e+06 -1.81612248e+06 | -2.03938646e+06 -2.71745179e+06 -1.81612248e+06 9 2.03884212e+06 2.71769560e+06 1.81554314e+06 | 2.03884212e+06 2.71769560e+06 1.81554314e+06 10 1.69329379e+02 1.14911477e+02 -1.18791302e+02 | 1.69329379e+02 1.14911477e+02 -1.18791302e+02 11 2.74770341e+03 -3.27467384e+03 -1.73249717e+03 | 2.74770341e+03 -3.27467384e+03 -1.73249717e+03 12 3.63794520e+02 -4.11034313e+02 6.18108223e+02 | 3.63794520e+02 -4.11034313e+02 6.18108223e+02 13 4.92785181e+01 1.85248988e+01 3.78967851e+01 | 4.92785181e+01 1.85248988e+01 3.78967851e+01 14 2.30567011e+02 -4.89373919e+02 5.32377945e+02 | 2.30567011e+02 -4.89373919e+02 5.32377945e+02 15 -7.85540116e+05 4.97258272e+06 -5.90768365e+06 | -7.85540116e+05 4.97258272e+06 -5.90768365e+06 16 1.21733012e+00 9.75185153e-01 1.72492048e+00 | 1.21733012e+00 9.75185153e-01 1.72492048e+00 17 8.98803906e+01 1.91050823e+01 -9.35564787e+01 | 8.98803906e+01 1.91050823e+01 -9.35564787e+01 18 -7.17260893e+00 -4.39191301e+00 -1.52055650e+01 | -7.17260893e+00 -4.39191301e+00 -1.52055650e+01 19 -2.09756693e+01 2.78704012e+01 1.33579614e+00 | -2.09756693e+01 2.78704012e+01 1.33579614e+00 20 2.27396843e+07 4.20871864e+07 -2.99075208e+07 | 2.27396843e+07 4.20871864e+07 -2.99075208e+07 21 6.95331333e+03 3.74339675e+03 2.12276458e+03 | 6.95331333e+03 3.74339675e+03 2.12276458e+03 22 -1.44490055e+02 5.20797479e+01 2.97670404e+01 | -1.44490055e+02 5.20797479e+01 2.97670404e+01 23 -1.72784386e+01 4.99832361e+01 -2.40941602e+01 | -1.72784386e+01 4.99832361e+01 -2.40941602e+01 24 2.09661124e+00 3.34554247e+00 -1.35181965e+01 | 2.09661124e+00 3.34554247e+00 -1.35181965e+01 25 -8.33806472e+01 -1.10056782e+02 8.34657885e+01 | -8.33806472e+01 -1.10056782e+02 8.34657885e+01 26 -2.20596330e+02 -1.38013800e+01 -3.42513232e+02 | -2.20596330e+02 -1.38013800e+01 -3.42513232e+02 27 2.83256877e+02 1.62504992e+02 2.07801034e+02 | 2.83256877e+02 1.62504992e+02 2.07801034e+02 28 -2.38890278e+03 1.96295356e+03 7.44101285e+02 | -2.38890278e+03 1.96295356e+03 7.44101285e+02 29 -2.84524342e+02 1.25109110e+03 9.88452834e+02 | -2.84524342e+02 1.25109110e+03 9.88452834e+02 30 8.18444905e+00 -1.23058027e+01 -3.43880790e+01 | 8.18444905e+00 -1.23058027e+01 -3.43880790e+01 31 -9.07929067e+02 3.84576473e+02 -9.61823950e+02 | -9.07929067e+02 3.84576473e+02 -9.61823950e+02 32 -5.95947503e+06 -5.74693108e+06 -1.16929288e+07 | -5.95947503e+06 -5.74693108e+06 -1.16929288e+07 33 5.96315812e+06 5.74034770e+06 1.16837761e+07 | 5.96315812e+06 5.74034770e+06 1.16837761e+07 34 -2.24724982e+04 -1.67552673e+04 -1.77955182e+04 | -2.24724982e+04 -1.67552673e+04 -1.77955182e+04 35 3.07740572e+04 8.59624349e+03 1.05096827e+04 | 3.07740572e+04 8.59624349e+03 1.05096827e+04 36 -1.01474916e+02 -1.30557467e+02 -2.60484699e+01 | -1.01474916e+02 -1.30557467e+02 -2.60484699e+01 37 1.21145336e+02 7.10284725e+01 9.32344917e+01 | 1.21145336e+02 7.10284725e+01 9.32344917e+01 38 -4.69593387e+03 5.81703199e+03 9.23168356e+03 | -4.69593387e+03 5.81703199e+03 9.23168356e+03 39 1.33915625e+01 -5.05057819e+00 2.50267740e+01 | 1.33915625e+01 -5.05057819e+00 2.50267740e+01 40 1.93850713e+01 -1.05763699e+01 1.73498637e+01 | 1.93850713e+01 -1.05763699e+01 1.73498637e+01 41 4.68756185e+01 -7.02260288e+01 -8.72519996e+01 | 4.68756185e+01 -7.02260288e+01 -8.72519996e+01 42 7.92650410e+05 -4.97693134e+06 5.90356749e+06 | 7.92650410e+05 -4.97693134e+06 5.90356749e+06 43 1.04046012e+01 -5.55341135e+00 -5.21933937e+00 | 1.04046012e+01 -5.55341135e+00 -5.21933937e+00 44 3.07330600e+01 -4.78398620e+04 -2.12625461e+05 | 3.07330600e+01 -4.78398620e+04 -2.12625461e+05 45 -3.15515562e+01 4.78409836e+04 2.12624205e+05 | -3.15515562e+01 4.78409836e+04 2.12624205e+05 46 2.20781227e+02 -1.07384048e+03 -8.44549682e+02 | 2.20781227e+02 -1.07384048e+03 -8.44549682e+02 47 -1.44361927e+01 9.10610022e+02 1.09034858e+03 | -1.44361927e+01 9.10610022e+02 1.09034858e+03 48 -2.04197612e+04 7.04399345e+03 2.18121113e+04 | -2.04197612e+04 7.04399345e+03 2.18121113e+04 49 -1.72838703e+01 1.33389676e+01 1.10162821e+01 | -1.72838703e+01 1.33389676e+01 1.10162821e+01 50 1.71303967e+01 -3.93737532e+01 2.19129245e+01 | 1.71303967e+01 -3.93737532e+01 2.19129245e+01 51 -9.54523198e+02 8.95796198e+02 -8.77932307e+02 | -9.54523198e+02 8.95796198e+02 -8.77932307e+02 52 -7.91512687e+03 8.73122832e+03 7.30793813e+03 | -7.91512687e+03 8.73122832e+03 7.30793813e+03 53 3.89878444e+01 4.87898564e+01 5.41645454e+01 | 3.89878444e+01 4.87898564e+01 5.41645454e+01 54 -3.40364520e+00 -7.19487575e+00 -1.36557116e+01 | -3.40364520e+00 -7.19487575e+00 -1.36557116e+01 55 -1.24964324e+00 7.96035075e+00 1.99132096e+01 | -1.24964324e+00 7.96035075e+00 1.99132096e+01 56 -6.44770598e+03 4.35500524e+03 4.42377303e+03 | -6.44770598e+03 4.35500524e+03 4.42377303e+03 57 -6.21329947e+04 5.51215796e+04 -6.66289511e+04 | -6.21329947e+04 5.51215796e+04 -6.66289511e+04 58 6.79779825e+02 -5.05930305e+02 8.23472004e+02 | 6.79779825e+02 -5.05930305e+02 8.23472004e+02 59 2.41707020e+02 1.97224124e+02 1.73835184e+02 | 2.41707020e+02 1.97224124e+02 1.73835184e+02 60 6.22702807e+04 -5.53364899e+04 6.64557988e+04 | 6.22702807e+04 -5.53364899e+04 6.64557988e+04 61 7.97751463e+01 9.43153359e+01 8.60080248e+01 | 7.97751463e+01 9.43153359e+01 8.60080248e+01 62 -5.21162509e+05 -6.72691856e+05 -1.14389904e+05 | -5.21162509e+05 -6.72691856e+05 -1.14389904e+05 63 5.21938516e+05 6.71950296e+05 1.15418608e+05 | 5.21938516e+05 6.71950296e+05 1.15418608e+05 ------------------------------------------------------------------------------------------------------------------------- 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.