!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [53, 10, 5, 34, 59, 2, 20, 35, 42, 22, 1, 39, 33, 51, 29, 25, 17, 16, 50, 40, 6, 61, 9, 54, 27, 15, 60, 24, 62, 14, 56, 55, 48, 12, 3, 7, 52, 49, 46, 11, 19, 44, 8, 58, 41, 57, 38, 63, 32, 37, 18, 13, 36, 0, 23, 31, 30, 45, 43, 4, 26, 21, 28, 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)) = 2354.57273199 V(r_1,...,r_N) = 2354.57273199 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 = [13, 19, 36, 52, 40, 51, 39, 30, 21, 33, 48, 25, 18, 0, 59, 37, 20, 60, 12, 1, 16, 8, 26, 41, 50, 11, 22, 53, 61, 34, 7, 49, 62, 9, 29, 46, 2, 15, 56, 6, 4, 23, 47, 57, 63, 54, 35, 42, 10, 31, 24, 5, 3, 27, 45, 58, 38, 43, 55, 14, 17, 28, 32, 44] 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)) = 1442.96121084 V(r_1,...,r_N) = 1442.96121084 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 -1.44341323e+01 -1.02910829e+01 -1.22218321e+01 | -1.44341323e+01 -1.02910829e+01 -1.22218321e+01 1 -1.82233814e+01 1.99442320e+01 -2.49035581e+01 | -1.82233814e+01 1.99442320e+01 -2.49035581e+01 2 -6.87853776e+00 4.84440235e+00 -2.58502837e+01 | -6.87853776e+00 4.84440235e+00 -2.58502837e+01 3 -3.66413322e+01 2.16823960e+01 -9.03073071e+00 | -3.66413322e+01 2.16823960e+01 -9.03073071e+00 4 -1.25362986e+01 -5.76468377e+01 1.60812949e+01 | -1.25362986e+01 -5.76468377e+01 1.60812949e+01 5 2.44959295e+01 -4.17385188e+01 3.48519049e+00 | 2.44959295e+01 -4.17385188e+01 3.48519049e+00 6 -2.66059760e+01 -1.62888629e+01 -9.66866831e+00 | -2.66059760e+01 -1.62888629e+01 -9.66866831e+00 7 7.47503022e+00 2.34123123e+00 5.71948390e+00 | 7.47503022e+00 2.34123123e+00 5.71948390e+00 8 -6.68467994e+01 -8.00888080e+01 -4.11327559e+01 | -6.68467994e+01 -8.00888080e+01 -4.11327559e+01 9 5.04682877e+01 3.35766956e+01 8.92299465e+00 | 5.04682877e+01 3.35766956e+01 8.92299465e+00 10 2.30165057e+01 1.70167478e+01 -2.02668743e+01 | 2.30165057e+01 1.70167478e+01 -2.02668743e+01 11 1.91267838e+01 2.85396584e+00 -8.55451237e+00 | 1.91267838e+01 2.85396584e+00 -8.55451237e+00 12 -3.98133431e+01 -4.55606845e+01 -7.17636402e+01 | -3.98133431e+01 -4.55606845e+01 -7.17636402e+01 13 6.56858888e+01 2.42389668e+01 8.01709458e+01 | 6.56858888e+01 2.42389668e+01 8.01709458e+01 14 3.28582404e+01 -2.08808419e+01 -5.00505361e+00 | 3.28582404e+01 -2.08808419e+01 -5.00505361e+00 15 1.34776115e+01 4.33098987e+00 1.89652981e+01 | 1.34776115e+01 4.33098987e+00 1.89652981e+01 16 -1.21301290e+01 -1.11928662e+01 -1.39047299e+01 | -1.21301290e+01 -1.11928662e+01 -1.39047299e+01 17 -3.90782424e+00 1.72932040e+01 -3.05628099e+01 | -3.90782424e+00 1.72932040e+01 -3.05628099e+01 18 -5.66827456e-01 -1.31720614e+01 -4.26083093e+01 | -5.66827456e-01 -1.31720614e+01 -4.26083093e+01 19 1.65864549e+00 3.47709341e+01 2.01548382e+01 | 1.65864549e+00 3.47709341e+01 2.01548382e+01 20 3.79355462e+00 -2.87373037e+01 -1.45415176e+01 | 3.79355462e+00 -2.87373037e+01 -1.45415176e+01 21 1.81718431e+01 9.84712856e+00 3.67171304e+01 | 1.81718431e+01 9.84712856e+00 3.67171304e+01 22 -3.31063375e+01 1.08029328e+01 1.35534207e+01 | -3.31063375e+01 1.08029328e+01 1.35534207e+01 23 -2.35658872e+01 3.95134631e+01 -1.98967897e+01 | -2.35658872e+01 3.95134631e+01 -1.98967897e+01 24 1.03910979e+01 1.80165212e+01 -4.58085323e+01 | 1.03910979e+01 1.80165212e+01 -4.58085323e+01 25 6.00897065e+01 -4.42165051e+01 -3.67189135e+01 | 6.00897065e+01 -4.42165051e+01 -3.67189135e+01 26 -4.67542004e+00 -4.02124135e+00 -2.89470182e+01 | -4.67542004e+00 -4.02124135e+00 -2.89470182e+01 27 2.01788299e+01 1.64938518e+01 3.38273915e+00 | 2.01788299e+01 1.64938518e+01 3.38273915e+00 28 2.13381861e+01 -1.35042113e+01 1.39048098e+01 | 2.13381861e+01 -1.35042113e+01 1.39048098e+01 29 3.41876745e+01 -1.28418242e+01 -1.52692409e+00 | 3.41876745e+01 -1.28418242e+01 -1.52692409e+00 30 -7.62504446e+01 6.14423631e+01 1.13525076e+01 | -7.62504446e+01 6.14423631e+01 1.13525076e+01 31 -1.85486678e+01 2.82552037e+01 -1.25971614e+01 | -1.85486678e+01 2.82552037e+01 -1.25971614e+01 32 -8.16713089e+01 -5.33861293e+01 -6.16230115e+01 | -8.16713089e+01 -5.33861293e+01 -6.16230115e+01 33 5.34891804e+01 4.30944283e+01 6.06143423e+01 | 5.34891804e+01 4.30944283e+01 6.06143423e+01 34 -2.89758628e+01 3.60145974e+01 2.98443709e+01 | -2.89758628e+01 3.60145974e+01 2.98443709e+01 35 -5.23978322e+01 -5.03105867e+00 -6.66114263e+00 | -5.23978322e+01 -5.03105867e+00 -6.66114263e+00 36 1.75255860e+00 -2.03503529e+01 -8.28496507e+00 | 1.75255860e+00 -2.03503529e+01 -8.28496507e+00 37 7.21405234e+00 2.63439833e+00 3.03028060e+01 | 7.21405234e+00 2.63439833e+00 3.03028060e+01 38 -3.38993235e+01 -3.26163981e+01 -2.77728207e+01 | -3.38993235e+01 -3.26163981e+01 -2.77728207e+01 39 -8.04220760e-01 -8.41433135e+00 7.02279908e+01 | -8.04220760e-01 -8.41433135e+00 7.02279908e+01 40 -1.98286953e+00 -3.94288657e+01 -7.75416904e+00 | -1.98286953e+00 -3.94288657e+01 -7.75416904e+00 41 -1.06350720e+01 -9.81074826e+00 1.11180378e+01 | -1.06350720e+01 -9.81074826e+00 1.11180378e+01 42 2.36006559e+01 1.05446940e+01 -2.34308028e+01 | 2.36006559e+01 1.05446940e+01 -2.34308028e+01 43 7.94125031e+01 -2.99851910e+01 -4.31946824e+01 | 7.94125031e+01 -2.99851910e+01 -4.31946824e+01 44 1.55000726e+01 -2.35690504e+01 8.36566864e+00 | 1.55000726e+01 -2.35690504e+01 8.36566864e+00 45 8.36251625e+00 4.10805711e-01 9.45461339e+00 | 8.36251625e+00 4.10805711e-01 9.45461339e+00 46 -4.35263343e+01 -2.64783894e+01 5.07698948e+00 | -4.35263343e+01 -2.64783894e+01 5.07698948e+00 47 4.34428277e+01 2.20025299e+01 6.96260051e+01 | 4.34428277e+01 2.20025299e+01 6.96260051e+01 48 -3.98427799e+01 -2.15909595e+01 -1.34964207e+01 | -3.98427799e+01 -2.15909595e+01 -1.34964207e+01 49 1.75338221e+01 2.61912625e+01 9.41511803e+00 | 1.75338221e+01 2.61912625e+01 9.41511803e+00 50 6.01413507e+00 -2.01033576e+01 2.23588845e+01 | 6.01413507e+00 -2.01033576e+01 2.23588845e+01 51 7.07028074e+00 1.71516902e+01 1.52140327e+00 | 7.07028074e+00 1.71516902e+01 1.52140327e+00 52 3.30010223e+01 2.36384384e+01 -1.55981279e+01 | 3.30010223e+01 2.36384384e+01 -1.55981279e+01 53 -4.50707916e+01 -3.53465893e+01 5.75383724e+01 | -4.50707916e+01 -3.53465893e+01 5.75383724e+01 54 -2.23007483e+01 1.45654247e+01 5.68978048e+00 | -2.23007483e+01 1.45654247e+01 5.68978048e+00 55 3.24319545e+00 8.92363327e+00 9.65792187e+00 | 3.24319545e+00 8.92363327e+00 9.65792187e+00 56 1.13436046e+01 1.71120850e+01 -1.63516849e+01 | 1.13436046e+01 1.71120850e+01 -1.63516849e+01 57 2.14701854e+01 1.04581899e+01 -2.95807833e+01 | 2.14701854e+01 1.04581899e+01 -2.95807833e+01 58 -9.48274354e+00 1.65311565e+01 1.19682299e+01 | -9.48274354e+00 1.65311565e+01 1.19682299e+01 59 2.65402562e+01 6.73887929e+00 2.80273677e+01 | 2.65402562e+01 6.73887929e+00 2.80273677e+01 60 -3.71441436e+01 4.78312499e+01 4.49004131e+01 | -3.71441436e+01 4.78312499e+01 4.49004131e+01 61 4.36035769e+00 -9.85570482e-01 9.15538710e+00 | 4.36035769e+00 -9.85570482e-01 9.15538710e+00 62 2.64266259e+01 3.78078606e+01 -7.60242702e+00 | 2.64266259e+01 3.78078606e+01 -7.60242702e+00 63 6.27370176e+00 1.83620879e+01 9.58729650e+00 | 6.27370176e+00 1.83620879e+01 9.58729650e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [11, 35, 31, 43, 56, 27, 26, 48, 58, 40, 42, 0, 59, 60, 15, 14, 63, 20, 41, 38, 17, 62, 30, 24, 23, 61, 6, 5, 45, 46, 22, 2, 44, 37, 51, 1, 47, 33, 19, 52, 9, 18, 10, 3, 32, 28, 29, 36, 7, 57, 55, 34, 39, 54, 53, 50, 4, 49, 8, 12, 13, 25, 21, 16] 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)) = 14543.4495234 V(r_1,...,r_N) = 14543.4495234 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 -4.92056690e+02 -3.38414622e+02 -2.53208044e+02 | -4.92056690e+02 -3.38414622e+02 -2.53208044e+02 1 -1.97029642e+03 2.20831158e+02 9.39346308e+02 | -1.97029642e+03 2.20831158e+02 9.39346308e+02 2 2.13324661e+03 3.09718083e+02 -1.62940394e+03 | 2.13324661e+03 3.09718083e+02 -1.62940394e+03 3 4.05502806e+02 -4.50535619e+01 -2.97666532e+02 | 4.05502806e+02 -4.50535619e+01 -2.97666532e+02 4 1.84432984e+02 -6.46081721e+02 6.01246439e+02 | 1.84432984e+02 -6.46081721e+02 6.01246439e+02 5 1.45885603e+02 -8.66733779e+01 -3.64204463e+01 | 1.45885603e+02 -8.66733779e+01 -3.64204463e+01 6 -1.13065048e+02 5.32066579e+01 6.78883839e+01 | -1.13065048e+02 5.32066579e+01 6.78883839e+01 7 -1.09998729e+03 1.26256585e+03 -1.20652464e+03 | -1.09998729e+03 1.26256585e+03 -1.20652464e+03 8 -5.49200750e+01 -7.90687566e+01 -1.04811742e+02 | -5.49200750e+01 -7.90687566e+01 -1.04811742e+02 9 2.84119224e+02 -1.32870937e+03 -7.60752218e+02 | 2.84119224e+02 -1.32870937e+03 -7.60752218e+02 10 -1.01467021e+02 -3.34785721e+02 -3.02898896e+02 | -1.01467021e+02 -3.34785721e+02 -3.02898896e+02 11 4.58447191e+02 3.93215110e+02 1.02310965e+02 | 4.58447191e+02 3.93215110e+02 1.02310965e+02 12 -4.86999549e+02 -4.34886916e+02 6.86356323e+00 | -4.86999549e+02 -4.34886916e+02 6.86356323e+00 13 5.78319492e+02 3.56332681e+02 1.03460416e+02 | 5.78319492e+02 3.56332681e+02 1.03460416e+02 14 -4.80871668e+02 1.25477844e+03 8.55000839e+02 | -4.80871668e+02 1.25477844e+03 8.55000839e+02 15 2.58267221e+02 -4.87760724e+02 -3.66661426e+02 | 2.58267221e+02 -4.87760724e+02 -3.66661426e+02 16 -1.67512060e+02 -5.38223321e+01 -1.46656666e+02 | -1.67512060e+02 -5.38223321e+01 -1.46656666e+02 17 -5.07740707e+01 1.65611288e+02 -8.93353849e+01 | -5.07740707e+01 1.65611288e+02 -8.93353849e+01 18 -1.12949194e+01 3.25805887e+00 -4.27318646e+01 | -1.12949194e+01 3.25805887e+00 -4.27318646e+01 19 -4.79502599e+02 5.08822716e+02 -5.41972424e+02 | -4.79502599e+02 5.08822716e+02 -5.41972424e+02 20 3.38644227e+02 5.72168446e+02 1.36003361e+02 | 3.38644227e+02 5.72168446e+02 1.36003361e+02 21 5.55179792e+03 -2.13831356e+03 -2.42848786e+03 | 5.55179792e+03 -2.13831356e+03 -2.42848786e+03 22 -4.25189381e+01 2.78247618e+01 5.71083184e+00 | -4.25189381e+01 2.78247618e+01 5.71083184e+00 23 -3.99289995e+01 7.81866132e+01 -7.08596724e+00 | -3.99289995e+01 7.81866132e+01 -7.08596724e+00 24 -1.01014201e+02 -1.50792717e+02 -1.95138984e+02 | -1.01014201e+02 -1.50792717e+02 -1.95138984e+02 25 -1.36834310e+02 3.11504882e+02 3.12705336e+01 | -1.36834310e+02 3.11504882e+02 3.12705336e+01 26 -7.98365674e+02 -6.02594769e+02 -8.21205490e+02 | -7.98365674e+02 -6.02594769e+02 -8.21205490e+02 27 8.69996489e+02 6.62883536e+02 7.59974809e+02 | 8.69996489e+02 6.62883536e+02 7.59974809e+02 28 4.17049359e+01 -2.00280469e+02 -1.17290590e+01 | 4.17049359e+01 -2.00280469e+02 -1.17290590e+01 29 2.11060659e+02 -2.23338723e+01 7.26101421e+01 | 2.11060659e+02 -2.23338723e+01 7.26101421e+01 30 2.59765571e+02 -4.95255991e+02 2.56392185e+02 | 2.59765571e+02 -4.95255991e+02 2.56392185e+02 31 -8.79013041e+02 1.03940882e+03 -3.68061701e+02 | -8.79013041e+02 1.03940882e+03 -3.68061701e+02 32 -5.23513630e+01 -6.12198933e+01 -1.63651146e+00 | -5.23513630e+01 -6.12198933e+01 -1.63651146e+00 33 -7.68063403e+02 -1.49757185e+03 7.05057030e+02 | -7.68063403e+02 -1.49757185e+03 7.05057030e+02 34 1.32033242e+03 4.04044673e+01 9.27011591e+02 | 1.32033242e+03 4.04044673e+01 9.27011591e+02 35 -5.38150382e+02 6.05038840e+02 -6.73603833e+02 | -5.38150382e+02 6.05038840e+02 -6.73603833e+02 36 -1.00058149e+02 -1.53940265e+02 2.01605538e+01 | -1.00058149e+02 -1.53940265e+02 2.01605538e+01 37 3.92359393e+01 -1.04582007e+02 2.50624099e+02 | 3.92359393e+01 -1.04582007e+02 2.50624099e+02 38 -1.12321358e+02 -7.46060050e+01 -1.90237067e+01 | -1.12321358e+02 -7.46060050e+01 -1.90237067e+01 39 -5.70820444e+02 -5.25714649e+02 8.95042343e+02 | -5.70820444e+02 -5.25714649e+02 8.95042343e+02 40 -2.83891534e+02 -3.37714574e+02 -1.32005359e+02 | -2.83891534e+02 -3.37714574e+02 -1.32005359e+02 41 6.92074862e+01 -6.42189347e+02 3.19758641e+02 | 6.92074862e+01 -6.42189347e+02 3.19758641e+02 42 2.27286246e+01 5.50688104e+02 -3.94558636e+02 | 2.27286246e+01 5.50688104e+02 -3.94558636e+02 43 6.23295373e+02 -4.01954300e+02 -3.69641857e+02 | 6.23295373e+02 -4.01954300e+02 -3.69641857e+02 44 -1.69165873e+02 -2.06911394e+02 8.55728513e+01 | -1.69165873e+02 -2.06911394e+02 8.55728513e+01 45 2.34929537e+02 1.29685762e+02 4.86826881e+01 | 2.34929537e+02 1.29685762e+02 4.86826881e+01 46 -3.27185220e+02 -1.13745493e+03 -4.48259002e+02 | -3.27185220e+02 -1.13745493e+03 -4.48259002e+02 47 8.97864996e+02 6.31939077e+02 1.21967941e+03 | 8.97864996e+02 6.31939077e+02 1.21967941e+03 48 -3.57231468e+02 -6.93081525e+01 -6.57820268e+01 | -3.57231468e+02 -6.93081525e+01 -6.57820268e+01 49 -1.71907586e+02 -1.80523658e+02 2.95623184e+02 | -1.71907586e+02 -1.80523658e+02 2.95623184e+02 50 -5.28985783e+03 2.57263093e+03 1.97967670e+03 | -5.28985783e+03 2.57263093e+03 1.97967670e+03 51 -1.09166664e+02 1.30161318e+02 -5.85485177e+01 | -1.09166664e+02 1.30161318e+02 -5.85485177e+01 52 5.02374745e+02 3.26092268e+02 -5.25152533e+02 | 5.02374745e+02 3.26092268e+02 -5.25152533e+02 53 -1.96976453e+01 1.66623692e+00 1.67977752e+02 | -1.96976453e+01 1.66623692e+00 1.67977752e+02 54 -1.64121822e+02 -1.97805842e+02 -7.11523572e+01 | -1.64121822e+02 -1.97805842e+02 -7.11523572e+01 55 1.06836978e+02 2.45175785e+02 1.25909505e+02 | 1.06836978e+02 2.45175785e+02 1.25909505e+02 56 -7.72826452e+02 -3.57411013e+01 -4.34796645e+02 | -7.72826452e+02 -3.57411013e+01 -4.34796645e+02 57 4.36251902e+02 5.33399430e+02 6.97253490e+02 | 4.36251902e+02 5.33399430e+02 6.97253490e+02 58 1.08534301e+03 -7.19531047e+02 4.91879785e+02 | 1.08534301e+03 -7.19531047e+02 4.91879785e+02 59 1.37097719e+02 8.61845316e+01 1.02320494e+02 | 1.37097719e+02 8.61845316e+01 1.02320494e+02 60 -1.44025253e+02 6.05420819e+02 4.48842183e+02 | -1.44025253e+02 6.05420819e+02 4.48842183e+02 61 1.41745081e+01 2.27747803e+01 2.42229202e+01 | 1.41745081e+01 2.27747803e+01 2.42229202e+01 62 5.44066046e+01 -2.27513733e+02 -2.82748525e+02 | 5.44066046e+01 -2.27513733e+02 -2.82748525e+02 63 1.91994246e+02 3.17531780e+02 3.44288813e+02 | 1.91994246e+02 3.17531780e+02 3.44288813e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = F (Configuration in file "config-F.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [28, 57, 24, 6, 20, 58, 3, 40, 62, 52, 45, 18, 33, 30, 25, 60, 23, 36, 11, 27, 4, 50, 41, 16, 2, 14, 46, 19, 0, 56, 13, 51, 37, 12, 54, 53, 17, 32, 49, 48, 7, 22, 63, 55, 61, 10, 26, 59, 39, 38, 21, 31, 9, 35, 34, 43, 29, 1, 5, 47, 15, 44, 8, 42] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 238.520315595 V(r_1,...,r_N) = 238.520315595 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 -1.43716158e+00 -1.90815852e+00 -9.61393107e-01 | -1.43716158e+00 -1.90815852e+00 -9.61393107e-01 1 -8.52213837e+00 -1.26859917e+01 3.71823897e+00 | -8.52213837e+00 -1.26859917e+01 3.71823897e+00 2 6.28300213e+00 8.02513237e+00 -1.67647345e+01 | 6.28300213e+00 8.02513237e+00 -1.67647345e+01 3 3.16662746e+00 3.73554241e+00 4.15994474e+00 | 3.16662746e+00 3.73554241e+00 4.15994474e+00 4 -7.81723516e+00 -1.27117803e+01 -7.56162478e+00 | -7.81723516e+00 -1.27117803e+01 -7.56162478e+00 5 5.60160863e+00 3.67973639e+00 9.78900092e+00 | 5.60160863e+00 3.67973639e+00 9.78900092e+00 6 -6.61297938e+00 -1.92530720e+00 3.22867121e+00 | -6.61297938e+00 -1.92530720e+00 3.22867121e+00 7 -4.45242020e+00 -7.52177043e+00 1.00421215e-01 | -4.45242020e+00 -7.52177043e+00 1.00421215e-01 8 -1.53628335e+01 -9.31483242e+00 -5.01781829e+00 | -1.53628335e+01 -9.31483242e+00 -5.01781829e+00 9 4.56088355e+00 -9.33849989e+00 6.74894380e+00 | 4.56088355e+00 -9.33849989e+00 6.74894380e+00 10 8.31940849e+00 1.76978704e+01 -7.91991420e+00 | 8.31940849e+00 1.76978704e+01 -7.91991420e+00 11 7.03753842e+00 -4.45487659e+00 -2.80460636e+00 | 7.03753842e+00 -4.45487659e+00 -2.80460636e+00 12 -4.16816352e+00 -8.74577353e+00 -2.85174001e+00 | -4.16816352e+00 -8.74577353e+00 -2.85174001e+00 13 1.25059691e+01 -6.96526397e+00 -1.67377471e+00 | 1.25059691e+01 -6.96526397e+00 -1.67377471e+00 14 7.56494802e+00 2.75311346e+00 1.00746121e+00 | 7.56494802e+00 2.75311346e+00 1.00746121e+00 15 1.82101535e+00 -1.20124593e+01 -5.77871255e+00 | 1.82101535e+00 -1.20124593e+01 -5.77871255e+00 16 -6.78401621e+00 -2.19766760e+00 -5.28297632e+00 | -6.78401621e+00 -2.19766760e+00 -5.28297632e+00 17 -9.70593769e+00 2.29862011e+01 -2.30123183e+01 | -9.70593769e+00 2.29862011e+01 -2.30123183e+01 18 1.44435448e+00 1.84498962e+00 -3.57780970e+00 | 1.44435448e+00 1.84498962e+00 -3.57780970e+00 19 -3.16187625e+00 1.75147508e+00 -2.22804476e+00 | -3.16187625e+00 1.75147508e+00 -2.22804476e+00 20 2.14739289e+01 -1.46913343e+01 2.43097569e+01 | 2.14739289e+01 -1.46913343e+01 2.43097569e+01 21 1.84730699e+01 -1.09179868e+01 -8.72676023e+00 | 1.84730699e+01 -1.09179868e+01 -8.72676023e+00 22 -1.79075922e+00 9.20667884e-02 -8.26473252e-01 | -1.79075922e+00 9.20667884e-02 -8.26473252e-01 23 -1.53691176e+00 5.31098973e+00 -7.74549625e-01 | -1.53691176e+00 5.31098973e+00 -7.74549625e-01 24 2.22372578e+00 1.51014173e+00 -4.33581000e+00 | 2.22372578e+00 1.51014173e+00 -4.33581000e+00 25 -1.37854353e+01 7.15276687e+00 -8.99861865e+00 | -1.37854353e+01 7.15276687e+00 -8.99861865e+00 26 -2.54118142e-01 2.24960310e+00 -6.93587930e+00 | -2.54118142e-01 2.24960310e+00 -6.93587930e+00 27 3.28652418e+00 2.54011409e+00 1.46357127e+00 | 3.28652418e+00 2.54011409e+00 1.46357127e+00 28 4.07325502e+00 -6.89740228e+00 1.06179601e+01 | 4.07325502e+00 -6.89740228e+00 1.06179601e+01 29 6.29332461e+00 1.58540700e+00 2.52218696e+00 | 6.29332461e+00 1.58540700e+00 2.52218696e+00 30 -4.37213963e+00 -5.95692509e+00 -3.94472091e+00 | -4.37213963e+00 -5.95692509e+00 -3.94472091e+00 31 6.67935707e+00 9.82875009e+00 3.18007959e+00 | 6.67935707e+00 9.82875009e+00 3.18007959e+00 32 -6.69285014e+00 -5.71391762e+00 -6.32723153e+00 | -6.69285014e+00 -5.71391762e+00 -6.32723153e+00 33 3.46028936e+00 -5.28612539e+00 -6.03641643e+00 | 3.46028936e+00 -5.28612539e+00 -6.03641643e+00 34 3.15373110e+00 5.01547667e+00 -2.60645155e+00 | 3.15373110e+00 5.01547667e+00 -2.60645155e+00 35 -7.36550014e+00 1.08203895e+01 -1.39926692e+01 | -7.36550014e+00 1.08203895e+01 -1.39926692e+01 36 2.04221761e+00 -6.94921308e+00 1.99219925e+00 | 2.04221761e+00 -6.94921308e+00 1.99219925e+00 37 -1.24748821e+00 -2.93028665e+00 9.17805373e+00 | -1.24748821e+00 -2.93028665e+00 9.17805373e+00 38 -8.43469021e+00 7.96399953e+00 1.05288699e+01 | -8.43469021e+00 7.96399953e+00 1.05288699e+01 39 -5.17267724e-01 1.65193234e+00 2.99397194e+00 | -5.17267724e-01 1.65193234e+00 2.99397194e+00 40 -1.38856565e+01 -1.47545633e+01 -9.76927972e+00 | -1.38856565e+01 -1.47545633e+01 -9.76927972e+00 41 8.86268793e+00 1.61237897e+01 3.12886374e+00 | 8.86268793e+00 1.61237897e+01 3.12886374e+00 42 -4.06268799e+00 1.13374416e+01 8.55469576e+00 | -4.06268799e+00 1.13374416e+01 8.55469576e+00 43 4.35699765e+00 -1.25877500e+01 -1.47515829e+01 | 4.35699765e+00 -1.25877500e+01 -1.47515829e+01 44 3.71902489e+00 -5.94733975e+00 2.18384801e+00 | 3.71902489e+00 -5.94733975e+00 2.18384801e+00 45 3.16518472e+00 2.29035186e+00 3.39636804e+00 | 3.16518472e+00 2.29035186e+00 3.39636804e+00 46 1.15586935e+01 -4.23480358e+00 1.01619144e+01 | 1.15586935e+01 -4.23480358e+00 1.01619144e+01 47 -2.79819159e+00 -2.48116237e+00 4.05702897e+00 | -2.79819159e+00 -2.48116237e+00 4.05702897e+00 48 -5.51409514e+00 3.32112440e+00 5.86745292e+00 | -5.51409514e+00 3.32112440e+00 5.86745292e+00 49 -1.14721205e+00 -1.93336063e+00 -3.06390657e+00 | -1.14721205e+00 -1.93336063e+00 -3.06390657e+00 50 -1.52300915e+01 9.19704732e+00 7.27365142e+00 | -1.52300915e+01 9.19704732e+00 7.27365142e+00 51 6.79172281e-02 2.46139901e+00 7.31579369e-02 | 6.79172281e-02 2.46139901e+00 7.31579369e-02 52 4.74958841e+00 -4.75790759e+00 2.41390467e+00 | 4.74958841e+00 -4.75790759e+00 2.41390467e+00 53 -1.18660812e+01 -1.25195009e+00 6.87742574e+00 | -1.18660812e+01 -1.25195009e+00 6.87742574e+00 54 -7.93409641e+00 3.62795860e+00 1.79069528e+00 | -7.93409641e+00 3.62795860e+00 1.79069528e+00 55 3.33622372e+00 4.52296432e+00 4.68628067e+00 | 3.33622372e+00 4.52296432e+00 4.68628067e+00 56 -1.41580803e+01 5.17601142e+00 -8.83566018e+00 | -1.41580803e+01 5.17601142e+00 -8.83566018e+00 57 5.60901260e+00 1.26321897e+00 1.23074534e+01 | 5.60901260e+00 1.26321897e+00 1.23074534e+01 58 1.35892978e+00 1.65758982e+00 2.28136721e+00 | 1.35892978e+00 1.65758982e+00 2.28136721e+00 59 7.05630152e-01 1.22404708e+00 3.28627214e-02 | 7.05630152e-01 1.22404708e+00 3.28627214e-02 60 -3.23667496e+00 2.19559349e+00 1.26434645e+01 | -3.23667496e+00 2.19559349e+00 1.26434645e+01 61 6.47194334e+00 1.05123374e+01 3.65307726e+00 | 6.47194334e+00 1.05123374e+01 3.65307726e+00 62 8.10496182e+00 -2.18551444e+00 -3.31879673e+00 | 8.10496182e+00 -2.18551444e+00 -3.31879673e+00 63 2.32321520e+00 6.15335117e+00 1.75742999e+00 | 2.32321520e+00 6.15335117e+00 1.75742999e+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 = [50, 22, 49, 52, 41, 7, 31, 5, 19, 63, 32, 57, 33, 25, 23, 48, 20, 40, 43, 8, 16, 61, 1, 14, 56, 13, 27, 26, 38, 44, 55, 6, 10, 12, 35, 34, 54, 45, 28, 58, 17, 4, 47, 18, 29, 37, 51, 42, 15, 2, 0, 46, 3, 62, 36, 30, 24, 11, 39, 60, 59, 21, 53, 9] 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)) = 5354.49424441 V(r_1,...,r_N) = 5354.49424441 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.53281157e+01 -2.57474451e+01 -2.25656801e+01 | -5.53281157e+01 -2.57474451e+01 -2.25656801e+01 1 -5.19625089e+01 2.12063656e+01 9.48922454e+00 | -5.19625089e+01 2.12063656e+01 9.48922454e+00 2 1.52709695e+01 5.40163421e+01 -1.14701648e+02 | 1.52709695e+01 5.40163421e+01 -1.14701648e+02 3 4.74334937e+01 -5.03257847e+01 -7.90534746e+01 | 4.74334937e+01 -5.03257847e+01 -7.90534746e+01 4 2.98066602e+01 -1.39422103e+02 1.52987894e+01 | 2.98066602e+01 -1.39422103e+02 1.52987894e+01 5 -7.96350146e+01 8.49490796e+01 -8.05857542e+01 | -7.96350146e+01 8.49490796e+01 -8.05857542e+01 6 -1.02047672e+02 -4.80363872e+01 -3.56713818e+01 | -1.02047672e+02 -4.80363872e+01 -3.56713818e+01 7 -1.75719661e+02 -3.78936002e+01 8.41606186e+01 | -1.75719661e+02 -3.78936002e+01 8.41606186e+01 8 -3.73768767e+01 -3.27662079e+01 -3.68979923e+01 | -3.73768767e+01 -3.27662079e+01 -3.68979923e+01 9 -4.20343244e+00 1.18586934e+01 -1.19646144e+02 | -4.20343244e+00 1.18586934e+01 -1.19646144e+02 10 -1.09109070e+00 1.42697581e+01 -9.70511579e+01 | -1.09109070e+00 1.42697581e+01 -9.70511579e+01 11 8.07772929e+01 2.10645294e+01 7.07288185e+00 | 8.07772929e+01 2.10645294e+01 7.07288185e+00 12 -2.46056999e+01 -1.61107295e+02 8.89408361e+01 | -2.46056999e+01 -1.61107295e+02 8.89408361e+01 13 1.46347732e+02 1.28159075e+01 3.49465921e+01 | 1.46347732e+02 1.28159075e+01 3.49465921e+01 14 -4.87415657e+01 -2.65122204e+01 -3.21981704e+01 | -4.87415657e+01 -2.65122204e+01 -3.21981704e+01 15 -5.74505178e+01 2.53100436e+02 -1.16264470e+00 | -5.74505178e+01 2.53100436e+02 -1.16264470e+00 16 -2.11253546e+02 -1.77150928e+02 -2.50226453e+02 | -2.11253546e+02 -1.77150928e+02 -2.50226453e+02 17 1.89642794e+02 7.31275191e+01 1.33232751e+02 | 1.89642794e+02 7.31275191e+01 1.33232751e+02 18 -2.83416082e+01 2.25701348e+01 -9.55027629e+01 | -2.83416082e+01 2.25701348e+01 -9.55027629e+01 19 -4.96221015e+01 9.34888832e+01 2.50639180e+00 | -4.96221015e+01 9.34888832e+01 2.50639180e+00 20 4.56606062e+01 1.13373896e+02 -1.86462440e+02 | 4.56606062e+01 1.13373896e+02 -1.86462440e+02 21 -8.95762057e+01 7.91920602e+01 -6.89976624e+01 | -8.95762057e+01 7.91920602e+01 -6.89976624e+01 22 -9.56773150e+01 8.73474856e+01 5.32213012e+01 | -9.56773150e+01 8.73474856e+01 5.32213012e+01 23 -6.25605578e+01 8.97484124e+01 -3.72093053e+01 | -6.25605578e+01 8.97484124e+01 -3.72093053e+01 24 -2.14336443e+01 -3.67982483e+01 -1.03095235e+02 | -2.14336443e+01 -3.67982483e+01 -1.03095235e+02 25 -5.76829335e+01 -9.08880922e+01 -3.94388288e+01 | -5.76829335e+01 -9.08880922e+01 -3.94388288e+01 26 1.80068654e+02 6.16880386e+01 -1.45984774e+02 | 1.80068654e+02 6.16880386e+01 -1.45984774e+02 27 2.68753149e+01 2.47864641e+01 7.46489796e-02 | 2.68753149e+01 2.47864641e+01 7.46489796e-02 28 1.12550904e+01 1.80222993e+01 -5.65438854e+01 | 1.12550904e+01 1.80222993e+01 -5.65438854e+01 29 7.29328805e+01 -2.60718807e+01 -3.63933642e+01 | 7.29328805e+01 -2.60718807e+01 -3.63933642e+01 30 -3.81881346e+01 -3.98709004e+01 8.26527361e+01 | -3.81881346e+01 -3.98709004e+01 8.26527361e+01 31 5.31681118e+01 1.74564108e+02 1.05986956e+02 | 5.31681118e+01 1.74564108e+02 1.05986956e+02 32 -3.01511279e+01 -3.27072020e+01 -1.75492118e+01 | -3.01511279e+01 -3.27072020e+01 -1.75492118e+01 33 -9.57852856e+01 7.42671849e+01 -1.23447837e+02 | -9.57852856e+01 7.42671849e+01 -1.23447837e+02 34 3.90428676e+01 -1.25743226e+02 -1.29493499e+01 | 3.90428676e+01 -1.25743226e+02 -1.29493499e+01 35 2.32616143e+02 -5.12157009e+01 -3.28885603e+02 | 2.32616143e+02 -5.12157009e+01 -3.28885603e+02 36 3.67957617e+01 -2.60394158e+02 1.08344601e+02 | 3.67957617e+01 -2.60394158e+02 1.08344601e+02 37 -1.67390569e+02 -1.57431758e+02 2.13543799e+02 | -1.67390569e+02 -1.57431758e+02 2.13543799e+02 38 -1.04172566e+02 -1.25247119e+01 2.00130532e+01 | -1.04172566e+02 -1.25247119e+01 2.00130532e+01 39 -8.74388578e+01 4.26574415e+01 1.21974062e+02 | -8.74388578e+01 4.26574415e+01 1.21974062e+02 40 9.65906915e+01 -1.49921599e+02 1.08583346e+02 | 9.65906915e+01 -1.49921599e+02 1.08583346e+02 41 -2.56348603e+00 -6.04183053e-01 8.07654640e+00 | -2.56348603e+00 -6.04183053e-01 8.07654640e+00 42 6.28711073e+01 -2.33161746e+02 1.28312931e+02 | 6.28711073e+01 -2.33161746e+02 1.28312931e+02 43 8.46975135e+01 -9.46886836e+01 -2.23078234e+01 | 8.46975135e+01 -9.46886836e+01 -2.23078234e+01 44 1.48658753e+00 -1.05320969e+02 -4.04984129e+01 | 1.48658753e+00 -1.05320969e+02 -4.04984129e+01 45 5.68629467e+01 7.03898533e+01 9.92716433e+01 | 5.68629467e+01 7.03898533e+01 9.92716433e+01 46 2.85825496e+02 6.75303235e+01 -1.27513153e+02 | 2.85825496e+02 6.75303235e+01 -1.27513153e+02 47 7.44776471e+01 1.94239111e+01 6.92703015e+01 | 7.44776471e+01 1.94239111e+01 6.92703015e+01 48 -6.07323289e+01 3.47247884e+01 -3.62160711e+00 | -6.07323289e+01 3.47247884e+01 -3.62160711e+00 49 -1.07106512e+02 4.69623239e+01 3.03698110e+01 | -1.07106512e+02 4.69623239e+01 3.03698110e+01 50 4.56658252e+01 7.84020316e+01 5.11540018e+01 | 4.56658252e+01 7.84020316e+01 5.11540018e+01 51 -3.16392119e+01 8.58276709e+01 -3.22948138e+01 | -3.16392119e+01 8.58276709e+01 -3.22948138e+01 52 -1.61712689e+02 8.40032565e+01 4.31963961e+02 | -1.61712689e+02 8.40032565e+01 4.31963961e+02 53 -1.44535153e+01 1.59745754e+00 8.09677875e+01 | -1.44535153e+01 1.59745754e+00 8.09677875e+01 54 -9.07214952e+01 -7.48727649e+01 -1.07797180e+02 | -9.07214952e+01 -7.48727649e+01 -1.07797180e+02 55 6.11938005e+01 1.03476107e+02 1.40249657e+02 | 6.11938005e+01 1.03476107e+02 1.40249657e+02 56 1.85983969e+02 -1.77101419e+01 4.48277513e+01 | 1.85983969e+02 -1.77101419e+01 4.48277513e+01 57 -2.07096860e+02 6.49560297e+01 -6.11551250e+01 | -2.07096860e+02 6.49560297e+01 -6.11551250e+01 58 -6.93621281e+00 3.63624572e+01 -2.60402531e+01 | -6.93621281e+00 3.63624572e+01 -2.60402531e+01 59 3.11918971e+01 6.44141234e+01 2.67415911e+01 | 3.11918971e+01 6.44141234e+01 2.67415911e+01 60 9.08675659e+01 -1.12938266e+02 1.27239993e+01 | 9.08675659e+01 -1.12938266e+02 1.27239993e+01 61 1.11114137e+02 9.21344717e+01 1.48110253e+02 | 1.11114137e+02 9.21344717e+01 1.48110253e+02 62 -1.40835142e+02 -1.05888568e+02 -1.56095119e+02 | -1.40835142e+02 -1.05888568e+02 -1.56095119e+02 63 2.04710504e+02 1.49394927e+02 2.37461422e+02 | 2.04710504e+02 1.49394927e+02 2.37461422e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [15, 24, 53, 22, 7, 8, 9, 4, 5, 6, 49, 13, 55, 11, 36, 0, 40, 33, 52, 51, 47, 43, 3, 32, 1, 45, 41, 46, 63, 50, 59, 44, 23, 17, 48, 61, 14, 39, 60, 37, 16, 26, 58, 21, 31, 25, 27, 20, 34, 10, 29, 19, 18, 2, 62, 12, 57, 56, 42, 30, 38, 35, 54, 28] 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)) = 2066.97722891 V(r_1,...,r_N) = 2066.97722891 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 -2.20054683e+01 -3.17177480e+01 -2.69900582e+01 | -2.20054683e+01 -3.17177480e+01 -2.69900582e+01 1 3.85823064e+01 -5.23112777e+00 -2.16629995e+01 | 3.85823064e+01 -5.23112777e+00 -2.16629995e+01 2 -3.19985285e+00 3.47028714e+00 -4.74200395e+01 | -3.19985285e+00 3.47028714e+00 -4.74200395e+01 3 2.89081039e+01 4.19296533e+00 -1.49965475e+01 | 2.89081039e+01 4.19296533e+00 -1.49965475e+01 4 -2.73282232e+01 -9.01851497e+01 -1.38379705e+02 | -2.73282232e+01 -9.01851497e+01 -1.38379705e+02 5 2.32528984e+01 5.20831583e+01 1.37731376e+02 | 2.32528984e+01 5.20831583e+01 1.37731376e+02 6 -5.82648428e+01 2.27399880e+01 5.15599254e+01 | -5.82648428e+01 2.27399880e+01 5.15599254e+01 7 -3.23881666e+01 -2.73131064e+01 -3.22744090e+01 | -3.23881666e+01 -2.73131064e+01 -3.22744090e+01 8 5.65950241e+00 -2.18092809e+01 -1.80530681e+01 | 5.65950241e+00 -2.18092809e+01 -1.80530681e+01 9 4.67321458e+01 -8.70829108e-03 -8.84177482e+01 | 4.67321458e+01 -8.70829108e-03 -8.84177482e+01 10 1.12971172e+01 -7.22962584e+00 -3.77362185e+01 | 1.12971172e+01 -7.22962584e+00 -3.77362185e+01 11 1.02248411e+02 -3.52905227e+01 -1.50116180e+02 | 1.02248411e+02 -3.52905227e+01 -1.50116180e+02 12 1.92563006e+01 -3.50741342e+01 2.77736827e+00 | 1.92563006e+01 -3.50741342e+01 2.77736827e+00 13 2.08644187e+01 -2.88448028e+01 -7.60687169e+00 | 2.08644187e+01 -2.88448028e+01 -7.60687169e+00 14 -6.71811257e+01 8.14705104e+00 1.03229274e+02 | -6.71811257e+01 8.14705104e+00 1.03229274e+02 15 -8.53709539e+00 4.45857958e+00 1.22676074e+01 | -8.53709539e+00 4.45857958e+00 1.22676074e+01 16 -4.18269223e+01 -3.55855510e+01 -5.71065221e+01 | -4.18269223e+01 -3.55855510e+01 -5.71065221e+01 17 2.79185356e+00 4.06075809e+01 1.00843335e+01 | 2.79185356e+00 4.06075809e+01 1.00843335e+01 18 -2.65647552e+01 -9.51772350e-01 -2.12014831e+01 | -2.65647552e+01 -9.51772350e-01 -2.12014831e+01 19 5.73347100e+00 3.50190314e+01 -2.08850956e+01 | 5.73347100e+00 3.50190314e+01 -2.08850956e+01 20 -1.49607517e+01 -1.21327635e+02 -1.12205467e+02 | -1.49607517e+01 -1.21327635e+02 -1.12205467e+02 21 5.93827377e+01 1.25241989e+02 6.21236132e+01 | 5.93827377e+01 1.25241989e+02 6.21236132e+01 22 -6.31999324e+01 -2.46112652e+01 -5.10248896e+01 | -6.31999324e+01 -2.46112652e+01 -5.10248896e+01 23 3.50585834e+01 6.84160641e+01 4.42709527e+01 | 3.50585834e+01 6.84160641e+01 4.42709527e+01 24 -1.13832481e+01 -1.81370229e+01 -3.85116489e+01 | -1.13832481e+01 -1.81370229e+01 -3.85116489e+01 25 7.48575695e+01 -5.74770366e+01 -1.61598439e+01 | 7.48575695e+01 -5.74770366e+01 -1.61598439e+01 26 -2.03396713e+01 -2.09548473e+01 -3.70764720e+01 | -2.03396713e+01 -2.09548473e+01 -3.70764720e+01 27 3.26407303e+01 3.30344925e+01 2.74772610e+01 | 3.26407303e+01 3.30344925e+01 2.74772610e+01 28 -7.40458130e+01 2.24538005e+01 1.15334389e+02 | -7.40458130e+01 2.24538005e+01 1.15334389e+02 29 3.57828384e+01 2.25918913e+01 2.24892552e+01 | 3.57828384e+01 2.25918913e+01 2.24892552e+01 30 -8.58756500e+01 4.20624955e+01 3.72740426e+01 | -8.58756500e+01 4.20624955e+01 3.72740426e+01 31 -3.90988256e-01 4.69453743e+01 7.17656985e+00 | -3.90988256e-01 4.69453743e+01 7.17656985e+00 32 -3.76109048e+01 -3.93178646e+01 -3.78155685e+01 | -3.76109048e+01 -3.93178646e+01 -3.78155685e+01 33 1.65162636e+01 -1.12545229e+01 -1.63876129e+00 | 1.65162636e+01 -1.12545229e+01 -1.63876129e+00 34 3.38322580e-01 -5.32772142e+01 2.03030800e+01 | 3.38322580e-01 -5.32772142e+01 2.03030800e+01 35 1.75602060e+00 -4.23852776e+01 2.15911698e+01 | 1.75602060e+00 -4.23852776e+01 2.15911698e+01 36 2.50549411e+01 -4.54513675e+01 2.54668037e+01 | 2.50549411e+01 -4.54513675e+01 2.54668037e+01 37 2.50687092e+00 -1.54424793e+01 2.17163189e+01 | 2.50687092e+00 -1.54424793e+01 2.17163189e+01 38 -5.39466175e+01 6.16314170e+01 9.33706446e+00 | -5.39466175e+01 6.16314170e+01 9.33706446e+00 39 -3.96422990e+00 8.17961202e+00 3.33060257e+01 | -3.96422990e+00 8.17961202e+00 3.33060257e+01 40 -3.96839506e+01 -4.56124736e+01 -2.07008321e+01 | -3.96839506e+01 -4.56124736e+01 -2.07008321e+01 41 4.09782907e+01 3.16497587e+01 -2.34463030e+00 | 4.09782907e+01 3.16497587e+01 -2.34463030e+00 42 -2.93173576e-01 1.17140278e+01 4.74444125e+00 | -2.93173576e-01 1.17140278e+01 4.74444125e+00 43 8.56387092e+01 -2.98104238e+01 -3.98352101e+01 | 8.56387092e+01 -2.98104238e+01 -3.98352101e+01 44 6.49406025e+00 -3.06289090e+01 9.03743971e+00 | 6.49406025e+00 -3.06289090e+01 9.03743971e+00 45 1.10135188e+01 1.11424427e+01 1.14031456e+01 | 1.10135188e+01 1.11424427e+01 1.14031456e+01 46 2.03268089e+01 -1.56301167e+01 1.54357118e+01 | 2.03268089e+01 -1.56301167e+01 1.54357118e+01 47 -1.96568835e+02 -9.66827867e+01 1.84414110e+02 | -1.96568835e+02 -9.66827867e+01 1.84414110e+02 48 -5.27595772e+01 2.01038524e+00 4.38047692e+00 | -5.27595772e+01 2.01038524e+00 4.38047692e+00 49 -3.40314516e+01 -7.73713231e+00 2.39424141e+01 | -3.40314516e+01 -7.73713231e+00 2.39424141e+01 50 2.76808687e+01 3.65278277e+01 1.05520320e+01 | 2.76808687e+01 3.65278277e+01 1.05520320e+01 51 -5.99762935e+00 6.54781489e+01 1.04189209e+00 | -5.99762935e+00 6.54781489e+01 1.04189209e+00 52 -6.67416426e+01 2.88981232e+01 4.26382426e+01 | -6.67416426e+01 2.88981232e+01 4.26382426e+01 53 -6.70493438e+01 -1.96573635e+02 1.23233713e+02 | -6.70493438e+01 -1.96573635e+02 1.23233713e+02 54 -7.03263898e+01 -7.12057461e+01 -5.10839378e+01 | -7.03263898e+01 -7.12057461e+01 -5.10839378e+01 55 5.82832195e+01 7.93042939e+01 6.76422616e+01 | 5.82832195e+01 7.93042939e+01 6.76422616e+01 56 5.47880827e+01 2.41792926e+01 -4.30140804e+01 | 5.47880827e+01 2.41792926e+01 -4.30140804e+01 57 -2.50902872e+01 -2.16370422e+01 1.12708986e+01 | -2.50902872e+01 -2.16370422e+01 1.12708986e+01 58 2.28178482e+01 -4.07770079e+01 -2.83540560e+01 | 2.28178482e+01 -4.07770079e+01 -2.83540560e+01 59 4.16975310e+01 7.63079491e+01 4.30719913e+01 | 4.16975310e+01 7.63079491e+01 4.30719913e+01 60 1.32987031e+02 1.19173366e+02 -1.25353718e+02 | 1.32987031e+02 1.19173366e+02 -1.25353718e+02 61 2.45613620e+01 2.09874102e+01 2.46959204e+01 | 2.45613620e+01 2.09874102e+01 2.46959204e+01 62 7.78672105e+01 1.94822267e+02 -7.00932867e+01 | 7.78672105e+01 1.94822267e+02 -7.00932867e+01 63 1.72005924e+01 2.17022651e+01 1.50382270e+01 | 1.72005924e+01 2.17022651e+01 1.50382270e+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 = [23, 26, 9, 31, 21, 19, 53, 27, 36, 2, 16, 18, 62, 14, 13, 47, 10, 28, 11, 5, 45, 4, 55, 0, 48, 52, 1, 7, 17, 44, 61, 3, 42, 39, 41, 60, 8, 57, 56, 33, 54, 34, 32, 58, 29, 20, 49, 15, 24, 46, 63, 59, 25, 6, 40, 22, 38, 37, 43, 51, 35, 30, 12, 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)) = 239.640283274 V(r_1,...,r_N) = 239.640283274 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 -4.55177052e+00 -3.35218695e+00 -2.94180831e+00 | -4.55177052e+00 -3.35218695e+00 -2.94180831e+00 1 2.00386651e+00 1.07040347e+01 -9.94537231e+00 | 2.00386651e+00 1.07040347e+01 -9.94537231e+00 2 -6.44763287e+00 3.12647137e-01 -6.60989248e+00 | -6.44763287e+00 3.12647137e-01 -6.60989248e+00 3 -8.60784749e+00 1.02520093e+01 -1.37920530e+01 | -8.60784749e+00 1.02520093e+01 -1.37920530e+01 4 -5.52402402e-01 -1.08107587e+01 6.96363084e+00 | -5.52402402e-01 -1.08107587e+01 6.96363084e+00 5 1.52199699e+00 4.47977714e-01 5.50017501e-01 | 1.52199699e+00 4.47977714e-01 5.50017501e-01 6 -1.38513292e+00 -1.10425545e+00 2.40792111e-01 | -1.38513292e+00 -1.10425545e+00 2.40792111e-01 7 6.02206014e+00 -2.88347774e+00 -3.88105530e+00 | 6.02206014e+00 -2.88347774e+00 -3.88105530e+00 8 -1.08499600e+01 -6.89535097e+00 -8.52793015e+00 | -1.08499600e+01 -6.89535097e+00 -8.52793015e+00 9 -1.03122802e+01 1.71709369e+01 -4.50879885e-01 | -1.03122802e+01 1.71709369e+01 -4.50879885e-01 10 1.73469895e+00 5.74312471e+00 -5.23078467e+00 | 1.73469895e+00 5.74312471e+00 -5.23078467e+00 11 9.20765836e+00 -9.01256860e+00 -3.71706997e+00 | 9.20765836e+00 -9.01256860e+00 -3.71706997e+00 12 1.74800233e+01 -1.75196849e+01 1.27487524e+01 | 1.74800233e+01 -1.75196849e+01 1.27487524e+01 13 8.97694574e+00 -8.24128386e+00 -1.26047167e+01 | 8.97694574e+00 -8.24128386e+00 -1.26047167e+01 14 1.20625946e+01 -1.42368850e+01 2.34407975e+01 | 1.20625946e+01 -1.42368850e+01 2.34407975e+01 15 -7.03287423e+00 -4.65840240e+00 5.01503685e+00 | -7.03287423e+00 -4.65840240e+00 5.01503685e+00 16 -8.47169479e-01 1.09424787e-01 -1.09029080e+00 | -8.47169479e-01 1.09424787e-01 -1.09029080e+00 17 -7.87792420e+00 -7.33137212e-01 -2.67761748e+00 | -7.87792420e+00 -7.33137212e-01 -2.67761748e+00 18 3.48685225e+00 3.46790098e+00 -5.49471853e+00 | 3.48685225e+00 3.46790098e+00 -5.49471853e+00 19 -3.88269639e+00 8.65816644e+00 -3.72597500e+00 | -3.88269639e+00 8.65816644e+00 -3.72597500e+00 20 5.14464751e+00 -5.78673617e+00 2.90587626e+00 | 5.14464751e+00 -5.78673617e+00 2.90587626e+00 21 -3.85356766e+00 -4.19747661e+00 3.47710495e+00 | -3.85356766e+00 -4.19747661e+00 3.47710495e+00 22 -7.15926245e+00 -4.00914457e-01 -3.27067370e-01 | -7.15926245e+00 -4.00914457e-01 -3.27067370e-01 23 -4.86926119e+00 7.01873963e+00 -8.22500107e+00 | -4.86926119e+00 7.01873963e+00 -8.22500107e+00 24 -2.69837744e+00 2.08614146e+00 -5.97599130e+00 | -2.69837744e+00 2.08614146e+00 -5.97599130e+00 25 -1.79066336e+01 1.92914827e+01 -9.37859511e+00 | -1.79066336e+01 1.92914827e+01 -9.37859511e+00 26 2.42999575e+00 5.36349803e+00 -1.06127323e+01 | 2.42999575e+00 5.36349803e+00 -1.06127323e+01 27 1.54389482e+00 1.45393096e+00 1.75122890e+00 | 1.54389482e+00 1.45393096e+00 1.75122890e+00 28 1.16375659e+01 -1.91214107e+01 6.09007804e+00 | 1.16375659e+01 -1.91214107e+01 6.09007804e+00 29 8.83140708e+00 6.45054592e+00 8.25961862e+00 | 8.83140708e+00 6.45054592e+00 8.25961862e+00 30 6.41141412e+00 -2.72942371e+00 -2.69054363e+00 | 6.41141412e+00 -2.72942371e+00 -2.69054363e+00 31 -3.28717560e+00 1.03477294e+01 -5.36361271e+00 | -3.28717560e+00 1.03477294e+01 -5.36361271e+00 32 -9.09613922e+00 -7.38079284e+00 -1.06917913e+01 | -9.09613922e+00 -7.38079284e+00 -1.06917913e+01 33 4.76996665e+00 7.63623039e+00 3.25259165e+00 | 4.76996665e+00 7.63623039e+00 3.25259165e+00 34 -5.35298903e-01 -1.78959182e+01 -1.77683257e+01 | -5.35298903e-01 -1.78959182e+01 -1.77683257e+01 35 1.36936176e+01 -1.68405417e+01 -6.67840677e+00 | 1.36936176e+01 -1.68405417e+01 -6.67840677e+00 36 3.45188510e+00 -7.08470605e+00 2.54579923e+00 | 3.45188510e+00 -7.08470605e+00 2.54579923e+00 37 -8.51628723e+00 -2.34874523e+00 1.60706026e+01 | -8.51628723e+00 -2.34874523e+00 1.60706026e+01 38 -3.55751994e+00 3.21036596e+00 3.25639401e+00 | -3.55751994e+00 3.21036596e+00 3.25639401e+00 39 -7.36209643e+00 -1.98760445e+00 1.09631886e+01 | -7.36209643e+00 -1.98760445e+00 1.09631886e+01 40 -2.49650107e+01 -2.17948714e+01 -4.25210834e+01 | -2.49650107e+01 -2.17948714e+01 -4.25210834e+01 41 1.85880315e+01 2.55161738e+01 3.27568327e+01 | 1.85880315e+01 2.55161738e+01 3.27568327e+01 42 -1.02631673e+01 -9.76295208e+00 8.96630184e+00 | -1.02631673e+01 -9.76295208e+00 8.96630184e+00 43 4.97880505e+00 1.73041353e+01 3.13640993e+00 | 4.97880505e+00 1.73041353e+01 3.13640993e+00 44 1.13279410e+01 -7.07546135e+00 9.14255078e+00 | 1.13279410e+01 -7.07546135e+00 9.14255078e+00 45 2.99124477e-01 1.12293618e+00 3.59992734e-01 | 2.99124477e-01 1.12293618e+00 3.59992734e-01 46 9.35160243e+00 3.47191611e+00 -1.00629040e+01 | 9.35160243e+00 3.47191611e+00 -1.00629040e+01 47 2.01797063e+00 1.99351375e+00 1.40459985e+00 | 2.01797063e+00 1.99351375e+00 1.40459985e+00 48 -1.30591917e+01 7.47816674e+00 1.76675740e+00 | -1.30591917e+01 7.47816674e+00 1.76675740e+00 49 -8.48549007e+00 8.20012382e+00 -5.25140110e+00 | -8.48549007e+00 8.20012382e+00 -5.25140110e+00 50 -1.89819805e+01 -3.41894421e+01 -2.38605496e+01 | -1.89819805e+01 -3.41894421e+01 -2.38605496e+01 51 2.23516040e+01 3.90075337e+01 3.65356589e+01 | 2.23516040e+01 3.90075337e+01 3.65356589e+01 52 -5.99132471e+00 1.49912169e+01 2.79140283e+01 | -5.99132471e+00 1.49912169e+01 2.79140283e+01 53 -4.47455503e+00 -4.45869415e+00 9.12332564e+00 | -4.47455503e+00 -4.45869415e+00 9.12332564e+00 54 -1.05658443e+01 -1.25475918e+01 -8.99317971e+00 | -1.05658443e+01 -1.25475918e+01 -8.99317971e+00 55 1.02491924e+01 1.32436899e+01 9.42029709e+00 | 1.02491924e+01 1.32436899e+01 9.42029709e+00 56 1.20771299e+01 1.35955691e+00 -6.08262177e+00 | 1.20771299e+01 1.35955691e+00 -6.08262177e+00 57 3.13202056e+00 -1.23031566e+00 6.06205195e-01 | 3.13202056e+00 -1.23031566e+00 6.06205195e-01 58 3.28592518e+00 -8.10789824e+00 4.49749877e+00 | 3.28592518e+00 -8.10789824e+00 4.49749877e+00 59 4.31954312e+00 2.84868234e+00 2.02109548e+00 | 4.31954312e+00 2.84868234e+00 2.02109548e+00 60 -2.58007604e+00 -4.92957165e+00 -1.92846223e+00 | -2.58007604e+00 -4.92957165e+00 -1.92846223e+00 61 4.23360770e+00 6.59886263e+00 6.25954175e+00 | 4.23360770e+00 6.59886263e+00 6.25954175e+00 62 6.96241509e-01 2.39201380e+00 -5.65060890e+00 | 6.96241509e-01 2.39201380e+00 -5.65060890e+00 63 3.23611973e+00 4.06565143e+00 1.31043594e+00 | 3.23611973e+00 4.06565143e+00 1.31043594e+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 = [54, 28, 42, 4, 3, 25, 16, 17, 37, 57, 13, 49, 21, 10, 46, 43, 6, 7, 36, 20, 19, 12, 38, 59, 31, 5, 53, 60, 1, 40, 32, 24, 30, 44, 55, 51, 18, 8, 22, 56, 29, 45, 2, 15, 33, 41, 14, 50, 62, 11, 47, 35, 61, 26, 0, 34, 39, 9, 63, 23, 27, 52, 48, 58] 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)) = 621.80095851 V(r_1,...,r_N) = 621.80095851 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 -6.87478033e+00 -1.28607285e+01 -1.08395869e+01 | -6.87478033e+00 -1.28607285e+01 -1.08395869e+01 1 3.06025779e+01 -2.76818619e+00 -5.58771011e+01 | 3.06025779e+01 -2.76818619e+00 -5.58771011e+01 2 -3.95637225e-01 -4.73468046e+00 -9.13702779e+00 | -3.95637225e-01 -4.73468046e+00 -9.13702779e+00 3 4.96874133e-01 4.12551556e+00 -2.64247718e+00 | 4.96874133e-01 4.12551556e+00 -2.64247718e+00 4 -2.63455413e+01 -3.03793212e+01 -2.87137825e+01 | -2.63455413e+01 -3.03793212e+01 -2.87137825e+01 5 3.71978246e+01 -2.70730533e+00 1.52759909e+01 | 3.71978246e+01 -2.70730533e+00 1.52759909e+01 6 -4.27380080e+01 1.09803222e+01 5.45249542e+01 | -4.27380080e+01 1.09803222e+01 5.45249542e+01 7 -3.26645027e+00 -2.95814878e+01 5.64409533e-01 | -3.26645027e+00 -2.95814878e+01 5.64409533e-01 8 -2.65970180e+00 -1.12281834e+01 -1.50540862e+01 | -2.65970180e+00 -1.12281834e+01 -1.50540862e+01 9 1.06750636e+02 -9.80435425e+01 -6.46832651e+01 | 1.06750636e+02 -9.80435425e+01 -6.46832651e+01 10 5.09978399e+00 -2.02170443e+01 -1.68329893e+01 | 5.09978399e+00 -2.02170443e+01 -1.68329893e+01 11 -1.35005738e-01 1.96664904e+01 9.94011327e+00 | -1.35005738e-01 1.96664904e+01 9.94011327e+00 12 1.67910661e+00 -8.80241747e+00 1.36841793e+00 | 1.67910661e+00 -8.80241747e+00 1.36841793e+00 13 4.88822114e+00 7.89559098e-02 2.15038034e+00 | 4.88822114e+00 7.89559098e-02 2.15038034e+00 14 -1.06237927e+02 1.07973991e+02 7.00078294e+01 | -1.06237927e+02 1.07973991e+02 7.00078294e+01 15 1.16717697e+00 1.03589565e+01 -5.83808775e+01 | 1.16717697e+00 1.03589565e+01 -5.83808775e+01 16 -2.36229050e+00 -1.18234808e+00 -2.05512273e+00 | -2.36229050e+00 -1.18234808e+00 -2.05512273e+00 17 -1.00522641e+00 -2.82134867e+00 3.30000662e+00 | -1.00522641e+00 -2.82134867e+00 3.30000662e+00 18 -1.59480273e+01 -4.63801081e+00 -1.91324380e+01 | -1.59480273e+01 -4.63801081e+00 -1.91324380e+01 19 1.45067344e+01 1.47985135e+01 8.40506820e+00 | 1.45067344e+01 1.47985135e+01 8.40506820e+00 20 1.95667094e+01 1.80602561e+01 -1.22296108e+01 | 1.95667094e+01 1.80602561e+01 -1.22296108e+01 21 -2.54411068e+00 -1.55105019e+00 -2.49281062e+00 | -2.54411068e+00 -1.55105019e+00 -2.49281062e+00 22 -2.41865487e+01 -1.35054882e+01 6.20584205e+00 | -2.41865487e+01 -1.35054882e+01 6.20584205e+00 23 2.13963530e+01 1.61468488e+01 -6.07536236e+00 | 2.13963530e+01 1.61468488e+01 -6.07536236e+00 24 -4.57982569e+00 -4.45773448e+00 -7.69052039e+00 | -4.57982569e+00 -4.45773448e+00 -7.69052039e+00 25 4.84140995e+00 9.09786257e-02 2.40746055e+00 | 4.84140995e+00 9.09786257e-02 2.40746055e+00 26 5.22689367e+00 -3.14090345e+01 -3.56685701e+01 | 5.22689367e+00 -3.14090345e+01 -3.56685701e+01 27 -1.80758042e-01 3.68499725e+01 3.29663843e+01 | -1.80758042e-01 3.68499725e+01 3.29663843e+01 28 -1.00508700e+01 -4.60707730e+01 -1.66540765e+01 | -1.00508700e+01 -4.60707730e+01 -1.66540765e+01 29 2.05597020e+01 4.81985984e+01 1.57616184e+01 | 2.05597020e+01 4.81985984e+01 1.57616184e+01 30 -2.37605475e+00 -7.64350919e+00 -5.56295310e+00 | -2.37605475e+00 -7.64350919e+00 -5.56295310e+00 31 -1.14698457e+01 2.87576378e+01 -4.71492077e+00 | -1.14698457e+01 2.87576378e+01 -4.71492077e+00 32 -6.77428619e+00 -4.91089580e+00 -8.09235132e+00 | -6.77428619e+00 -4.91089580e+00 -8.09235132e+00 33 2.42168824e+00 3.47148453e+00 -9.18291601e+00 | 2.42168824e+00 3.47148453e+00 -9.18291601e+00 34 2.09045082e+00 5.88551435e+00 2.63568834e+01 | 2.09045082e+00 5.88551435e+00 2.63568834e+01 35 1.05413079e+02 -3.43767051e+01 -1.95337692e+01 | 1.05413079e+02 -3.43767051e+01 -1.95337692e+01 36 -9.07510371e+00 -1.39252841e+01 1.47006568e+01 | -9.07510371e+00 -1.39252841e+01 1.47006568e+01 37 1.64810286e+01 8.76737271e+00 1.88277808e+00 | 1.64810286e+01 8.76737271e+00 1.88277808e+00 38 -1.33939639e+01 -3.90244551e+00 -1.04747360e+01 | -1.33939639e+01 -3.90244551e+00 -1.04747360e+01 39 7.53025422e+00 9.11552488e+00 1.44092225e+01 | 7.53025422e+00 9.11552488e+00 1.44092225e+01 40 -3.59135579e+01 -1.52584134e+01 -2.15458127e+01 | -3.59135579e+01 -1.52584134e+01 -2.15458127e+01 41 3.38825671e+01 2.75202259e+00 1.31874858e+01 | 3.38825671e+01 2.75202259e+00 1.31874858e+01 42 3.03825914e+01 -2.59328990e+01 3.40802286e+01 | 3.03825914e+01 -2.59328990e+01 3.40802286e+01 43 1.41783607e+01 3.41718825e+00 7.23776372e+00 | 1.41783607e+01 3.41718825e+00 7.23776372e+00 44 -7.31623932e+00 -1.39516236e+01 9.49730128e-01 | -7.31623932e+00 -1.39516236e+01 9.49730128e-01 45 1.30570345e+01 1.09453553e+01 7.19092345e+00 | 1.30570345e+01 1.09453553e+01 7.19092345e+00 46 -6.87992581e+00 5.36144404e+00 1.29536459e+01 | -6.87992581e+00 5.36144404e+00 1.29536459e+01 47 -9.03924503e+00 -8.24001579e+00 7.76405214e+00 | -9.03924503e+00 -8.24001579e+00 7.76405214e+00 48 -3.23953757e+01 3.40879503e+01 1.53968095e+01 | -3.23953757e+01 3.40879503e+01 1.53968095e+01 49 -8.40454583e-01 -2.74213009e+00 -8.05827536e+00 | -8.40454583e-01 -2.74213009e+00 -8.05827536e+00 50 -1.04636878e+01 -6.13973854e-02 -9.55315027e-01 | -1.04636878e+01 -6.13973854e-02 -9.55315027e-01 51 -9.29592323e+00 2.04890985e+01 -4.79974438e+00 | -9.29592323e+00 2.04890985e+01 -4.79974438e+00 52 -9.70965748e+01 2.47457675e+01 2.05758278e+01 | -9.70965748e+01 2.47457675e+01 2.05758278e+01 53 3.07319116e-01 2.14940278e+00 6.74113664e+00 | 3.07319116e-01 2.14940278e+00 6.74113664e+00 54 -1.40181381e+01 8.35154139e+00 9.28861717e+00 | -1.40181381e+01 8.35154139e+00 9.28861717e+00 55 3.87308205e+00 3.24871959e+00 2.56477892e+00 | 3.87308205e+00 3.24871959e+00 2.56477892e+00 56 -3.35654568e+01 1.59984250e+01 1.19521746e+01 | -3.35654568e+01 1.59984250e+01 1.19521746e+01 57 2.58649392e+00 -2.37429998e+01 -8.44233878e-02 | 2.58649392e+00 -2.37429998e+01 -8.44233878e-02 58 1.97612993e+01 -9.91758787e+00 -2.09532138e+00 | 1.97612993e+01 -9.91758787e+00 -2.09532138e+00 59 7.03410115e+00 6.53969708e+00 6.10994904e+00 | 7.03410115e+00 6.53969708e+00 6.10994904e+00 60 -2.39898803e+00 -2.39318080e+01 -2.14503965e+01 | -2.39898803e+00 -2.39318080e+01 -2.14503965e+01 61 1.35194870e+01 3.26254122e+01 1.93039615e+01 | 1.35194870e+01 3.26254122e+01 1.93039615e+01 62 1.09699696e+00 -1.05662375e+01 8.14074056e-01 | 1.09699696e+00 -1.05662375e+01 8.14074056e-01 63 4.22769268e+00 1.20236793e+01 2.43714647e+01 | 4.22769268e+00 1.20236793e+01 2.43714647e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [15, 9, 51, 54, 14, 11, 17, 8, 7, 1, 26, 5, 40, 55, 4, 0, 59, 6, 19, 18, 32, 35, 45, 58, 46, 44, 10, 37, 56, 30, 29, 50, 20, 52, 36, 21, 34, 27, 41, 62, 12, 38, 53, 63, 25, 22, 24, 48, 47, 61, 31, 2, 33, 42, 3, 13, 28, 60, 23, 16, 57, 49, 39, 43] 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)) = 3794.00336013 V(r_1,...,r_N) = 3794.00336013 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 -6.25420520e+01 -4.30894140e+01 -3.46326079e+01 | -6.25420520e+01 -4.30894140e+01 -3.46326079e+01 1 -8.77455884e+00 1.08478111e+02 -1.17046423e+02 | -8.77455884e+00 1.08478111e+02 -1.17046423e+02 2 -1.61730733e+00 2.36157503e+01 -6.05983159e+01 | -1.61730733e+00 2.36157503e+01 -6.05983159e+01 3 2.25674004e+00 5.87431511e+01 -9.41161053e+01 | 2.25674004e+00 5.87431511e+01 -9.41161053e+01 4 2.68312985e+00 -1.39977824e+02 9.79412587e+01 | 2.68312985e+00 -1.39977824e+02 9.79412587e+01 5 4.55542906e+01 -4.61287049e+01 -6.88101839e+00 | 4.55542906e+01 -4.61287049e+01 -6.88101839e+00 6 -5.67337924e+01 -8.89767622e+00 -2.61650349e+01 | -5.67337924e+01 -8.89767622e+00 -2.61650349e+01 7 -5.12213953e+01 5.16849830e+01 -6.50749644e+01 | -5.12213953e+01 5.16849830e+01 -6.50749644e+01 8 1.20627493e+01 -4.85570157e+01 -1.71618735e+01 | 1.20627493e+01 -4.85570157e+01 -1.71618735e+01 9 1.10512605e+02 -4.85708582e+01 -5.13554141e+01 | 1.10512605e+02 -4.85708582e+01 -5.13554141e+01 10 5.00256585e+00 -1.75553156e+01 -5.72483132e+01 | 5.00256585e+00 -1.75553156e+01 -5.72483132e+01 11 1.09001845e+02 -4.74403325e+01 -5.27662068e+01 | 1.09001845e+02 -4.74403325e+01 -5.27662068e+01 12 1.01992768e+01 -5.16729809e+01 -1.02845419e+01 | 1.01992768e+01 -5.16729809e+01 -1.02845419e+01 13 5.90206380e+01 -1.66507019e+00 -3.13754487e+01 | 5.90206380e+01 -1.66507019e+00 -3.13754487e+01 14 -5.70581173e+01 -1.08035882e+01 8.49005091e+01 | -5.70581173e+01 -1.08035882e+01 8.49005091e+01 15 2.31931649e+02 -1.22303782e+02 -3.17178626e+02 | 2.31931649e+02 -1.22303782e+02 -3.17178626e+02 16 -4.65916974e+01 -4.95926285e+01 -7.96690713e+01 | -4.65916974e+01 -4.95926285e+01 -7.96690713e+01 17 -3.30970130e+01 1.21611664e+02 2.43096107e+00 | -3.30970130e+01 1.21611664e+02 2.43096107e+00 18 -5.11398748e+01 -1.21379942e+02 -5.42922507e+01 | -5.11398748e+01 -1.21379942e+02 -5.42922507e+01 19 6.05138053e+01 1.49559209e+02 2.65868916e+01 | 6.05138053e+01 1.49559209e+02 2.65868916e+01 20 -2.80367417e+01 -4.07546048e+01 6.27237615e+01 | -2.80367417e+01 -4.07546048e+01 6.27237615e+01 21 -2.12168910e+01 4.28888575e+01 -4.83567797e+00 | -2.12168910e+01 4.28888575e+01 -4.83567797e+00 22 -1.08146757e+02 -1.14820883e+01 -1.07255846e+02 | -1.08146757e+02 -1.14820883e+01 -1.07255846e+02 23 1.81285231e+01 7.77587259e+01 3.94815331e+01 | 1.81285231e+01 7.77587259e+01 3.94815331e+01 24 -2.01221114e+01 -1.90356267e+01 -7.81830595e+01 | -2.01221114e+01 -1.90356267e+01 -7.81830595e+01 25 1.36112600e+01 3.37202087e+00 -3.15360700e+01 | 1.36112600e+01 3.37202087e+00 -3.15360700e+01 26 7.93567666e+00 -3.33464650e+01 -8.00106800e+01 | 7.93567666e+00 -3.33464650e+01 -8.00106800e+01 27 2.60642873e+01 6.95427715e+01 3.84524837e+01 | 2.60642873e+01 6.95427715e+01 3.84524837e+01 28 -4.09022882e+01 -6.90104055e+01 1.13836729e+01 | -4.09022882e+01 -6.90104055e+01 1.13836729e+01 29 1.11052330e+02 6.76047086e+01 6.56008972e+01 | 1.11052330e+02 6.76047086e+01 6.56008972e+01 30 -1.16196784e+02 8.42962354e+01 1.18444332e+01 | -1.16196784e+02 8.42962354e+01 1.18444332e+01 31 -1.25086751e+02 2.92484590e+02 -1.32519821e+02 | -1.25086751e+02 2.92484590e+02 -1.32519821e+02 32 -6.14750195e+01 -4.97347078e+01 4.16813591e+00 | -6.14750195e+01 -4.97347078e+01 4.16813591e+00 33 -1.89087448e+02 -9.68840856e+01 1.59701112e+02 | -1.89087448e+02 -9.68840856e+01 1.59701112e+02 34 2.11945958e+02 2.40201411e+01 -7.17226771e+01 | 2.11945958e+02 2.40201411e+01 -7.17226771e+01 35 3.19040357e+00 3.75466878e+01 2.96671293e+00 | 3.19040357e+00 3.75466878e+01 2.96671293e+00 36 -1.51512833e-01 -5.30723843e+01 2.22119078e+01 | -1.51512833e-01 -5.30723843e+01 2.22119078e+01 37 -3.69055236e+01 -5.51874519e+01 1.33271116e+02 | -3.69055236e+01 -5.51874519e+01 1.33271116e+02 38 -1.95283929e+01 -1.54686345e+01 2.34365148e+00 | -1.95283929e+01 -1.54686345e+01 2.34365148e+00 39 -3.58064439e+01 -1.84227501e+01 5.24633512e+01 | -3.58064439e+01 -1.84227501e+01 5.24633512e+01 40 -2.16801031e+01 -5.81670248e+01 -1.03376587e+01 | -2.16801031e+01 -5.81670248e+01 -1.03376587e+01 41 -1.08070736e+02 -7.73512685e+01 1.73387372e+02 | -1.08070736e+02 -7.73512685e+01 1.73387372e+02 42 3.69182532e+01 2.95987129e+01 -2.02291134e+02 | 3.69182532e+01 2.95987129e+01 -2.02291134e+02 43 1.22643292e+02 9.54933495e+01 4.39477244e+01 | 1.22643292e+02 9.54933495e+01 4.39477244e+01 44 2.32732048e+01 -1.06866713e+02 7.75516322e+00 | 2.32732048e+01 -1.06866713e+02 7.75516322e+00 45 4.07319098e+01 2.26977820e+01 4.87290376e+01 | 4.07319098e+01 2.26977820e+01 4.87290376e+01 46 3.30267574e+01 1.39444988e+00 -3.65240566e+01 | 3.30267574e+01 1.39444988e+00 -3.65240566e+01 47 -1.44844952e+02 -1.67121701e+02 2.13749145e+02 | -1.44844952e+02 -1.67121701e+02 2.13749145e+02 48 -4.53702633e+01 2.46135055e+01 1.76025078e+01 | -4.53702633e+01 2.46135055e+01 1.76025078e+01 49 3.06284592e+01 -1.71113454e+02 -1.26388109e+02 | 3.06284592e+01 -1.71113454e+02 -1.26388109e+02 50 5.40707055e+01 -4.23925330e+01 7.15037809e+00 | 5.40707055e+01 -4.23925330e+01 7.15037809e+00 51 1.67518786e+01 8.66258345e+01 7.26424636e+00 | 1.67518786e+01 8.66258345e+01 7.26424636e+00 52 -1.56905824e+02 -9.52197629e+01 -2.39375954e+02 | -1.56905824e+02 -9.52197629e+01 -2.39375954e+02 53 4.05085883e+01 5.42235553e+01 3.48550630e+02 | 4.05085883e+01 5.42235553e+01 3.48550630e+02 54 -1.25205180e+02 1.18360842e+02 9.05380695e+01 | -1.25205180e+02 1.18360842e+02 9.05380695e+01 55 3.18215202e+01 6.74870142e+01 5.90076544e+01 | 3.18215202e+01 6.74870142e+01 5.90076544e+01 56 -2.22168751e+02 7.68320627e+01 2.95233792e+02 | -2.22168751e+02 7.68320627e+01 2.95233792e+02 57 -5.30156670e+01 -6.13362503e+01 5.30339951e+01 | -5.30156670e+01 -6.13362503e+01 5.30339951e+01 58 1.72029853e+02 -1.47292122e+02 9.57277810e+01 | 1.72029853e+02 -1.47292122e+02 9.57277810e+01 59 6.08612267e+01 5.16855819e+01 3.72535849e+01 | 6.08612267e+01 5.16855819e+01 3.72535849e+01 60 1.53776632e+02 1.51139199e+02 -1.25236013e+02 | 1.53776632e+02 1.51139199e+02 -1.25236013e+02 61 5.30576228e+01 3.32650090e+01 2.00343827e+01 | 5.30576228e+01 3.32650090e+01 2.00343827e+01 62 1.33611579e+02 1.03294628e+02 -3.08944189e+01 | 1.33611579e+02 1.03294628e+02 -3.08944189e+01 63 4.32073236e+00 1.69760338e+01 1.55195399e+01 | 4.32073236e+00 1.69760338e+01 1.55195399e+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 = [42, 58, 20, 17, 8, 16, 54, 12, 4, 24, 13, 50, 7, 10, 29, 35, 5, 3, 51, 46, 2, 59, 63, 25, 9, 23, 45, 55, 43, 14, 57, 31, 32, 61, 38, 15, 48, 37, 34, 41, 56, 39, 0, 28, 44, 26, 19, 62, 36, 49, 11, 18, 52, 53, 6, 27, 40, 30, 1, 21, 60, 33, 47, 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)) = 22826136.643 V(r_1,...,r_N) = 22826136.643 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 -7.20300393e+01 -4.01184510e+01 -5.80637112e+01 | -7.20300393e+01 -4.01184510e+01 -5.80637112e+01 1 6.75410231e-01 7.41903929e+00 2.67209654e+01 | 6.75410231e-01 7.41903929e+00 2.67209654e+01 2 4.37216215e+01 5.86819143e+01 -6.83291650e+01 | 4.37216215e+01 5.86819143e+01 -6.83291650e+01 3 1.38151267e+01 -2.93025045e+01 -2.34006031e+02 | 1.38151267e+01 -2.93025045e+01 -2.34006031e+02 4 -1.58358612e+02 -2.17753804e+02 -7.53552972e+01 | -1.58358612e+02 -2.17753804e+02 -7.53552972e+01 5 1.98716939e+02 -2.74207602e+02 -2.39112156e+02 | 1.98716939e+02 -2.74207602e+02 -2.39112156e+02 6 -5.38350322e+01 -7.51837815e+01 6.64610534e+01 | -5.38350322e+01 -7.51837815e+01 6.64610534e+01 7 2.08962989e+01 1.76561427e+01 2.06584657e+01 | 2.08962989e+01 1.76561427e+01 2.06584657e+01 8 -8.13198176e+00 -1.25696938e+01 -1.37811934e+01 | -8.13198176e+00 -1.25696938e+01 -1.37811934e+01 9 -3.01807271e+00 6.49125241e+00 -6.10702768e-01 | -3.01807271e+00 6.49125241e+00 -6.10702768e-01 10 -2.83890855e+02 -3.66864373e+02 -1.54441504e+01 | -2.83890855e+02 -3.66864373e+02 -1.54441504e+01 11 3.02718175e+02 3.71208253e+02 1.88805550e+00 | 3.02718175e+02 3.71208253e+02 1.88805550e+00 12 2.75186572e+03 -3.39359002e+05 -1.89004698e+04 | 2.75186572e+03 -3.39359002e+05 -1.89004698e+04 13 -2.73721868e+03 3.39353610e+05 1.89086321e+04 | -2.73721868e+03 3.39353610e+05 1.89086321e+04 14 5.27210978e+02 -1.48481747e+02 -5.94727633e+02 | 5.27210978e+02 -1.48481747e+02 -5.94727633e+02 15 -4.56531453e+01 -3.57472103e+01 6.52984073e+01 | -4.56531453e+01 -3.57472103e+01 6.52984073e+01 16 -1.06123959e+01 8.41542830e+01 -9.15237335e+01 | -1.06123959e+01 8.41542830e+01 -9.15237335e+01 17 -5.14077576e+01 2.08677540e+01 -7.68038321e-01 | -5.14077576e+01 2.08677540e+01 -7.68038321e-01 18 2.15359187e+01 7.18772461e+00 -3.36689128e+01 | 2.15359187e+01 7.18772461e+00 -3.36689128e+01 19 -8.55919715e+00 1.56823077e+01 -4.38034322e+00 | -8.55919715e+00 1.56823077e+01 -4.38034322e+00 20 -9.21315986e+07 -9.80253489e+07 -1.36944728e+08 | -9.21315986e+07 -9.80253489e+07 -1.36944728e+08 21 9.21314929e+07 9.80260709e+07 1.36944306e+08 | 9.21314929e+07 9.80260709e+07 1.36944306e+08 22 -2.97349266e+00 -3.45614692e+00 -1.18242439e+00 | -2.97349266e+00 -3.45614692e+00 -1.18242439e+00 23 -1.70869928e+01 3.29411782e+01 -1.62957089e+01 | -1.70869928e+01 3.29411782e+01 -1.62957089e+01 24 -1.49692349e+04 -8.36755082e+03 -7.90823624e+03 | -1.49692349e+04 -8.36755082e+03 -7.90823624e+03 25 1.61593095e+04 6.15580782e+03 7.46480930e+03 | 1.61593095e+04 6.15580782e+03 7.46480930e+03 26 7.60442851e+01 1.19125853e+01 -6.76837855e+01 | 7.60442851e+01 1.19125853e+01 -6.76837855e+01 27 4.33779746e+00 3.89471593e+00 1.99268350e+00 | 4.33779746e+00 3.89471593e+00 1.99268350e+00 28 1.07710646e+02 -4.10852270e+01 -8.24908623e+00 | 1.07710646e+02 -4.10852270e+01 -8.24908623e+00 29 3.20247249e+01 -4.70959101e+01 -5.74069105e+01 | 3.20247249e+01 -4.70959101e+01 -5.74069105e+01 30 -1.28451642e+03 2.28444324e+03 4.22345753e+02 | -1.28451642e+03 2.28444324e+03 4.22345753e+02 31 -9.73259893e+00 4.61444571e+00 -2.31627107e+00 | -9.73259893e+00 4.61444571e+00 -2.31627107e+00 32 -5.37077488e+02 -1.59261501e+03 -2.63828551e+03 | -5.37077488e+02 -1.59261501e+03 -2.63828551e+03 33 -2.77141590e+03 7.26846613e+03 -2.67747335e+03 | -2.77141590e+03 7.26846613e+03 -2.67747335e+03 34 -5.11859416e+02 -2.43110554e+02 1.27399834e+03 | -5.11859416e+02 -2.43110554e+02 1.27399834e+03 35 4.95387869e+01 7.56238453e+00 1.41589060e+02 | 4.95387869e+01 7.56238453e+00 1.41589060e+02 36 3.03187259e+04 -3.34111738e+04 3.79142133e+03 | 3.03187259e+04 -3.34111738e+04 3.79142133e+03 37 -8.36652665e-01 -2.47520352e+00 1.97668872e+00 | -8.36652665e-01 -2.47520352e+00 1.97668872e+00 38 -2.72397523e+04 2.70609821e+04 1.21018745e+03 | -2.72397523e+04 2.70609821e+04 1.21018745e+03 39 1.74722122e+02 6.51615167e+02 4.02453174e+02 | 1.74722122e+02 6.51615167e+02 4.02453174e+02 40 8.10328701e+01 -6.57929418e+00 1.90537315e+02 | 8.10328701e+01 -6.57929418e+00 1.90537315e+02 41 -4.96791163e+03 1.49942592e+04 -1.25154226e+04 | -4.96791163e+03 1.49942592e+04 -1.25154226e+04 42 1.11014596e+06 -6.36963067e+06 -3.02105149e+06 | 1.11014596e+06 -6.36963067e+06 -3.02105149e+06 43 -1.11002835e+06 6.36969639e+06 3.02093055e+06 | -1.11002835e+06 6.36969639e+06 3.02093055e+06 44 4.87966698e+03 -1.51295119e+04 1.25222804e+04 | 4.87966698e+03 -1.51295119e+04 1.25222804e+04 45 6.71263783e+00 6.36126787e+00 1.27692686e+01 | 6.71263783e+00 6.36126787e+00 1.27692686e+01 46 -5.58762518e+03 -9.30307674e+03 -7.37658143e+03 | -5.58762518e+03 -9.30307674e+03 -7.37658143e+03 47 5.56425842e+03 9.29897264e+03 7.39967254e+03 | 5.56425842e+03 9.29897264e+03 7.39967254e+03 48 -4.96347779e+00 9.37706097e+00 2.68804294e+00 | -4.96347779e+00 9.37706097e+00 2.68804294e+00 49 5.96367474e+07 -5.07399071e+07 1.36623426e+07 | 5.96367474e+07 -5.07399071e+07 1.36623426e+07 50 2.98810703e+00 3.17719496e+01 4.12219968e+01 | 2.98810703e+00 3.17719496e+01 4.12219968e+01 51 -5.90349890e+03 8.25267248e+03 -6.06587147e+03 | -5.90349890e+03 8.25267248e+03 -6.06587147e+03 52 -2.60018618e+01 -8.96813202e+00 -5.83696206e+01 | -2.60018618e+01 -8.96813202e+00 -5.83696206e+01 53 -5.60708234e+02 -1.02525747e+03 5.22755985e+02 | -5.60708234e+02 -1.02525747e+03 5.22755985e+02 54 -5.96367834e+07 5.07399330e+07 -1.36623466e+07 | -5.96367834e+07 5.07399330e+07 -1.36623466e+07 55 6.19966654e-03 1.62399179e+00 3.01342464e+00 | 6.19966654e-03 1.62399179e+00 3.01342464e+00 56 -1.60064832e+01 -4.69796494e+01 -3.26376527e+01 | -1.60064832e+01 -4.69796494e+01 -3.26376527e+01 57 2.24457928e+02 -1.85950076e+02 -2.32605397e+02 | 2.24457928e+02 -1.85950076e+02 -2.32605397e+02 58 -1.49543331e+04 -3.41148326e+04 -1.65062065e+04 | -1.49543331e+04 -3.41148326e+04 -1.65062065e+04 59 1.49364247e+04 3.41647366e+04 1.65565732e+04 | 1.49364247e+04 3.41647366e+04 1.65565732e+04 60 1.38686861e+01 5.13346003e+01 1.02148820e+02 | 1.38686861e+01 5.13346003e+01 1.02148820e+02 61 2.07505561e+00 -2.13417468e+00 6.94186519e+00 | 2.07505561e+00 -2.13417468e+00 6.94186519e+00 62 6.30424003e+03 -6.96161796e+03 5.87916748e+03 | 6.30424003e+03 -6.96161796e+03 5.87916748e+03 63 3.05039224e+00 2.73292405e+00 2.49852331e+00 | 3.05039224e+00 2.73292405e+00 2.49852331e+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.