!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 Supported species : Ce Cl H Na O Si random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cl (Configuration in file "config-Cl.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [63, 13, 8, 41, 40, 31, 27, 10, 2, 15, 7, 34, 47, 1, 28, 9, 53, 20, 54, 62, 17, 25, 44, 51, 38, 21, 36, 6, 14, 60, 35, 5, 50, 52, 11, 30, 26, 49, 24, 59, 4, 3, 45, 57, 22, 42, 55, 12, 61, 37, 32, 23, 33, 16, 18, 46, 58, 43, 56, 39, 29, 48, 19, 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)) = 231.2736978373911 V(r_1,...,r_N) = 231.27369783739044 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 -6.71735878e+00 -9.31274930e+00 -7.14479092e+00 | -6.71735878e+00 -9.31274930e+00 -7.14479092e+00 1 5.26680713e+00 7.58215747e+00 5.45883397e+00 | 5.26680713e+00 7.58215747e+00 5.45883397e+00 2 -3.45667588e+00 -3.01618869e+00 -5.34268219e+00 | -3.45667588e+00 -3.01618869e+00 -5.34268219e+00 3 5.14288013e+00 2.35237203e+00 -7.54807932e+00 | 5.14288013e+00 2.35237203e+00 -7.54807932e+00 4 -7.79676254e+00 -1.17665868e+01 -3.74035110e+00 | -7.79676254e+00 -1.17665868e+01 -3.74035110e+00 5 3.51675617e+00 8.96177826e+00 1.49211831e-02 | 3.51675617e+00 8.96177826e+00 1.49211831e-02 6 -5.83938934e+00 -1.73896228e+00 -2.12596413e+00 | -5.83938934e+00 -1.73896228e+00 -2.12596413e+00 7 -2.98516941e+00 2.30885028e+00 1.40825554e+00 | -2.98516941e+00 2.30885028e+00 1.40825554e+00 8 -1.15781828e+00 -9.35335765e-01 -2.64663553e+00 | -1.15781828e+00 -9.35335765e-01 -2.64663553e+00 9 -3.18717992e+00 4.88225903e-01 -4.69928448e+00 | -3.18717992e+00 4.88225903e-01 -4.69928448e+00 10 -1.94215216e+00 -1.30191550e+00 -3.51602900e+00 | -1.94215216e+00 -1.30191550e+00 -3.51602900e+00 11 3.26986926e+00 1.14576048e+00 2.29618113e+00 | 3.26986926e+00 1.14576048e+00 2.29618113e+00 12 3.60067967e+00 -4.93898840e+00 2.32756484e+00 | 3.60067967e+00 -4.93898840e+00 2.32756484e+00 13 5.51868847e+00 9.60169367e-01 -3.80462802e-02 | 5.51868847e+00 9.60169367e-01 -3.80462802e-02 14 3.42922917e+00 -6.78398885e+00 -1.38263460e+00 | 3.42922917e+00 -6.78398885e+00 -1.38263460e+00 15 3.66507844e+00 -4.77367608e-01 1.07440200e+00 | 3.66507844e+00 -4.77367608e-01 1.07440200e+00 16 -4.39296415e+00 -2.92147321e+00 -5.07036644e+00 | -4.39296415e+00 -2.92147321e+00 -5.07036644e+00 17 7.50883810e+00 -9.58335044e+00 -4.18382672e+00 | 7.50883810e+00 -9.58335044e+00 -4.18382672e+00 18 -2.85808747e+00 -6.06332678e-02 -5.50790877e+00 | -2.85808747e+00 -6.06332678e-02 -5.50790877e+00 19 3.43550225e+00 3.15006489e+00 1.50352166e+00 | 3.43550225e+00 3.15006489e+00 1.50352166e+00 20 -7.76491353e+00 4.87253355e+00 4.55384291e+00 | -7.76491353e+00 4.87253355e+00 4.55384291e+00 21 -7.90724858e-01 5.73064259e+00 1.04734879e+00 | -7.90724858e-01 5.73064259e+00 1.04734879e+00 22 -7.33629370e+00 1.16962403e+01 7.83301827e+00 | -7.33629370e+00 1.16962403e+01 7.83301827e+00 23 -1.40190284e+00 1.27873577e+01 -5.38507197e+00 | -1.40190284e+00 1.27873577e+01 -5.38507197e+00 24 1.36002133e+00 1.91813870e+00 -6.74426856e+00 | 1.36002133e+00 1.91813870e+00 -6.74426856e+00 25 -1.94208088e+00 2.51540741e+00 -4.88605970e+00 | -1.94208088e+00 2.51540741e+00 -4.88605970e+00 26 -1.23984579e+00 -1.00779976e+00 -5.83504848e+00 | -1.23984579e+00 -1.00779976e+00 -5.83504848e+00 27 3.11245259e+00 3.30715113e+00 3.66048276e+00 | 3.11245259e+00 3.30715113e+00 3.66048276e+00 28 4.72478187e-01 -5.43622755e+00 1.35954027e+00 | 4.72478187e-01 -5.43622755e+00 1.35954027e+00 29 6.90428776e+00 5.57984588e-01 2.56903034e+00 | 6.90428776e+00 5.57984588e-01 2.56903034e+00 30 -1.96054466e+00 1.32136076e+00 -4.31721624e+00 | -1.96054466e+00 1.32136076e+00 -4.31721624e+00 31 -6.38117431e+00 1.27632976e+01 -9.95687172e-01 | -6.38117431e+00 1.27632976e+01 -9.95687172e-01 32 -2.49812361e+00 -2.09698849e+00 -1.60174771e+00 | -2.49812361e+00 -2.09698849e+00 -1.60174771e+00 33 -4.62477271e+00 6.99397393e+00 -2.64511108e+00 | -4.62477271e+00 6.99397393e+00 -2.64511108e+00 34 2.81910548e-01 -1.43465465e+00 2.52603249e+00 | 2.81910548e-01 -1.43465465e+00 2.52603249e+00 35 -1.31925029e+00 1.34150731e+00 1.54574941e+00 | -1.31925029e+00 1.34150731e+00 1.54574941e+00 36 6.64800724e+00 -1.01976668e+01 4.32559495e+00 | 6.64800724e+00 -1.01976668e+01 4.32559495e+00 37 8.22164354e-01 -7.68378755e-01 2.06761793e+00 | 8.22164354e-01 -7.68378755e-01 2.06761793e+00 38 -4.39720905e+00 8.18776364e-01 4.09270309e-01 | -4.39720905e+00 8.18776364e-01 4.09270309e-01 39 2.49672416e-01 5.44579871e-01 2.79141593e+00 | 2.49672416e-01 5.44579871e-01 2.79141593e+00 40 3.01266263e+00 -4.14898270e+00 3.77231901e+00 | 3.01266263e+00 -4.14898270e+00 3.77231901e+00 41 -1.32585034e+01 -5.30463723e+00 8.17236034e+00 | -1.32585034e+01 -5.30463723e+00 8.17236034e+00 42 1.36993597e+01 1.69454192e+00 -4.73255076e+00 | 1.36993597e+01 1.69454192e+00 -4.73255076e+00 43 3.84942975e+00 9.16316687e-01 -9.45617252e-02 | 3.84942975e+00 9.16316687e-01 -9.45617252e-02 44 -4.51612295e-01 -1.93613326e+00 1.94310731e-01 | -4.51612295e-01 -1.93613326e+00 1.94310731e-01 45 1.25854603e+00 5.89576844e-01 9.37988090e-01 | 1.25854603e+00 5.89576844e-01 9.37988090e-01 46 -9.33924395e-01 -3.83955549e+00 2.96241246e+00 | -9.33924395e-01 -3.83955549e+00 2.96241246e+00 47 1.19975485e+00 -5.19205096e-01 3.43576280e+00 | 1.19975485e+00 -5.19205096e-01 3.43576280e+00 48 -2.24419130e+00 -6.65449622e-01 -6.75987851e-01 | -2.24419130e+00 -6.65449622e-01 -6.75987851e-01 49 3.26550429e+00 -1.31543676e+00 -4.29426696e+00 | 3.26550429e+00 -1.31543676e+00 -4.29426696e+00 50 1.49513042e-01 -1.03263542e+01 5.57204103e+00 | 1.49513042e-01 -1.03263542e+01 5.57204103e+00 51 -1.10278786e+00 2.29087788e+00 -6.52987748e-01 | -1.10278786e+00 2.29087788e+00 -6.52987748e-01 52 -2.75989521e+00 -1.96016784e+00 9.38268850e-02 | -2.75989521e+00 -1.96016784e+00 9.38268850e-02 53 1.48718247e+00 1.59752605e+00 4.18434851e+00 | 1.48718247e+00 1.59752605e+00 4.18434851e+00 54 -7.67956168e+00 6.98385546e-01 4.48348832e+00 | -7.67956168e+00 6.98385546e-01 4.48348832e+00 55 1.37677266e+00 3.94230402e+00 1.89361204e+00 | 1.37677266e+00 3.94230402e+00 1.89361204e+00 56 3.15561648e+00 8.86631075e-01 -3.31643078e-01 | 3.15561648e+00 8.86631075e-01 -3.31643078e-01 57 -4.10562590e+00 3.61217772e+00 -1.11190135e+01 | -4.10562590e+00 3.61217772e+00 -1.11190135e+01 58 9.54347122e+00 -6.94232995e+00 5.41015140e+00 | 9.54347122e+00 -6.94232995e+00 5.41015140e+00 59 1.63888266e+00 9.83820072e-01 8.78091654e-01 | 1.63888266e+00 9.83820072e-01 8.78091654e-01 60 2.80689190e+00 -2.39552994e+00 1.08524896e+01 | 2.80689190e+00 -2.39552994e+00 1.08524896e+01 61 2.38669637e+00 9.69357556e-01 2.62358327e+00 | 2.38669637e+00 9.69357556e-01 2.62358327e+00 62 -8.51536648e-01 -1.38717657e+00 -1.09481186e-01 | -8.51536648e-01 -1.38717657e+00 -1.09481186e-01 63 2.34242560e+00 2.22036889e+00 3.12789237e+00 | 2.34242560e+00 2.22036889e+00 3.12789237e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [42, 62, 9, 56, 44, 23, 18, 49, 17, 2, 50, 53, 40, 29, 25, 31, 33, 8, 6, 41, 45, 51, 52, 5, 54, 14, 55, 36, 47, 13, 46, 15, 48, 16, 60, 37, 27, 35, 59, 57, 12, 19, 0, 58, 4, 20, 30, 28, 32, 7, 10, 21, 22, 11, 24, 26, 3, 39, 43, 38, 34, 63, 1, 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)) = -12.693240973954607 V(r_1,...,r_N) = -12.693240973954609 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 -5.69135223e-03 -3.35439516e-03 -1.70049497e-02 | -5.69135223e-03 -3.35439516e-03 -1.70049497e-02 1 -2.68373122e+00 5.24820623e+00 2.36852409e+00 | -2.68373122e+00 5.24820623e+00 2.36852409e+00 2 2.80847674e-02 -3.13745776e-02 -5.43160729e-02 | 2.80847674e-02 -3.13745776e-02 -5.43160729e-02 3 1.33452517e+00 1.99099670e+00 -6.67463396e-01 | 1.33452517e+00 1.99099670e+00 -6.67463396e-01 4 5.74967738e-03 1.07754952e-02 4.57031584e-03 | 5.74967738e-03 1.07754952e-02 4.57031584e-03 5 -1.83954948e+00 5.65414088e-01 4.18865349e-01 | -1.83954948e+00 5.65414088e-01 4.18865349e-01 6 2.62228322e+00 -5.26844198e+00 -2.28779878e+00 | 2.62228322e+00 -5.26844198e+00 -2.28779878e+00 7 8.34812443e-01 -1.71978303e+00 6.86362759e-01 | 8.34812443e-01 -1.71978303e+00 6.86362759e-01 8 7.81469520e-01 3.89509623e+00 3.68061444e+00 | 7.81469520e-01 3.89509623e+00 3.68061444e+00 9 -7.86213567e-01 -3.88997864e+00 -3.67048509e+00 | -7.86213567e-01 -3.88997864e+00 -3.67048509e+00 10 -5.56834753e-03 -1.61746312e-02 -4.08177245e-03 | -5.56834753e-03 -1.61746312e-02 -4.08177245e-03 11 -2.00119751e-01 4.28566628e-01 4.81317985e-01 | -2.00119751e-01 4.28566628e-01 4.81317985e-01 12 7.27547475e-01 1.99722402e+00 1.03208880e+00 | 7.27547475e-01 1.99722402e+00 1.03208880e+00 13 -7.42820426e-01 -1.98658571e+00 -1.03084500e+00 | -7.42820426e-01 -1.98658571e+00 -1.03084500e+00 14 -3.09740344e-02 -4.82291304e-02 -3.09343557e-02 | -3.09740344e-02 -4.82291304e-02 -3.09343557e-02 15 3.35504327e-02 4.07435479e-02 4.12776536e-02 | 3.35504327e-02 4.07435479e-02 4.12776536e-02 16 -1.19402550e-02 -2.09042064e-02 -1.73151940e-03 | -1.19402550e-02 -2.09042064e-02 -1.73151940e-03 17 1.22329975e+00 5.72491340e-01 -1.98988260e+00 | 1.22329975e+00 5.72491340e-01 -1.98988260e+00 18 -1.18163195e+00 -5.60219051e-01 1.99482096e+00 | -1.18163195e+00 -5.60219051e-01 1.99482096e+00 19 -4.23053832e-02 4.54793385e-02 -1.97824375e-02 | -4.23053832e-02 4.54793385e-02 -1.97824375e-02 20 -1.41921240e-03 -5.66502525e-02 5.32713185e-02 | -1.41921240e-03 -5.66502525e-02 5.32713185e-02 21 5.78923094e+00 -2.12207927e+00 5.96972023e-01 | 5.78923094e+00 -2.12207927e+00 5.96972023e-01 22 -1.37150574e-02 -1.68167418e-03 7.69598910e-03 | -1.37150574e-02 -1.68167418e-03 7.69598910e-03 23 -3.53664436e-03 -4.32649968e-03 -3.53850265e-03 | -3.53664436e-03 -4.32649968e-03 -3.53850265e-03 24 -1.28263358e+00 -1.91734282e+00 6.87297531e-01 | -1.28263358e+00 -1.91734282e+00 6.87297531e-01 25 8.34161211e-02 -1.35900257e-01 9.72095306e-02 | 8.34161211e-02 -1.35900257e-01 9.72095306e-02 26 2.24632519e-03 1.22978127e-02 -2.88779839e-02 | 2.24632519e-03 1.22978127e-02 -2.88779839e-02 27 -5.26498105e-03 -4.84350516e-03 4.55739853e-03 | -5.26498105e-03 -4.84350516e-03 4.55739853e-03 28 1.08533944e-01 -3.20450581e-01 -5.48101670e-01 | 1.08533944e-01 -3.20450581e-01 -5.48101670e-01 29 4.79314786e-03 1.19505450e-02 2.08633196e-02 | 4.79314786e-03 1.19505450e-02 2.08633196e-02 30 9.14831822e-03 -4.25953605e-02 3.36068054e-02 | 9.14831822e-03 -4.25953605e-02 3.36068054e-02 31 -5.40334860e-02 1.97226910e-02 -7.21743424e-02 | -5.40334860e-02 1.97226910e-02 -7.21743424e-02 32 -1.24705624e-02 -2.70907077e-02 -3.26058219e-02 | -1.24705624e-02 -2.70907077e-02 -3.26058219e-02 33 -3.14988341e+00 6.04124397e+00 2.24935511e+00 | -3.14988341e+00 6.04124397e+00 2.24935511e+00 34 1.12143129e+00 1.09559482e+00 -1.12021137e+00 | 1.12143129e+00 1.09559482e+00 -1.12021137e+00 35 1.29614214e-02 -1.55633193e-02 -1.07209467e-02 | 1.29614214e-02 -1.55633193e-02 -1.07209467e-02 36 2.84876587e-02 -2.49174009e-02 8.93728370e-03 | 2.84876587e-02 -2.49174009e-02 8.93728370e-03 37 -3.15320687e-02 -2.00208147e-02 2.53085749e-02 | -3.15320687e-02 -2.00208147e-02 2.53085749e-02 38 3.14893345e+00 -5.97590044e+00 -2.24572534e+00 | 3.14893345e+00 -5.97590044e+00 -2.24572534e+00 39 -4.20207621e-03 3.42209469e-03 1.49590639e-02 | -4.20207621e-03 3.42209469e-03 1.49590639e-02 40 -1.27081508e-01 1.26794617e-01 -4.74907136e-02 | -1.27081508e-01 1.26794617e-01 -4.74907136e-02 41 8.91687511e-02 -3.12492381e-02 2.25499659e-01 | 8.91687511e-02 -3.12492381e-02 2.25499659e-01 42 2.55226591e+00 2.57466528e+00 2.21929857e+00 | 2.55226591e+00 2.57466528e+00 2.21929857e+00 43 -3.36931433e+00 -1.78067518e+00 -1.06009940e+00 | -3.36931433e+00 -1.78067518e+00 -1.06009940e+00 44 -6.86873055e-02 4.56629272e-02 -2.23132302e-01 | -6.86873055e-02 4.56629272e-02 -2.23132302e-01 45 -1.58948249e-03 1.19574506e-02 -5.24755453e-03 | -1.58948249e-03 1.19574506e-02 -5.24755453e-03 46 3.28902438e-02 2.31959308e-02 -4.48582707e-02 | 3.28902438e-02 2.31959308e-02 -4.48582707e-02 47 -1.30309935e-02 3.05125519e-04 3.28364453e-03 | -1.30309935e-02 3.05125519e-04 3.28364453e-03 48 3.19418001e+00 2.40365912e+00 6.52385760e-01 | 3.19418001e+00 2.40365912e+00 6.52385760e-01 49 -3.19206348e+00 -2.38830128e+00 -6.72874561e-01 | -3.19206348e+00 -2.38830128e+00 -6.72874561e-01 50 4.11857949e+00 1.63220366e+00 2.00872114e+00 | 4.11857949e+00 1.63220366e+00 2.00872114e+00 51 -4.11149930e+00 -1.62222724e+00 -1.99851553e+00 | -4.11149930e+00 -1.62222724e+00 -1.99851553e+00 52 4.21576818e-03 -9.24117769e-03 1.81364493e-02 | 4.21576818e-03 -9.24117769e-03 1.81364493e-02 53 1.07812139e+00 8.80273579e-01 -7.65642450e-01 | 1.07812139e+00 8.80273579e-01 -7.65642450e-01 54 4.69703011e-03 -6.33629185e-03 -4.96561640e-03 | 4.69703011e-03 -6.33629185e-03 -4.96561640e-03 55 5.71312755e-03 -3.59697178e-03 -4.17507624e-03 | 5.71312755e-03 -3.59697178e-03 -4.17507624e-03 56 -5.77761334e+00 2.11500815e+00 -6.18871713e-01 | -5.77761334e+00 2.11500815e+00 -6.18871713e-01 57 3.33803388e-01 -3.02308651e-01 3.17836122e-01 | 3.33803388e-01 -3.02308651e-01 3.17836122e-01 58 4.19816477e-02 -4.05856007e-02 7.29716503e-02 | 4.19816477e-02 -4.05856007e-02 7.29716503e-02 59 -2.42163942e-03 -3.98841289e-03 4.52446829e-03 | -2.42163942e-03 -3.98841289e-03 4.52446829e-03 60 4.51346098e-01 -5.61767943e-01 -1.53607286e+00 | 4.51346098e-01 -5.61767943e-01 -1.53607286e+00 61 1.58388435e-02 6.89642370e-02 3.90676002e-02 | 1.58388435e-02 6.89642370e-02 3.90676002e-02 62 -1.07041409e+00 -8.95902281e-01 7.51279868e-01 | -1.07041409e+00 -8.95902281e-01 7.51279868e-01 63 -3.54439850e-04 -1.32707557e-03 -3.25321996e-03 | -3.54439850e-04 -1.32707557e-03 -3.25321996e-03 ------------------------------------------------------------------------------------------------------------------------- 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 = [51, 57, 35, 55, 46, 19, 52, 37, 44, 59, 34, 43, 58, 20, 29, 32, 24, 39, 30, 5, 13, 63, 61, 36, 16, 47, 33, 53, 41, 14, 18, 60, 15, 26, 10, 2, 23, 7, 56, 17, 42, 28, 40, 11, 8, 49, 4, 25, 62, 45, 54, 0, 6, 27, 50, 3, 38, 1, 12, 9, 31, 22, 48, 21] 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)) = 216.4333176003127 V(r_1,...,r_N) = 216.43331760031342 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 -1.07024173e+00 -6.93296758e-01 -1.27995732e+00 | -1.07024173e+00 -6.93296758e-01 -1.27995732e+00 1 -1.05080018e+01 8.05425864e+00 -1.81017853e+01 | -1.05080018e+01 8.05425864e+00 -1.81017853e+01 2 -1.19071319e+01 -6.14919392e+00 -1.34456355e+01 | -1.19071319e+01 -6.14919392e+00 -1.34456355e+01 3 1.33172176e+01 7.63280050e+00 8.82183147e+00 | 1.33172176e+01 7.63280050e+00 8.82183147e+00 4 1.31476646e+01 -1.51829130e+01 1.79536292e+01 | 1.31476646e+01 -1.51829130e+01 1.79536292e+01 5 1.86085334e+00 -2.44724424e+00 4.17515903e-01 | 1.86085334e+00 -2.44724424e+00 4.17515903e-01 6 -5.94722281e+00 2.93367187e+00 4.56848911e-01 | -5.94722281e+00 2.93367187e+00 4.56848911e-01 7 -7.31039519e+00 2.77562961e+00 -5.67688385e+00 | -7.31039519e+00 2.77562961e+00 -5.67688385e+00 8 -4.76032560e-01 -6.30902884e-01 -1.23641606e+00 | -4.76032560e-01 -6.30902884e-01 -1.23641606e+00 9 1.80858466e+00 -3.52132138e+00 8.95609128e-01 | 1.80858466e+00 -3.52132138e+00 8.95609128e-01 10 -2.96705726e+00 -1.13309971e+00 -8.08403209e+00 | -2.96705726e+00 -1.13309971e+00 -8.08403209e+00 11 7.22000964e+00 3.33516714e+00 -2.50063620e+00 | 7.22000964e+00 3.33516714e+00 -2.50063620e+00 12 7.97052811e-02 -4.37468729e+00 9.89617509e-01 | 7.97052811e-02 -4.37468729e+00 9.89617509e-01 13 4.74434891e+00 -2.83889711e+00 -1.19434560e+00 | 4.74434891e+00 -2.83889711e+00 -1.19434560e+00 14 -1.52665649e+00 4.26568017e-01 -2.12991670e-01 | -1.52665649e+00 4.26568017e-01 -2.12991670e-01 15 -8.84418842e+00 -4.02842585e+00 7.82593907e+00 | -8.84418842e+00 -4.02842585e+00 7.82593907e+00 16 -2.93091522e+00 -1.93556221e+00 -2.29187449e+00 | -2.93091522e+00 -1.93556221e+00 -2.29187449e+00 17 1.47468860e+00 -4.47979932e+00 1.84835618e+00 | 1.47468860e+00 -4.47979932e+00 1.84835618e+00 18 -7.81976685e-02 4.16232260e+00 -7.69714839e+00 | -7.81976685e-02 4.16232260e+00 -7.69714839e+00 19 2.68988538e+00 3.67129120e+00 -6.15071855e-02 | 2.68988538e+00 3.67129120e+00 -6.15071855e-02 20 -1.26002353e+00 -2.77310409e-01 -1.59027325e+00 | -1.26002353e+00 -2.77310409e-01 -1.59027325e+00 21 -1.21736055e+00 6.36220532e+00 -7.72448655e+00 | -1.21736055e+00 6.36220532e+00 -7.72448655e+00 22 -5.70810167e+00 1.89024587e+00 1.50433291e+00 | -5.70810167e+00 1.89024587e+00 1.50433291e+00 23 -1.97395078e-01 3.34347970e+00 -3.33549346e-01 | -1.97395078e-01 3.34347970e+00 -3.33549346e-01 24 -4.71018387e+00 -4.60021163e+00 -3.74066254e+00 | -4.71018387e+00 -4.60021163e+00 -3.74066254e+00 25 2.07034754e+00 4.52536670e-01 -4.14309655e-01 | 2.07034754e+00 4.52536670e-01 -4.14309655e-01 26 3.59364207e+00 2.05649771e+00 -6.21253756e+00 | 3.59364207e+00 2.05649771e+00 -6.21253756e+00 27 2.55090977e+00 2.86280979e+00 1.12879532e+00 | 2.55090977e+00 2.86280979e+00 1.12879532e+00 28 4.81258291e+00 1.79694719e+00 -5.73790304e+00 | 4.81258291e+00 1.79694719e+00 -5.73790304e+00 29 5.71433648e+00 2.82183076e+00 -6.45351983e-01 | 5.71433648e+00 2.82183076e+00 -6.45351983e-01 30 -3.38939277e+00 3.57062013e+00 3.13589534e+00 | -3.38939277e+00 3.57062013e+00 3.13589534e+00 31 -3.50563541e+00 5.85446532e+00 -2.42639010e+00 | -3.50563541e+00 5.85446532e+00 -2.42639010e+00 32 -7.75575644e-01 -8.70785327e-01 -1.41188882e-01 | -7.75575644e-01 -8.70785327e-01 -1.41188882e-01 33 2.97093881e+00 -2.85136991e+00 -5.13852075e+00 | 2.97093881e+00 -2.85136991e+00 -5.13852075e+00 34 4.17157411e+00 -3.89230926e+00 7.81322423e+00 | 4.17157411e+00 -3.89230926e+00 7.81322423e+00 35 -5.34157278e-02 7.35742896e-01 -1.78098660e+00 | -5.34157278e-02 7.35742896e-01 -1.78098660e+00 36 -2.03837767e+00 -1.99303438e+00 1.23667674e+00 | -2.03837767e+00 -1.99303438e+00 1.23667674e+00 37 -5.42003132e+00 -8.28316576e+00 1.45134011e+01 | -5.42003132e+00 -8.28316576e+00 1.45134011e+01 38 -5.35194098e+00 1.04605969e+00 6.18055647e+00 | -5.35194098e+00 1.04605969e+00 6.18055647e+00 39 -5.27177807e+00 -2.16262121e+00 3.98716453e+00 | -5.27177807e+00 -2.16262121e+00 3.98716453e+00 40 3.37719322e-01 -2.62471425e+00 -2.42628296e+00 | 3.37719322e-01 -2.62471425e+00 -2.42628296e+00 41 5.14940338e-01 6.66364047e-01 -4.75170688e-01 | 5.14940338e-01 6.66364047e-01 -4.75170688e-01 42 -9.66963648e-01 -6.84055070e-01 3.92412596e+00 | -9.66963648e-01 -6.84055070e-01 3.92412596e+00 43 4.62489317e+00 -2.83875365e+00 -1.91359076e+00 | 4.62489317e+00 -2.83875365e+00 -1.91359076e+00 44 3.21859804e-01 -5.40948724e+00 1.04329339e+00 | 3.21859804e-01 -5.40948724e+00 1.04329339e+00 45 2.74225604e+00 3.43644423e+00 1.39134200e+00 | 2.74225604e+00 3.43644423e+00 1.39134200e+00 46 7.37355581e+00 5.79769064e+00 -1.06357841e+01 | 7.37355581e+00 5.79769064e+00 -1.06357841e+01 47 4.65398052e-01 3.81328834e-01 1.72281034e+00 | 4.65398052e-01 3.81328834e-01 1.72281034e+00 48 -3.83092192e+00 4.61643003e-02 5.22086117e-01 | -3.83092192e+00 4.61643003e-02 5.22086117e-01 49 -2.10804135e+00 9.75336996e-01 -6.48590450e-01 | -2.10804135e+00 9.75336996e-01 -6.48590450e-01 50 2.46660036e-01 3.88984228e-01 -5.59543599e-01 | 2.46660036e-01 3.88984228e-01 -5.59543599e-01 51 9.67168393e-01 3.54122506e+00 9.57706838e-01 | 9.67168393e-01 3.54122506e+00 9.57706838e-01 52 4.15400961e+00 2.19062610e+00 1.51204169e+00 | 4.15400961e+00 2.19062610e+00 1.51204169e+00 53 -5.74299838e-01 -1.32789182e+00 2.71743916e+00 | -5.74299838e-01 -1.32789182e+00 2.71743916e+00 54 -3.88298043e+00 8.94478128e-01 4.34567185e-01 | -3.88298043e+00 8.94478128e-01 4.34567185e-01 55 1.45958897e+00 1.65152499e+00 1.95249401e+00 | 1.45958897e+00 1.65152499e+00 1.95249401e+00 56 5.25196122e+00 -6.17857642e+00 9.26649586e+00 | 5.25196122e+00 -6.17857642e+00 9.26649586e+00 57 -4.11548865e+00 -4.47714044e-01 -1.13828477e+00 | -4.11548865e+00 -4.47714044e-01 -1.13828477e+00 58 1.61347540e+00 -3.03598614e+00 1.61106565e+00 | 1.61347540e+00 -3.03598614e+00 1.61106565e+00 59 3.00351739e+00 3.75510124e+00 2.73236983e+00 | 3.00351739e+00 3.75510124e+00 2.73236983e+00 60 -1.39175924e+00 -4.72857164e-01 1.23193145e+00 | -1.39175924e+00 -4.72857164e-01 1.23193145e+00 61 3.63651272e+00 1.75438244e+00 3.97557565e+00 | 3.63651272e+00 1.75438244e+00 3.97557565e+00 62 -3.26377432e+00 1.99238404e+00 -1.95048176e+00 | -3.26377432e+00 1.99238404e+00 -1.95048176e+00 63 3.65867679e+00 2.10900149e+00 3.71236385e+00 | 3.65867679e+00 2.10900149e+00 3.71236385e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [46, 21, 58, 5, 20, 3, 52, 33, 22, 54, 61, 47, 57, 44, 39, 51, 50, 28, 48, 25, 4, 1, 8, 45, 35, 19, 55, 41, 17, 49, 36, 40, 63, 7, 43, 24, 30, 42, 60, 14, 31, 27, 37, 34, 13, 23, 0, 11, 18, 29, 16, 15, 6, 56, 9, 26, 53, 12, 2, 62, 38, 10, 59, 32] 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)) = -10.80143590382817 V(r_1,...,r_N) = -10.801435903828326 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 -2.94552339e-01 -3.23910610e-01 -3.05925047e-01 | -2.94552339e-01 -3.23910610e-01 -3.05925047e-01 1 5.28039041e+00 -2.67687581e+00 6.59911136e+00 | 5.28039041e+00 -2.67687581e+00 6.59911136e+00 2 4.58245653e-01 7.71637065e-01 -2.36467594e-01 | 4.58245653e-01 7.71637065e-01 -2.36467594e-01 3 3.16677088e-02 6.07701210e-01 -1.87046417e+00 | 3.16677088e-02 6.07701210e-01 -1.87046417e+00 4 -5.97730312e+00 2.23635660e+00 -6.75031893e+00 | -5.97730312e+00 2.23635660e+00 -6.75031893e+00 5 2.56743062e+00 -1.42182956e+00 2.45130876e+00 | 2.56743062e+00 -1.42182956e+00 2.45130876e+00 6 -5.81826332e-01 -4.08759034e-01 -1.24178820e+00 | -5.81826332e-01 -4.08759034e-01 -1.24178820e+00 7 -3.26572404e+00 2.68331183e+00 -3.22965183e+00 | -3.26572404e+00 2.68331183e+00 -3.22965183e+00 8 -3.81392435e-01 -5.62921525e-01 -5.09077926e-01 | -3.81392435e-01 -5.62921525e-01 -5.09077926e-01 9 2.45200383e+00 5.75135634e-01 2.06611377e-01 | 2.45200383e+00 5.75135634e-01 2.06611377e-01 10 2.11311023e-01 5.55245632e-01 1.95165889e+00 | 2.11311023e-01 5.55245632e-01 1.95165889e+00 11 -1.10915538e+00 -1.63522419e+00 -1.36917055e+00 | -1.10915538e+00 -1.63522419e+00 -1.36917055e+00 12 -8.23476432e-01 8.60343669e-01 -2.87910035e-02 | -8.23476432e-01 8.60343669e-01 -2.87910035e-02 13 4.99469727e-01 -3.96687867e-01 -2.26727718e-01 | 4.99469727e-01 -3.96687867e-01 -2.26727718e-01 14 7.63635773e-01 2.17930633e-01 5.87366872e-01 | 7.63635773e-01 2.17930633e-01 5.87366872e-01 15 8.29602143e-01 -8.13650970e-01 -1.94959577e+00 | 8.29602143e-01 -8.13650970e-01 -1.94959577e+00 16 9.07956958e+00 4.67558390e-01 8.28191467e+00 | 9.07956958e+00 4.67558390e-01 8.28191467e+00 17 -1.10382288e+01 9.58557500e-01 -7.73899911e+00 | -1.10382288e+01 9.58557500e-01 -7.73899911e+00 18 1.62247382e+00 2.22647150e+00 1.05686639e+00 | 1.62247382e+00 2.22647150e+00 1.05686639e+00 19 -1.75176077e+00 -9.41913091e-01 -2.75005036e+00 | -1.75176077e+00 -9.41913091e-01 -2.75005036e+00 20 -2.55060539e-01 -1.35614884e+00 -7.88945805e-02 | -2.55060539e-01 -1.35614884e+00 -7.88945805e-02 21 2.16156225e+00 2.21160813e+00 -9.12996353e-01 | 2.16156225e+00 2.21160813e+00 -9.12996353e-01 22 4.19915162e-01 -1.07967904e+00 -6.74854321e-01 | 4.19915162e-01 -1.07967904e+00 -6.74854321e-01 23 -4.57647739e-01 1.92748212e-01 3.51565084e-01 | -4.57647739e-01 1.92748212e-01 3.51565084e-01 24 7.21139348e-01 -9.72279465e-01 1.94491336e+00 | 7.21139348e-01 -9.72279465e-01 1.94491336e+00 25 1.37009873e+00 -2.17263743e-01 -1.27848668e+00 | 1.37009873e+00 -2.17263743e-01 -1.27848668e+00 26 1.64400315e+00 1.56065236e+00 8.80652084e-01 | 1.64400315e+00 1.56065236e+00 8.80652084e-01 27 -1.78978157e+00 -1.34098854e+00 -1.40782251e+00 | -1.78978157e+00 -1.34098854e+00 -1.40782251e+00 28 -4.17903734e-01 3.15124567e-01 2.97620122e-02 | -4.17903734e-01 3.15124567e-01 2.97620122e-02 29 -2.72224671e-01 -5.16004128e-01 -1.20862350e+00 | -2.72224671e-01 -5.16004128e-01 -1.20862350e+00 30 2.28801747e+00 -1.13466074e+00 3.54924835e+00 | 2.28801747e+00 -1.13466074e+00 3.54924835e+00 31 -3.71855702e+00 5.69413677e-02 -2.09176825e+00 | -3.71855702e+00 5.69413677e-02 -2.09176825e+00 32 4.26140968e-01 1.70431437e+00 1.65017739e+00 | 4.26140968e-01 1.70431437e+00 1.65017739e+00 33 -1.89599994e+00 -2.57809661e+00 -6.96773234e-01 | -1.89599994e+00 -2.57809661e+00 -6.96773234e-01 34 2.96655907e+00 -1.83906169e+00 1.91814266e+00 | 2.96655907e+00 -1.83906169e+00 1.91814266e+00 35 1.74377808e+00 5.04752612e+00 -1.24538442e+00 | 1.74377808e+00 5.04752612e+00 -1.24538442e+00 36 3.35381228e-01 -1.12049883e+00 4.79939622e-01 | 3.35381228e-01 -1.12049883e+00 4.79939622e-01 37 1.66454272e+00 1.30058650e-01 -1.74724055e-01 | 1.66454272e+00 1.30058650e-01 -1.74724055e-01 38 4.62256403e-01 1.58995247e+00 1.58204645e+00 | 4.62256403e-01 1.58995247e+00 1.58204645e+00 39 -1.51021741e+00 -1.31693068e+00 -1.14303422e+00 | -1.51021741e+00 -1.31693068e+00 -1.14303422e+00 40 -1.38151212e+00 6.28353175e-01 -1.97214507e+00 | -1.38151212e+00 6.28353175e-01 -1.97214507e+00 41 -8.75450725e-01 1.17733044e-01 1.05586099e+00 | -8.75450725e-01 1.17733044e-01 1.05586099e+00 42 2.87040204e+00 2.53395390e+00 1.27721050e+00 | 2.87040204e+00 2.53395390e+00 1.27721050e+00 43 -2.81006411e+00 -2.74808821e+00 -1.26663590e+00 | -2.81006411e+00 -2.74808821e+00 -1.26663590e+00 44 1.19986479e+00 5.49456314e-01 1.40985902e+00 | 1.19986479e+00 5.49456314e-01 1.40985902e+00 45 -5.68784181e-01 -1.41049577e+00 -7.25523506e-01 | -5.68784181e-01 -1.41049577e+00 -7.25523506e-01 46 8.06736204e-01 1.84734813e-01 -1.63957580e-01 | 8.06736204e-01 1.84734813e-01 -1.63957580e-01 47 1.90001597e+00 -1.05169454e-01 4.83452142e-01 | 1.90001597e+00 -1.05169454e-01 4.83452142e-01 48 -6.73813651e-01 -1.85320412e-01 7.94810530e-01 | -6.73813651e-01 -1.85320412e-01 7.94810530e-01 49 -1.07779178e+00 6.16259545e-01 -1.98622925e+00 | -1.07779178e+00 6.16259545e-01 -1.98622925e+00 50 -4.26543282e-02 8.23846814e-01 3.35848693e-01 | -4.26543282e-02 8.23846814e-01 3.35848693e-01 51 1.76158415e+00 -1.37859649e-02 2.20063271e+00 | 1.76158415e+00 -1.37859649e-02 2.20063271e+00 52 3.10898549e+00 -8.29614048e-01 3.03621977e+00 | 3.10898549e+00 -8.29614048e-01 3.03621977e+00 53 -2.29371504e+00 4.41017450e-01 -6.95130657e-01 | -2.29371504e+00 4.41017450e-01 -6.95130657e-01 54 -9.50847728e-01 3.71924165e-01 -9.51332291e-02 | -9.50847728e-01 3.71924165e-01 -9.51332291e-02 55 2.28612569e-01 4.06227586e-01 4.00739255e-01 | 2.28612569e-01 4.06227586e-01 4.00739255e-01 56 -2.85625610e+00 -4.57869904e+00 1.34804724e+00 | -2.85625610e+00 -4.57869904e+00 1.34804724e+00 57 4.07045557e+00 5.23938849e+00 -3.75279668e+00 | 4.07045557e+00 5.23938849e+00 -3.75279668e+00 58 -3.47211783e+00 -4.68817679e+00 3.74104189e+00 | -3.47211783e+00 -4.68817679e+00 3.74104189e+00 59 7.87884022e-01 6.09999040e-01 8.72983332e-02 | 7.87884022e-01 6.09999040e-01 8.72983332e-02 60 -1.41661227e+00 -8.90384325e-01 1.23844036e+00 | -1.41661227e+00 -8.90384325e-01 1.23844036e+00 61 -2.61050513e-01 -2.44426112e-01 -1.08292710e-01 | -2.61050513e-01 -2.44426112e-01 -1.08292710e-01 62 -1.20670383e+00 1.95658269e+00 2.77237547e-01 | -1.20670383e+00 1.95658269e+00 2.77237547e-01 63 -1.30554919e+00 -1.10110784e+00 -1.32174941e+00 | -1.30554919e+00 -1.10110784e+00 -1.32174941e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Si (Configuration in file "config-Si.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [52, 46, 30, 13, 33, 29, 35, 23, 42, 49, 60, 47, 62, 3, 61, 40, 36, 20, 24, 41, 17, 39, 50, 7, 18, 54, 59, 32, 48, 5, 2, 44, 27, 4, 53, 6, 16, 45, 43, 21, 15, 19, 8, 38, 31, 37, 1, 11, 28, 9, 22, 63, 0, 34, 25, 57, 58, 55, 56, 26, 10, 14, 12, 51] 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)) = -90.27497981742125 V(r_1,...,r_N) = -90.27497981742076 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 -6.83040184e+00 -6.65066363e-01 -3.03677989e+00 | -6.83040184e+00 -6.65066363e-01 -3.03677989e+00 1 6.76664086e+00 4.48581327e+00 4.49433408e+00 | 6.76664086e+00 4.48581327e+00 4.49433408e+00 2 -1.16096113e+00 -3.42593151e+00 -2.85294740e+00 | -1.16096113e+00 -3.42593151e+00 -2.85294740e+00 3 5.00054495e+00 2.47168456e-01 2.44600394e+00 | 5.00054495e+00 2.47168456e-01 2.44600394e+00 4 -5.55832266e+00 -4.84586604e+00 -1.47051960e+00 | -5.55832266e+00 -4.84586604e+00 -1.47051960e+00 5 6.15182917e+00 -4.58690873e+00 9.88479519e-01 | 6.15182917e+00 -4.58690873e+00 9.88479519e-01 6 3.15498208e+00 1.36446717e+00 -2.18755017e+00 | 3.15498208e+00 1.36446717e+00 -2.18755017e+00 7 1.12257577e+01 -2.18186542e+00 9.97277013e-01 | 1.12257577e+01 -2.18186542e+00 9.97277013e-01 8 -1.24109232e+01 -5.03970367e+00 -6.07980073e+00 | -1.24109232e+01 -5.03970367e+00 -6.07980073e+00 9 2.35928555e+00 4.29160827e-01 1.31675252e+01 | 2.35928555e+00 4.29160827e-01 1.31675252e+01 10 8.80377121e+00 3.14362663e+00 -6.60465031e+00 | 8.80377121e+00 3.14362663e+00 -6.60465031e+00 11 -1.53301311e+00 1.97002221e+00 2.94459361e+00 | -1.53301311e+00 1.97002221e+00 2.94459361e+00 12 -3.72448763e+00 -1.04823509e+00 -4.04515921e+00 | -3.72448763e+00 -1.04823509e+00 -4.04515921e+00 13 1.16453149e+00 3.25173790e+00 3.16001638e+00 | 1.16453149e+00 3.25173790e+00 3.16001638e+00 14 -1.94680288e+00 3.09920061e+00 -1.69219288e+00 | -1.94680288e+00 3.09920061e+00 -1.69219288e+00 15 -1.36057117e+01 1.97679179e+01 -1.63362610e+01 | -1.36057117e+01 1.97679179e+01 -1.63362610e+01 16 -1.54666140e+00 -3.08159158e+00 -2.89238485e-01 | -1.54666140e+00 -3.08159158e+00 -2.89238485e-01 17 -5.08692953e+00 -4.32328611e+00 9.36399353e+00 | -5.08692953e+00 -4.32328611e+00 9.36399353e+00 18 5.65868185e+00 8.34256416e+00 -8.94923631e+00 | 5.65868185e+00 8.34256416e+00 -8.94923631e+00 19 -1.93835158e+00 3.44674421e+00 -8.31671977e-01 | -1.93835158e+00 3.44674421e+00 -8.31671977e-01 20 6.84148647e-01 -8.03743698e-01 3.50556926e+00 | 6.84148647e-01 -8.03743698e-01 3.50556926e+00 21 -2.94001912e+00 2.91821872e+00 -4.61933595e+00 | -2.94001912e+00 2.91821872e+00 -4.61933595e+00 22 -3.90627709e+00 -7.18051657e+00 -2.13220542e+00 | -3.90627709e+00 -7.18051657e+00 -2.13220542e+00 23 2.81076379e+00 5.50179764e+00 3.10849794e+00 | 2.81076379e+00 5.50179764e+00 3.10849794e+00 24 -1.60501903e+00 -1.57342603e+00 1.57832652e+00 | -1.60501903e+00 -1.57342603e+00 1.57832652e+00 25 3.36229830e+01 -1.60486735e+01 -5.95814136e+00 | 3.36229830e+01 -1.60486735e+01 -5.95814136e+00 26 1.84122399e+00 1.71644270e+00 1.50823596e-01 | 1.84122399e+00 1.71644270e+00 1.50823596e-01 27 -2.61931227e+00 -2.58567147e+00 2.09164851e+00 | -2.61931227e+00 -2.58567147e+00 2.09164851e+00 28 -6.49142539e-01 -6.87522514e+00 -4.20661095e+00 | -6.49142539e-01 -6.87522514e+00 -4.20661095e+00 29 1.63627124e+00 1.80015378e+00 -1.48275105e+01 | 1.63627124e+00 1.80015378e+00 -1.48275105e+01 30 -2.66803846e+01 8.93552372e+00 1.25961360e+01 | -2.66803846e+01 8.93552372e+00 1.25961360e+01 31 1.50672833e+00 1.15910282e+00 7.47867682e-01 | 1.50672833e+00 1.15910282e+00 7.47867682e-01 32 1.16399004e+00 -3.00032277e+00 -7.37413331e+00 | 1.16399004e+00 -3.00032277e+00 -7.37413331e+00 33 4.09754305e+00 6.56723573e+00 4.52377370e+00 | 4.09754305e+00 6.56723573e+00 4.52377370e+00 34 -8.11447286e+00 6.49793823e+00 5.31664470e+00 | -8.11447286e+00 6.49793823e+00 5.31664470e+00 35 -4.40787877e+00 1.53878449e+00 -4.11396704e+00 | -4.40787877e+00 1.53878449e+00 -4.11396704e+00 36 -4.89088747e+00 -6.14119894e+00 -5.90818772e+00 | -4.89088747e+00 -6.14119894e+00 -5.90818772e+00 37 4.81947844e+00 6.42718795e+00 5.15452664e+00 | 4.81947844e+00 6.42718795e+00 5.15452664e+00 38 1.98377691e+00 -9.12346486e-01 -7.20634940e-01 | 1.98377691e+00 -9.12346486e-01 -7.20634940e-01 39 -3.61843847e+00 -2.41457678e+00 3.07622430e+00 | -3.61843847e+00 -2.41457678e+00 3.07622430e+00 40 -1.64561932e+00 -3.11698321e+00 -2.69093126e+00 | -1.64561932e+00 -3.11698321e+00 -2.69093126e+00 41 -8.73298784e-01 -3.51366258e+00 6.99299724e+00 | -8.73298784e-01 -3.51366258e+00 6.99299724e+00 42 2.46712331e+01 -1.56333545e+01 9.37315048e+00 | 2.46712331e+01 -1.56333545e+01 9.37315048e+00 43 -2.94540857e+00 2.56730362e-01 1.18178366e+00 | -2.94540857e+00 2.56730362e-01 1.18178366e+00 44 -2.79339977e+00 -1.28171825e+00 -3.74004444e-01 | -2.79339977e+00 -1.28171825e+00 -3.74004444e-01 45 2.27790589e+00 3.70382786e+00 -1.33084378e+00 | 2.27790589e+00 3.70382786e+00 -1.33084378e+00 46 2.68366713e+00 -3.73128446e+00 9.32063706e+00 | 2.68366713e+00 -3.73128446e+00 9.32063706e+00 47 -3.10515161e+00 -2.45502066e-01 -2.52805784e+00 | -3.10515161e+00 -2.45502066e-01 -2.52805784e+00 48 -8.19359942e+00 2.63829787e+00 -1.62121336e+00 | -8.19359942e+00 2.63829787e+00 -1.62121336e+00 49 -1.19322144e+01 9.71111578e+00 -1.04239644e+01 | -1.19322144e+01 9.71111578e+00 -1.04239644e+01 50 -1.69432845e+01 -1.10379856e+01 -2.84195893e+01 | -1.69432845e+01 -1.10379856e+01 -2.84195893e+01 51 9.29412745e+00 1.55830392e+01 2.20497768e+01 | 9.29412745e+00 1.55830392e+01 2.20497768e+01 52 1.21649728e+01 -5.27682198e+00 7.06667268e+00 | 1.21649728e+01 -5.27682198e+00 7.06667268e+00 53 -2.81989581e-01 -3.55087120e-01 -6.10730424e-01 | -2.81989581e-01 -3.55087120e-01 -6.10730424e-01 54 -5.26068483e-01 -3.80201096e+00 -3.11063782e+00 | -5.26068483e-01 -3.80201096e+00 -3.11063782e+00 55 1.74641082e+00 2.60729801e+00 2.22031770e+00 | 1.74641082e+00 2.60729801e+00 2.22031770e+00 56 -5.91086404e+00 -8.98680470e+00 -8.58194586e+00 | -5.91086404e+00 -8.98680470e+00 -8.58194586e+00 57 -1.16350354e+01 2.14583086e+01 -1.28717778e+01 | -1.16350354e+01 2.14583086e+01 -1.28717778e+01 58 -3.69367841e+00 8.63995190e+00 8.28149200e+00 | -3.69367841e+00 8.63995190e+00 8.28149200e+00 59 -1.39763677e+00 -1.94831331e+00 -1.19981188e+00 | -1.39763677e+00 -1.94831331e+00 -1.19981188e+00 60 2.19300383e+01 -1.64781455e+01 2.39034490e+01 | 2.19300383e+01 -1.64781455e+01 2.39034490e+01 61 -7.60201258e-01 -5.31176747e-02 -8.68189166e-01 | -7.60201258e-01 -5.31176747e-02 -8.68189166e-01 62 9.67592775e+00 -3.38315202e+00 1.09166510e+01 | 9.67592775e+00 -3.38315202e+00 1.09166510e+01 63 -1.48536634e+00 -1.63127896e+00 -1.85075733e+00 | -1.48536634e+00 -1.63127896e+00 -1.85075733e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Ce Cl H Na O Si (Configuration in file "config-CeClHNaOSi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [25, 19, 36, 61, 9, 43, 49, 46, 63, 4, 11, 10, 26, 14, 13, 39, 28, 59, 27, 1, 45, 51, 32, 35, 54, 0, 12, 18, 16, 37, 41, 50, 22, 33, 42, 23, 2, 29, 60, 15, 40, 30, 34, 5, 52, 20, 7, 62, 56, 6, 31, 21, 44, 53, 24, 58, 48, 57, 55, 17, 38, 3, 47, 8] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 424.37173089852905 V(r_1,...,r_N) = 424.37173090388745 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -8.07486871e-01 -4.99060486e-01 -5.24123084e-01 | -8.07486933e-01 -4.99060639e-01 -5.24123122e-01 ERR 1 -9.93174982e+01 -3.58505485e+01 3.92289418e+01 | -9.93174979e+01 -3.58505482e+01 3.92289421e+01 2 9.10227501e+01 6.03144468e+01 -8.48045910e+01 | 9.10227501e+01 6.03144469e+01 -8.48045909e+01 3 -1.53873497e+02 -2.08613314e+02 4.72359423e+02 | -1.53873497e+02 -2.08613314e+02 4.72359423e+02 4 1.14826321e+01 -2.94557025e+01 3.94205565e+01 | 1.14826319e+01 -2.94557028e+01 3.94205562e+01 ERR 5 -2.21557265e+01 4.86636446e+00 -2.10457382e+01 | -2.21557269e+01 4.86636336e+00 -2.10457385e+01 ERR 6 -6.58634181e+00 1.77354795e+00 4.14419983e+00 | -6.58634140e+00 1.77354824e+00 4.14420017e+00 ERR 7 -5.72942609e-01 2.79007501e+00 -1.18037625e-01 | -5.72943261e-01 2.79007480e+00 -1.18037961e-01 ERR 8 -3.03596559e-01 -3.83764728e-01 8.93351106e-02 | -3.03596507e-01 -3.83764821e-01 8.93351061e-02 ERR 9 -3.98642271e+00 7.86422780e-01 6.65034453e+00 | -3.98642303e+00 7.86423029e-01 6.65034487e+00 ERR 10 -6.45600173e-01 -6.57744131e+00 -4.60235901e+00 | -6.45599756e-01 -6.57744142e+00 -4.60235933e+00 ERR 11 5.49455153e+00 3.12336306e+00 -3.61669331e+00 | 5.49455208e+00 3.12336297e+00 -3.61669376e+00 ERR 12 9.57894667e-01 8.96627072e-01 1.76264297e+00 | 9.57894590e-01 8.96627174e-01 1.76264305e+00 ERR 13 -3.17535808e-01 -7.23932266e-01 -7.70434285e-01 | -3.17535676e-01 -7.23932367e-01 -7.70434342e-01 ERR 14 1.23181079e+01 9.54469040e+00 -8.05264664e+00 | 1.23181080e+01 9.54469022e+00 -8.05264684e+00 ERR 15 5.95658244e-01 -5.00493880e+00 1.34553074e-01 | 5.95658191e-01 -5.00493866e+00 1.34553035e-01 ERR 16 -2.22755525e+01 -1.46203551e+01 -4.65373776e+00 | -2.22755526e+01 -1.46203551e+01 -4.65373772e+00 17 1.87447317e+01 1.76863367e+01 1.02403968e-01 | 1.87447319e+01 1.76863366e+01 1.02404193e-01 ERR 18 -3.84639063e-01 -1.03474363e+00 -3.52903183e-01 | -3.84639108e-01 -1.03474341e+00 -3.52903260e-01 ERR 19 3.92543213e+00 -1.94078757e-01 -3.76624778e-01 | 3.92543223e+00 -1.94079142e-01 -3.76624404e-01 ERR 20 -1.43099832e+01 -2.82197924e+00 1.25763684e+01 | -1.43099827e+01 -2.82197952e+00 1.25763684e+01 ERR 21 1.13365785e+00 4.32129498e+00 2.62553912e+00 | 1.13365750e+00 4.32129578e+00 2.62553869e+00 ERR 22 1.17805747e-02 -2.97559107e-03 9.69952100e-02 | 1.17805950e-02 -2.97563911e-03 9.69952222e-02 ERR 23 -2.84679674e+00 2.77590099e+00 -5.55253853e-01 | -2.84679680e+00 2.77590134e+00 -5.55253846e-01 ERR 24 1.74978669e+02 2.05212913e+02 -4.80287217e+02 | 1.74978669e+02 2.05212913e+02 -4.80287216e+02 25 -1.49966029e+00 1.95855568e+00 -2.01778115e+00 | -1.49966018e+00 1.95855572e+00 -2.01778118e+00 ERR 26 8.63265251e-01 1.52014389e+00 1.74136433e+00 | 8.63265250e-01 1.52014389e+00 1.74136434e+00 27 -8.39923394e-01 -1.50483216e+00 -1.76701948e+00 | -8.39923412e-01 -1.50483215e+00 -1.76701948e+00 ERR 28 -4.30739739e+01 -1.41912576e+01 -2.04057361e+01 | -4.30739746e+01 -1.41912577e+01 -2.04057358e+01 ERR 29 4.03324832e+01 1.26137323e+01 2.38416189e+01 | 4.03324830e+01 1.26137322e+01 2.38416189e+01 ERR 30 -1.36458680e+01 -3.38508584e+00 -9.30544189e+00 | -1.36458680e+01 -3.38508582e+00 -9.30544192e+00 31 1.26809476e+01 5.28409420e+00 6.19760181e+00 | 1.26809478e+01 5.28409474e+00 6.19760174e+00 ERR 32 -8.88250643e-02 -6.18066366e-02 -8.02611426e-02 | -8.88250629e-02 -6.18065326e-02 -8.02611489e-02 ERR 33 4.00942000e+00 -1.39468688e+01 -5.85549739e+00 | 4.00941934e+00 -1.39468696e+01 -5.85549700e+00 ERR 34 -1.85220968e+01 -3.99060431e+00 -3.39586121e+00 | -1.85220969e+01 -3.99060429e+00 -3.39586124e+00 35 1.98119684e+01 2.24813789e-01 1.93460057e+00 | 1.98119683e+01 2.24813774e-01 1.93460098e+00 ERR 36 2.98702797e+00 -1.52917630e+01 -1.97621273e+01 | 2.98702816e+00 -1.52917625e+01 -1.97621275e+01 ERR 37 2.49427065e+00 8.61661830e+00 2.49108595e+01 | 2.49427073e+00 8.61661858e+00 2.49108593e+01 ERR 38 -4.20466902e+01 -4.84640836e+01 -8.54005338e+01 | -4.20466898e+01 -4.84640835e+01 -8.54005340e+01 ERR 39 2.91005029e+01 6.91074499e+01 9.09774762e+01 | 2.91005029e+01 6.91074499e+01 9.09774762e+01 40 1.62232408e+01 -7.48286900e+00 1.68900425e+01 | 1.62232408e+01 -7.48286780e+00 1.68900423e+01 ERR 41 3.96245962e+00 2.28735021e+00 2.82136540e+00 | 3.96245974e+00 2.28734982e+00 2.82136559e+00 ERR 42 -2.52238367e+00 -3.97208657e+00 -1.59917058e+00 | -2.52238367e+00 -3.97208652e+00 -1.59917062e+00 ERR 43 5.29657945e+00 -9.42259785e-01 -1.85874708e+00 | 5.29658019e+00 -9.42259714e-01 -1.85874673e+00 ERR 44 -2.58743232e+00 -3.38520058e+00 -2.06178625e+00 | -2.58743217e+00 -3.38520070e+00 -2.06178618e+00 ERR 45 2.73957417e+00 2.80362234e+00 2.26744778e+00 | 2.73957408e+00 2.80362253e+00 2.26744761e+00 ERR 46 -5.77536234e-02 -1.77584330e-01 5.91156487e-01 | -5.77535659e-02 -1.77584597e-01 5.91156848e-01 ERR 47 -1.89763409e+00 -4.19006976e+00 -2.60562026e+00 | -1.89763419e+00 -4.19006976e+00 -2.60562040e+00 ERR 48 -8.59078745e+01 -4.61312314e+01 -8.05637499e+01 | -8.59078746e+01 -4.61312314e+01 -8.05637499e+01 49 8.99529755e+01 3.54198526e+01 7.56728666e+01 | 8.99529760e+01 3.54198519e+01 7.56728663e+01 ERR 50 -8.36375560e-01 -3.08597357e-01 2.81586359e-01 | -8.36375811e-01 -3.08596826e-01 2.81586538e-01 ERR 51 2.17437172e+00 1.86369730e+00 1.24031027e-01 | 2.17437161e+00 1.86369764e+00 1.24031195e-01 ERR 52 -4.38529776e+00 4.01744885e+00 4.07374313e+00 | -4.38529789e+00 4.01744903e+00 4.07374344e+00 ERR 53 -2.08604498e-01 -8.35397281e-02 -1.63945326e-01 | -2.08604502e-01 -8.35397428e-02 -1.63945345e-01 ERR 54 -1.06755612e+01 -3.76839592e-01 3.90076037e+00 | -1.06755612e+01 -3.76839727e-01 3.90076018e+00 ERR 55 5.44151389e+00 6.16206743e+00 1.96687686e+00 | 5.44151418e+00 6.16206741e+00 1.96687668e+00 ERR 56 -4.09712623e+00 3.95378015e-01 -3.63646973e+00 | -4.09712619e+00 3.95377695e-01 -3.63646994e+00 ERR 57 -5.18681147e+01 8.93297179e+01 -1.92824934e+02 | -5.18681152e+01 8.93297177e+01 -1.92824935e+02 58 7.45650652e-01 2.44440791e+00 4.81041879e-01 | 7.45650421e-01 2.44440773e+00 4.81041874e-01 ERR 59 1.49251529e+00 2.95783062e+00 -7.93815715e-01 | 1.49251523e+00 2.95783053e+00 -7.93815789e-01 ERR 60 3.85305839e+01 -1.14434366e+02 1.79763145e+02 | 3.85305842e+01 -1.14434366e+02 1.79763145e+02 61 1.37036791e+01 2.65733718e+01 2.23351580e+01 | 1.37036790e+01 2.65733717e+01 2.23351578e+01 62 -2.79289662e+00 -1.33347838e+00 7.43050516e-02 | -2.79289664e+00 -1.33347845e+00 7.43050190e-02 ERR 63 2.72881649e+00 1.76512277e+00 3.82050671e+00 | 2.72881645e+00 1.76512291e+00 3.82050678e+00 ERR ------------------------------------------------------------------------------------------------------------------------- FAIL: Energies and/or forces differ by more than 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: F Comment: Model energy does NOT have permutation symmetry for at least one configuration that the model was able to compute. This indicates an error in the implementation of the model.