!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_BonnyTerentyev_2014EAM1_W__MO_292520929154_000 Supported species : H He W random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [48, 22, 15, 5, 46, 3, 31, 59, 50, 13, 60, 61, 53, 9, 54, 2, 43, 45, 42, 39, 28, 25, 1, 51, 44, 21, 27, 26, 20, 49, 47, 6, 41, 57, 62, 38, 58, 52, 35, 19, 56, 32, 18, 16, 24, 17, 4, 30, 0, 29, 8, 23, 37, 12, 14, 63, 40, 33, 36, 7, 10, 11, 34, 55] 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)) = 7.85715024495 V(r_1,...,r_N) = 7.85715024495 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 -2.17920694e-01 -1.12606244e-01 -3.96234674e-02 | -2.17920694e-01 -1.12606244e-01 -3.96234674e-02 1 -2.22671884e-01 -3.75729638e-01 1.43111391e-01 | -2.22671884e-01 -3.75729638e-01 1.43111391e-01 2 1.40248996e-01 4.61700664e-01 -5.13879325e-01 | 1.40248996e-01 4.61700664e-01 -5.13879325e-01 3 5.48005971e-02 1.55477369e-01 -1.83729074e-01 | 5.48005971e-02 1.55477369e-01 -1.83729074e-01 4 -1.83359779e-01 -3.83251704e-01 1.63057069e-01 | -1.83359779e-01 -3.83251704e-01 1.63057069e-01 5 2.26656722e-01 -1.82837059e-01 2.16712665e-01 | 2.26656722e-01 -1.82837059e-01 2.16712665e-01 6 -6.85617167e-02 -4.64750777e-02 -4.53889877e-02 | -6.85617167e-02 -4.64750777e-02 -4.53889877e-02 7 -4.47001975e-01 1.05705372e+00 -5.97303567e-01 | -4.47001975e-01 1.05705372e+00 -5.97303567e-01 8 -1.90075768e-01 -1.62602960e-01 -2.68104012e-01 | -1.90075768e-01 -1.62602960e-01 -2.68104012e-01 9 -1.45192630e-02 1.38495724e-01 1.97527433e-01 | -1.45192630e-02 1.38495724e-01 1.97527433e-01 10 -1.24719885e-01 -1.32728070e-01 -2.91654223e-01 | -1.24719885e-01 -1.32728070e-01 -2.91654223e-01 11 2.89503729e-01 1.73707938e-01 1.47211297e-01 | 2.89503729e-01 1.73707938e-01 1.47211297e-01 12 -2.52710226e-01 -4.24039539e-01 -2.74137027e-01 | -2.52710226e-01 -4.24039539e-01 -2.74137027e-01 13 8.93011325e-01 -1.62513356e-01 -9.22678494e-03 | 8.93011325e-01 -1.62513356e-01 -9.22678494e-03 14 1.06715989e-01 2.47568681e-01 -3.83968015e-02 | 1.06715989e-01 2.47568681e-01 -3.83968015e-02 15 3.02683154e-02 -6.53840350e-02 5.89863147e-02 | 3.02683154e-02 -6.53840350e-02 5.89863147e-02 16 -2.72955523e-01 -1.37928166e-01 -2.27255474e-01 | -2.72955523e-01 -1.37928166e-01 -2.27255474e-01 17 1.81058157e-01 1.23096173e-01 1.96583812e-01 | 1.81058157e-01 1.23096173e-01 1.96583812e-01 18 -3.81334072e-02 -3.79826121e-02 -1.32212080e-01 | -3.81334072e-02 -3.79826121e-02 -1.32212080e-01 19 -8.63328762e-01 6.34538134e-01 -5.28140707e-01 | -8.63328762e-01 6.34538134e-01 -5.28140707e-01 20 -3.08134767e-01 -1.42946353e-01 -1.90515596e-01 | -3.08134767e-01 -1.42946353e-01 -1.90515596e-01 21 5.05838701e-01 2.66560384e-01 2.58953175e-01 | 5.05838701e-01 2.66560384e-01 2.58953175e-01 22 -4.83180423e-02 -2.98187483e-01 -5.56406281e-01 | -4.83180423e-02 -2.98187483e-01 -5.56406281e-01 23 3.59923134e-02 3.78582309e-01 5.20634826e-01 | 3.59923134e-02 3.78582309e-01 5.20634826e-01 24 3.10745960e-02 2.52902905e-02 -6.16339880e-02 | 3.10745960e-02 2.52902905e-02 -6.16339880e-02 25 -3.37020917e-01 3.74212827e-01 -3.38771528e-01 | -3.37020917e-01 3.74212827e-01 -3.38771528e-01 26 -3.76143933e-02 3.00252009e-02 -4.90652688e-02 | -3.76143933e-02 3.00252009e-02 -4.90652688e-02 27 4.16254926e-02 4.06673872e-02 -1.28201441e-02 | 4.16254926e-02 4.06673872e-02 -1.28201441e-02 28 3.10235088e-01 -4.03500862e-01 2.96517415e-01 | 3.10235088e-01 -4.03500862e-01 2.96517415e-01 29 1.66269104e-01 -7.12201752e-03 8.03372701e-02 | 1.66269104e-01 -7.12201752e-03 8.03372701e-02 30 8.29357986e-01 -4.63485973e-01 4.54253161e-01 | 8.29357986e-01 -4.63485973e-01 4.54253161e-01 31 -4.74291297e-01 2.52519224e-01 -2.19470575e-01 | -4.74291297e-01 2.52519224e-01 -2.19470575e-01 32 -6.13005804e-02 -6.58263758e-02 -1.02886689e-01 | -6.13005804e-02 -6.58263758e-02 -1.02886689e-01 33 -1.18413970e-01 1.71728237e-01 -9.29187165e-02 | -1.18413970e-01 1.71728237e-01 -9.29187165e-02 34 4.61825519e-01 -1.24749998e+00 6.37924948e-01 | 4.61825519e-01 -1.24749998e+00 6.37924948e-01 35 -3.62623133e-01 -6.46986832e-01 2.55799074e-01 | -3.62623133e-01 -6.46986832e-01 2.55799074e-01 36 8.19620410e-02 -2.46865195e-01 8.79270688e-02 | 8.19620410e-02 -2.46865195e-01 8.79270688e-02 37 -1.59058473e-01 -3.01999340e-01 3.20700636e-01 | -1.59058473e-01 -3.01999340e-01 3.20700636e-01 38 -3.15738345e-01 -1.52823111e-01 -1.94284010e-01 | -3.15738345e-01 -1.52823111e-01 -1.94284010e-01 39 -1.98542275e-01 -2.13594294e-01 5.15055134e-01 | -1.98542275e-01 -2.13594294e-01 5.15055134e-01 40 -5.96235912e-02 -5.89301756e-02 1.78744016e-02 | -5.96235912e-02 -5.89301756e-02 1.78744016e-02 41 -4.35332875e-01 6.93720544e-01 -3.94428912e-01 | -4.35332875e-01 6.93720544e-01 -3.94428912e-01 42 -5.26068745e-01 2.99937359e-01 1.09552814e-01 | -5.26068745e-01 2.99937359e-01 1.09552814e-01 43 1.85512601e-01 2.26490376e-01 1.38800965e-01 | 1.85512601e-01 2.26490376e-01 1.38800965e-01 44 4.65364951e-01 -8.63467661e-01 3.71472526e-01 | 4.65364951e-01 -8.63467661e-01 3.71472526e-01 45 5.32492574e-02 2.44523893e-02 6.63823033e-02 | 5.32492574e-02 2.44523893e-02 6.63823033e-02 46 9.34414723e-02 1.18443842e-01 -1.73525810e-01 | 9.34414723e-02 1.18443842e-01 -1.73525810e-01 47 1.96452816e-03 3.28548405e-02 1.62200152e-01 | 1.96452816e-03 3.28548405e-02 1.62200152e-01 48 -2.97082091e-01 -1.10454958e-01 -8.10748634e-02 | -2.97082091e-01 -1.10454958e-01 -8.10748634e-02 49 7.28027844e-02 1.14739262e-01 1.44286917e-01 | 7.28027844e-02 1.14739262e-01 1.44286917e-01 50 -2.87897620e-01 -3.11461922e-01 -3.47803216e-01 | -2.87897620e-01 -3.11461922e-01 -3.47803216e-01 51 2.28497971e-01 4.25109739e-01 3.40147612e-01 | 2.28497971e-01 4.25109739e-01 3.40147612e-01 52 3.75517878e-01 4.76023728e-01 -2.29652882e-01 | 3.75517878e-01 4.76023728e-01 -2.29652882e-01 53 -8.41408863e-02 5.85447801e-02 1.76119904e-01 | -8.41408863e-02 5.85447801e-02 1.76119904e-01 54 -1.52425230e-01 -3.93299711e-02 1.85868203e-02 | -1.52425230e-01 -3.93299711e-02 1.85868203e-02 55 1.18606327e-01 8.34501634e-02 5.95446122e-02 | 1.18606327e-01 8.34501634e-02 5.95446122e-02 56 2.71637247e-01 4.60716693e-01 -2.50932376e-01 | 2.71637247e-01 4.60716693e-01 -2.50932376e-01 57 4.51837256e-01 -5.02612582e-01 -8.93580850e-01 | 4.51837256e-01 -5.02612582e-01 -8.93580850e-01 58 5.11922188e-01 -1.26078152e-01 3.25762137e-01 | 5.11922188e-01 -1.26078152e-01 3.25762137e-01 59 2.55257330e-02 1.34909012e-02 1.08855787e-02 | 2.55257330e-02 1.34909012e-02 1.08855787e-02 60 1.73118178e-01 -1.39192099e-03 -1.24643919e-03 | 1.73118178e-01 -1.39192099e-03 -1.24643919e-03 61 6.12345401e-02 5.47695076e-02 6.46505021e-02 | 6.12345401e-02 5.47695076e-02 6.46505021e-02 62 -3.54860073e-01 7.33731829e-01 6.83613839e-01 | -3.54860073e-01 7.33731829e-01 6.83613839e-01 63 3.77686046e-02 8.09434063e-02 9.88959021e-02 | 3.77686046e-02 8.09434063e-02 9.88959021e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = He (Configuration in file "config-He.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [17, 35, 52, 39, 50, 38, 28, 20, 32, 47, 23, 16, 59, 36, 18, 60, 11, 0, 14, 24, 7, 37, 49, 10, 19, 53, 61, 31, 6, 48, 58, 27, 8, 45, 56, 1, 13, 21, 5, 3, 46, 57, 63, 51, 55, 33, 40, 9, 29, 22, 4, 43, 2, 25, 62, 44, 34, 41, 30, 12, 15, 26, 54, 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)) = -13.193942015 V(r_1,...,r_N) = -13.193942015 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 1.06148096e-01 8.64909569e-02 1.11623326e-01 | 1.06148096e-01 8.64909569e-02 1.11623326e-01 1 -2.25712448e-01 1.37677956e-01 -3.08999805e-01 | -2.25712448e-01 1.37677956e-01 -3.08999805e-01 2 -3.63778490e-01 -1.49450403e-01 5.74783953e-01 | -3.63778490e-01 -1.49450403e-01 5.74783953e-01 3 1.07386088e+00 -7.87872152e-01 -9.65959356e-01 | 1.07386088e+00 -7.87872152e-01 -9.65959356e-01 4 1.36056890e-01 5.69131573e-01 1.97675036e-01 | 1.36056890e-01 5.69131573e-01 1.97675036e-01 5 2.81736853e-01 -1.25761759e-02 -3.34933247e-01 | 2.81736853e-01 -1.25761759e-02 -3.34933247e-01 6 6.32741588e-01 -8.08971476e-02 -2.60179703e-01 | 6.32741588e-01 -8.08971476e-02 -2.60179703e-01 7 -1.17076010e-01 1.62228862e-01 1.43119668e-01 | -1.17076010e-01 1.62228862e-01 1.43119668e-01 8 5.05883236e-01 4.46011370e-01 3.91107971e-01 | 5.05883236e-01 4.46011370e-01 3.91107971e-01 9 -4.29301248e-01 -1.13216831e+00 5.01919258e-01 | -4.29301248e-01 -1.13216831e+00 5.01919258e-01 10 3.18081523e-01 5.88919129e-01 -4.67482783e-01 | 3.18081523e-01 5.88919129e-01 -4.67482783e-01 11 -1.83556427e-01 -1.83680483e-01 -6.77372091e-02 | -1.83556427e-01 -1.83680483e-01 -6.77372091e-02 12 -2.33425311e-01 3.07335511e-01 -3.17104636e-01 | -2.33425311e-01 3.07335511e-01 -3.17104636e-01 13 -3.40522724e-01 3.39535949e-01 4.11403267e-01 | -3.40522724e-01 3.39535949e-01 4.11403267e-01 14 -2.94378523e-01 -8.12833025e-02 2.23820038e-01 | -2.94378523e-01 -8.12833025e-02 2.23820038e-01 15 -4.40705273e-01 -8.21778042e-01 3.36953461e-01 | -4.40705273e-01 -8.21778042e-01 3.36953461e-01 16 3.99320952e-01 2.21601102e-01 2.44962733e-01 | 3.99320952e-01 2.21601102e-01 2.44962733e-01 17 2.70127962e-01 -1.41826812e-01 -3.67792996e-01 | 2.70127962e-01 -1.41826812e-01 -3.67792996e-01 18 -1.42672231e-01 -2.61883930e-01 6.39139845e-01 | -1.42672231e-01 -2.61883930e-01 6.39139845e-01 19 -1.94133331e-02 -3.53045985e-01 5.19771485e-02 | -1.94133331e-02 -3.53045985e-01 5.19771485e-02 20 -1.23881362e+00 1.42311002e+00 7.72795450e-01 | -1.23881362e+00 1.42311002e+00 7.72795450e-01 21 5.56636387e-01 -8.75701857e-02 -2.44054281e-01 | 5.56636387e-01 -8.75701857e-02 -2.44054281e-01 22 5.38552675e-01 4.53956248e-02 5.08501075e-01 | 5.38552675e-01 4.53956248e-02 5.08501075e-01 23 -1.80074094e-01 -5.69411674e-01 -1.26641793e-01 | -1.80074094e-01 -5.69411674e-01 -1.26641793e-01 24 -1.08017182e-01 -1.04524398e-01 2.76733874e-01 | -1.08017182e-01 -1.04524398e-01 2.76733874e-01 25 3.07533673e-01 1.79017936e-01 -2.06929604e-01 | 3.07533673e-01 1.79017936e-01 -2.06929604e-01 26 -2.25100774e-01 -1.04108780e-01 6.84565232e-01 | -2.25100774e-01 -1.04108780e-01 6.84565232e-01 27 -1.46893795e-01 -1.68157826e-01 -2.87934348e-01 | -1.46893795e-01 -1.68157826e-01 -2.87934348e-01 28 1.97388958e-01 6.63006531e-01 -3.83410246e-01 | 1.97388958e-01 6.63006531e-01 -3.83410246e-01 29 -1.61108176e-01 1.31622766e-01 1.06039897e-01 | -1.61108176e-01 1.31622766e-01 1.06039897e-01 30 -7.79901300e-02 -6.83816209e-02 5.12516575e-01 | -7.79901300e-02 -6.83816209e-02 5.12516575e-01 31 -1.24598804e-01 -3.20080964e-01 -2.03719948e-01 | -1.24598804e-01 -3.20080964e-01 -2.03719948e-01 32 1.79555835e-01 7.86151519e-02 1.00267421e-01 | 1.79555835e-01 7.86151519e-02 1.00267421e-01 33 2.31867214e-01 3.30919635e-01 3.58285200e-01 | 2.31867214e-01 3.30919635e-01 3.58285200e-01 34 7.96684486e-02 -1.85453927e-01 3.91697263e-01 | 7.96684486e-02 -1.85453927e-01 3.91697263e-01 35 -3.14007025e-01 -3.91275666e-02 2.20875516e-02 | -3.14007025e-01 -3.91275666e-02 2.20875516e-02 36 -4.97918403e-03 5.52902430e-01 -3.99587541e-01 | -4.97918403e-03 5.52902430e-01 -3.99587541e-01 37 -1.99793331e-01 1.36253683e-01 -2.45146737e-01 | -1.99793331e-01 1.36253683e-01 -2.45146737e-01 38 5.02156736e-01 1.00920405e-01 1.62407073e-01 | 5.02156736e-01 1.00920405e-01 1.62407073e-01 39 1.17778666e-01 -1.90895703e-01 -6.12464501e-01 | 1.17778666e-01 -1.90895703e-01 -6.12464501e-01 40 2.50216536e-01 2.23573296e-01 1.99749758e-01 | 2.50216536e-01 2.23573296e-01 1.99749758e-01 41 1.63523323e-01 -3.34074637e-01 -2.24633716e-02 | 1.63523323e-01 -3.34074637e-01 -2.24633716e-02 42 3.39541133e-01 -3.71001835e-01 -5.40057582e-02 | 3.39541133e-01 -3.71001835e-01 -5.40057582e-02 43 -4.64273788e-01 -3.46500109e-01 -1.84871535e-01 | -4.64273788e-01 -3.46500109e-01 -1.84871535e-01 44 -1.03744079e-01 6.17948014e-01 -4.42599106e-01 | -1.03744079e-01 6.17948014e-01 -4.42599106e-01 45 -7.74350929e-02 2.18253359e-02 -1.00973426e-01 | -7.74350929e-02 2.18253359e-02 -1.00973426e-01 46 -8.70513901e-02 -1.50357790e-01 8.68475309e-02 | -8.70513901e-02 -1.50357790e-01 8.68475309e-02 47 -1.52210828e-02 3.12361108e-01 -4.50825046e-01 | -1.52210828e-02 3.12361108e-01 -4.50825046e-01 48 2.78090986e-01 -9.52898946e-02 -1.52039904e-01 | 2.78090986e-01 -9.52898946e-02 -1.52039904e-01 49 2.94646951e-02 1.12546235e-02 -9.61390149e-02 | 2.94646951e-02 1.12546235e-02 -9.61390149e-02 50 -3.40540904e-01 4.35791503e-01 -2.37018886e-01 | -3.40540904e-01 4.35791503e-01 -2.37018886e-01 51 1.93143474e-01 -5.63956898e-01 4.10434521e-01 | 1.93143474e-01 -5.63956898e-01 4.10434521e-01 52 3.84082653e-02 2.17945322e-02 2.66659801e-01 | 3.84082653e-02 2.17945322e-02 2.66659801e-01 53 1.84651606e-01 -7.54757070e-02 -5.60025562e-01 | 1.84651606e-01 -7.54757070e-02 -5.60025562e-01 54 3.17795229e-01 1.71508451e-01 1.70131813e-01 | 3.17795229e-01 1.71508451e-01 1.70131813e-01 55 -2.41183412e-01 -3.16865992e-01 -3.10920715e-01 | -2.41183412e-01 -3.16865992e-01 -3.10920715e-01 56 1.94536353e-01 2.86884854e-01 9.37963954e-02 | 1.94536353e-01 2.86884854e-01 9.37963954e-02 57 -5.52085273e-01 -1.08410388e-01 -2.14523209e-01 | -5.52085273e-01 -1.08410388e-01 -2.14523209e-01 58 7.67477363e-02 2.92005474e-01 3.80386643e-02 | 7.67477363e-02 2.92005474e-01 3.80386643e-02 59 -2.15308989e-01 -3.90432671e-01 -3.18800107e-01 | -2.15308989e-01 -3.90432671e-01 -3.18800107e-01 60 -4.28308474e-03 6.13977443e-02 3.80083058e-01 | -4.28308474e-03 6.13977443e-02 3.80083058e-01 61 -2.62670385e-01 -4.49410922e-01 -2.92937239e-01 | -2.62670385e-01 -4.49410922e-01 -2.92937239e-01 62 -5.65500239e-01 8.89107527e-02 -1.31902210e-01 | -5.65500239e-01 8.89107527e-02 -1.31902210e-01 63 -5.39219096e-08 -4.04182392e-08 -3.36142789e-08 | -5.39219096e-08 -4.04182392e-08 -3.36142789e-08 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [39, 23, 14, 37, 24, 9, 17, 8, 7, 5, 59, 22, 60, 45, 2, 62, 38, 6, 30, 21, 48, 19, 11, 1, 4, 51, 52, 58, 31, 50, 18, 28, 54, 61, 41, 63, 49, 3, 16, 0, 44, 34, 53, 46, 40, 13, 43, 55, 20, 36, 29, 25, 26, 42, 32, 47, 57, 56, 27, 10, 12, 33, 15, 35] 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)) = -74.817963711 V(r_1,...,r_N) = -74.817963711 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 -1.27350189e+01 -1.57175809e+01 -5.58018631e+00 | -1.27350189e+01 -1.57175809e+01 -5.58018631e+00 1 -1.22994541e+01 1.17916873e+01 2.15891532e+01 | -1.22994541e+01 1.17916873e+01 2.15891532e+01 2 2.73890867e+01 7.86039086e+00 -1.55234087e+01 | 2.73890867e+01 7.86039086e+00 -1.55234087e+01 3 -7.46272681e+00 -3.40109415e+00 2.68340172e+00 | -7.46272681e+00 -3.40109415e+00 2.68340172e+00 4 -9.06235979e+00 -9.77933786e+00 -7.44341716e+00 | -9.06235979e+00 -9.77933786e+00 -7.44341716e+00 5 -7.79320034e-01 -6.23149889e+00 1.21923231e+01 | -7.79320034e-01 -6.23149889e+00 1.21923231e+01 6 -1.48063577e+01 -4.55433660e+00 -7.31518618e+00 | -1.48063577e+01 -4.55433660e+00 -7.31518618e+00 7 -4.38786790e+00 -1.14356905e+01 2.63617895e+00 | -4.38786790e+00 -1.14356905e+01 2.63617895e+00 8 -2.62879676e+00 4.40616617e-01 1.20711121e+00 | -2.62879676e+00 4.40616617e-01 1.20711121e+00 9 -1.35766664e+01 -8.49084026e-01 1.33176943e+01 | -1.35766664e+01 -8.49084026e-01 1.33176943e+01 10 1.46222410e+01 3.05448256e+00 -8.76216561e+00 | 1.46222410e+01 3.05448256e+00 -8.76216561e+00 11 1.74378319e+01 -1.06315040e+01 -1.59716211e+01 | 1.74378319e+01 -1.06315040e+01 -1.59716211e+01 12 -6.64630822e+00 -1.41532511e+01 -4.80788135e+00 | -6.64630822e+00 -1.41532511e+01 -4.80788135e+00 13 1.01861403e+01 9.64719611e+00 -1.37084300e+01 | 1.01861403e+01 9.64719611e+00 -1.37084300e+01 14 1.57323228e+01 6.03881695e+00 7.38088376e+00 | 1.57323228e+01 6.03881695e+00 7.38088376e+00 15 -1.43016016e+01 7.88189249e+00 -2.09031249e+00 | -1.43016016e+01 7.88189249e+00 -2.09031249e+00 16 1.94845489e+00 -1.13058750e+00 2.97568800e+00 | 1.94845489e+00 -1.13058750e+00 2.97568800e+00 17 -3.49663183e+00 4.93758573e+00 -3.01041468e+00 | -3.49663183e+00 4.93758573e+00 -3.01041468e+00 18 -8.21711824e+00 -4.51570931e+00 -3.84254326e+00 | -8.21711824e+00 -4.51570931e+00 -3.84254326e+00 19 4.29299208e+00 1.09936809e+01 -1.20891059e+00 | 4.29299208e+00 1.09936809e+01 -1.20891059e+00 20 4.63344954e+00 6.87711098e+00 3.35731706e+00 | 4.63344954e+00 6.87711098e+00 3.35731706e+00 21 -4.88599064e+00 2.92268449e+01 -2.03274865e+01 | -4.88599064e+00 2.92268449e+01 -2.03274865e+01 22 -6.64917845e-01 -2.22989188e+00 -2.94068414e+00 | -6.64917845e-01 -2.22989188e+00 -2.94068414e+00 23 -1.35992538e+01 1.83835736e+01 -1.48351624e+01 | -1.35992538e+01 1.83835736e+01 -1.48351624e+01 24 5.31187151e+00 1.32164894e+01 -1.68282552e+01 | 5.31187151e+00 1.32164894e+01 -1.68282552e+01 25 -1.43087354e+01 1.39370086e+01 -7.90406935e+00 | -1.43087354e+01 1.39370086e+01 -7.90406935e+00 26 -3.35723884e+00 -2.82699875e+00 -1.16694177e+01 | -3.35723884e+00 -2.82699875e+00 -1.16694177e+01 27 3.48448946e+00 3.17781837e+00 9.88784135e+00 | 3.48448946e+00 3.17781837e+00 9.88784135e+00 28 -7.33143874e+00 -9.83559374e+00 2.74668868e+01 | -7.33143874e+00 -9.83559374e+00 2.74668868e+01 29 1.00905608e+01 -1.58106921e+01 -7.73496766e+00 | 1.00905608e+01 -1.58106921e+01 -7.73496766e+00 30 -7.76982961e+00 -1.64839083e+01 -4.63662708e+00 | -7.76982961e+00 -1.64839083e+01 -4.63662708e+00 31 6.31516676e+00 1.27142262e+01 3.35680915e+00 | 6.31516676e+00 1.27142262e+01 3.35680915e+00 32 -6.84300348e+00 -4.53636227e+00 -1.26139106e+01 | -6.84300348e+00 -4.53636227e+00 -1.26139106e+01 33 4.47266302e+00 4.07442535e+00 7.31628046e+00 | 4.47266302e+00 4.07442535e+00 7.31628046e+00 34 -2.07767715e+01 -1.32715783e+01 -3.44351677e+00 | -2.07767715e+01 -1.32715783e+01 -3.44351677e+00 35 1.37201484e+01 7.80781065e-01 4.34731056e+00 | 1.37201484e+01 7.80781065e-01 4.34731056e+00 36 -8.01806827e+00 -1.21956310e+01 -1.26310636e+01 | -8.01806827e+00 -1.21956310e+01 -1.26310636e+01 37 1.07145814e+01 1.21016187e+01 1.56328437e+01 | 1.07145814e+01 1.21016187e+01 1.56328437e+01 38 -6.69196518e-01 -3.83513346e+01 -1.58977509e+01 | -6.69196518e-01 -3.83513346e+01 -1.58977509e+01 39 -3.20575173e+00 3.93394790e+01 1.95853739e+01 | -3.20575173e+00 3.93394790e+01 1.95853739e+01 40 1.77498642e+00 1.53824183e-01 -4.70337035e-01 | 1.77498642e+00 1.53824183e-01 -4.70337035e-01 41 -2.59442891e+01 1.27643489e+01 -1.48808095e+01 | -2.59442891e+01 1.27643489e+01 -1.48808095e+01 42 -6.52142924e-01 -2.16104990e+01 2.27627104e+00 | -6.52142924e-01 -2.16104990e+01 2.27627104e+00 43 1.20930462e+01 1.56125650e+01 1.91509758e+01 | 1.20930462e+01 1.56125650e+01 1.91509758e+01 44 2.29736598e+01 -1.65918463e+01 -2.94160327e-01 | 2.29736598e+01 -1.65918463e+01 -2.94160327e-01 45 5.27513194e+00 6.38167126e+00 1.46455542e+01 | 5.27513194e+00 6.38167126e+00 1.46455542e+01 46 -9.61878441e+00 -1.24831282e+01 -7.18516667e+00 | -9.61878441e+00 -1.24831282e+01 -7.18516667e+00 47 9.74553649e+00 9.37683515e+00 8.52882992e+00 | 9.74553649e+00 9.37683515e+00 8.52882992e+00 48 -1.46030303e+01 -1.61792013e+01 -1.43825324e+01 | -1.46030303e+01 -1.61792013e+01 -1.43825324e+01 49 1.52518073e+01 -2.34660238e+00 1.33312962e+01 | 1.52518073e+01 -2.34660238e+00 1.33312962e+01 50 1.81655181e+01 -1.22504808e+01 6.99717630e-01 | 1.81655181e+01 -1.22504808e+01 6.99717630e-01 51 6.21468875e+00 4.00573255e+00 3.69259445e+00 | 6.21468875e+00 4.00573255e+00 3.69259445e+00 52 2.35723449e+00 2.21570649e+00 -8.78322398e-01 | 2.35723449e+00 2.21570649e+00 -8.78322398e-01 53 -1.20104614e+00 3.26435782e+00 1.10583544e+00 | -1.20104614e+00 3.26435782e+00 1.10583544e+00 54 -6.74653324e+00 6.37139351e+00 1.22026930e+01 | -6.74653324e+00 6.37139351e+00 1.22026930e+01 55 6.51345740e-01 -2.80707660e+00 -1.92914936e+00 | 6.51345740e-01 -2.80707660e+00 -1.92914936e+00 56 1.59062526e+01 -1.24490530e+01 9.38080200e+00 | 1.59062526e+01 -1.24490530e+01 9.38080200e+00 57 2.48640934e+00 -7.09456754e+00 -1.25779519e+01 | 2.48640934e+00 -7.09456754e+00 -1.25779519e+01 58 -1.10158574e+01 9.06120664e+00 1.16695912e+01 | -1.10158574e+01 9.06120664e+00 1.16695912e+01 59 1.62883232e+00 2.18237042e+00 3.13914763e+00 | 1.62883232e+00 2.18237042e+00 3.13914763e+00 60 -4.23663205e-01 -8.47298535e+00 -7.88076644e+00 | -4.23663205e-01 -8.47298535e+00 -7.88076644e+00 61 1.03250459e+01 3.30953017e+00 1.25825207e+01 | 1.03250459e+01 3.30953017e+00 1.25825207e+01 62 -4.71092794e+00 1.77056551e+01 1.23774249e+01 | -4.71092794e+00 1.77056551e+01 1.23774249e+01 63 1.54520321e+00 1.34618331e+00 1.49023394e+00 | 1.54520321e+00 1.34618331e+00 1.49023394e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = H He W (Configuration in file "config-HHeW.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [23, 47, 11, 46, 5, 4, 62, 9, 41, 7, 51, 2, 37, 25, 30, 58, 34, 39, 63, 45, 54, 48, 49, 0, 43, 13, 27, 26, 36, 32, 14, 38, 29, 53, 16, 56, 28, 12, 31, 17, 50, 8, 61, 24, 57, 19, 3, 1, 21, 22, 40, 10, 60, 33, 20, 55, 35, 44, 15, 59, 52, 42, 6, 18] 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)) = 24.5050714043 V(r_1,...,r_N) = 24.5050714043 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 8.70565625e-03 2.94478340e-02 4.97005672e-02 | 8.70565625e-03 2.94478340e-02 4.97005672e-02 1 -1.19571124e+00 -1.08873133e+00 2.08988364e+00 | -1.19571124e+00 -1.08873133e+00 2.08988364e+00 2 1.53826910e+00 1.42660424e+00 -2.15742153e+00 | 1.53826910e+00 1.42660424e+00 -2.15742153e+00 3 1.11649651e+00 1.27726601e+01 -7.88824838e+00 | 1.11649651e+00 1.27726601e+01 -7.88824838e+00 4 -2.54563288e+00 -4.03634563e+00 4.39836693e-04 | -2.54563288e+00 -4.03634563e+00 4.39836693e-04 5 -5.36104471e+00 3.14443736e+00 -1.31001173e+01 | -5.36104471e+00 3.14443736e+00 -1.31001173e+01 6 1.37141629e-01 -5.99741651e-02 6.99774755e-04 | 1.37141629e-01 -5.99741651e-02 6.99774755e-04 7 -2.53688978e-01 1.23644140e-01 5.37739219e-01 | -2.53688978e-01 1.23644140e-01 5.37739219e-01 8 6.41955737e-02 1.36689855e-01 4.99017181e-02 | 6.41955737e-02 1.36689855e-01 4.99017181e-02 9 -6.99575717e-01 -1.80544258e+00 -5.05925312e-01 | -6.99575717e-01 -1.80544258e+00 -5.05925312e-01 10 -3.64655720e+01 -1.76939803e+01 -1.21890461e+01 | -3.64655720e+01 -1.76939803e+01 -1.21890461e+01 11 3.68543273e+01 1.84936696e+01 1.23327220e+01 | 3.68543273e+01 1.84936696e+01 1.23327220e+01 12 -6.87569686e-02 -7.26350590e-02 -1.29721249e-01 | -6.87569686e-02 -7.26350590e-02 -1.29721249e-01 13 -8.72656593e-01 7.30667930e-01 1.35028265e+00 | -8.72656593e-01 7.30667930e-01 1.35028265e+00 14 1.97485269e+00 -7.49167448e+00 9.09871029e+00 | 1.97485269e+00 -7.49167448e+00 9.09871029e+00 15 1.45965945e-02 3.85120314e-01 1.01818020e+00 | 1.45965945e-02 3.85120314e-01 1.01818020e+00 16 -4.95619026e-01 -5.31639345e-01 -1.89308919e-01 | -4.95619026e-01 -5.31639345e-01 -1.89308919e-01 17 -8.74898079e-01 -2.65700955e+00 1.02487185e+00 | -8.74898079e-01 -2.65700955e+00 1.02487185e+00 18 3.44431187e+00 3.68216783e+00 6.17787383e-01 | 3.44431187e+00 3.68216783e+00 6.17787383e-01 19 -1.50629672e+01 1.10486221e+01 -5.74929018e+00 | -1.50629672e+01 1.10486221e+01 -5.74929018e+00 20 4.28166094e-02 -6.64317451e-02 1.70125509e-01 | 4.28166094e-02 -6.64317451e-02 1.70125509e-01 21 -1.67638575e+01 -5.57197314e+00 1.40425209e+01 | -1.67638575e+01 -5.57197314e+00 1.40425209e+01 22 -1.40471990e-01 1.03495133e-01 1.35513798e-01 | -1.40471990e-01 1.03495133e-01 1.35513798e-01 23 -2.79677874e+01 2.28531500e+01 -2.79151033e+01 | -2.79677874e+01 2.28531500e+01 -2.79151033e+01 24 1.19687514e-01 2.02221168e-01 -4.16734146e-01 | 1.19687514e-01 2.02221168e-01 -4.16734146e-01 25 1.18010045e+01 -1.79231613e+01 -1.67387057e+01 | 1.18010045e+01 -1.79231613e+01 -1.67387057e+01 26 -4.37337886e-01 -2.70799255e-01 -5.19175092e-01 | -4.37337886e-01 -2.70799255e-01 -5.19175092e-01 27 4.58676242e-01 3.06194222e-01 4.88369945e-01 | 4.58676242e-01 3.06194222e-01 4.88369945e-01 28 1.03410518e+01 -8.26344777e+00 5.94000786e+00 | 1.03410518e+01 -8.26344777e+00 5.94000786e+00 29 1.58795707e+00 2.68443960e+00 2.34233860e+00 | 1.58795707e+00 2.68443960e+00 2.34233860e+00 30 4.89141180e+00 1.57424501e+01 2.44075498e-01 | 4.89141180e+00 1.57424501e+01 2.44075498e-01 31 9.42956001e-02 1.88836689e-01 1.82118704e-01 | 9.42956001e-02 1.88836689e-01 1.82118704e-01 32 -3.32154550e-01 2.28261090e-01 2.23900240e-01 | -3.32154550e-01 2.28261090e-01 2.23900240e-01 33 -8.28464999e+00 2.49992974e+00 7.74958752e-01 | -8.28464999e+00 2.49992974e+00 7.74958752e-01 34 1.21097526e-02 2.03680119e-02 -1.01135303e-03 | 1.21097526e-02 2.03680119e-02 -1.01135303e-03 35 -2.56340590e+00 1.14276696e+01 -1.19825136e+01 | -2.56340590e+00 1.14276696e+01 -1.19825136e+01 36 9.70052093e+00 -1.85845033e+00 -2.41772225e+00 | 9.70052093e+00 -1.85845033e+00 -2.41772225e+00 37 2.71739497e-01 -6.10769075e-01 1.87100622e+00 | 2.71739497e-01 -6.10769075e-01 1.87100622e+00 38 8.86061643e-02 -9.43321205e-02 -2.27405159e-03 | 8.86061643e-02 -9.43321205e-02 -2.27405159e-03 39 -1.42787262e-01 -1.01902787e-01 1.26923464e-01 | -1.42787262e-01 -1.01902787e-01 1.26923464e-01 40 4.09197855e+00 -2.21116412e+00 1.35724125e+01 | 4.09197855e+00 -2.21116412e+00 1.35724125e+01 41 -4.74857512e-01 -7.01744385e-01 4.00391756e-01 | -4.74857512e-01 -7.01744385e-01 4.00391756e-01 42 6.40603302e-01 8.28902979e-01 -3.23539300e-01 | 6.40603302e-01 8.28902979e-01 -3.23539300e-01 43 6.66818669e-02 6.92879400e-03 -2.43959848e-02 | 6.66818669e-02 6.92879400e-03 -2.43959848e-02 44 -4.10505885e+00 -1.08233436e+01 -8.09430652e+00 | -4.10505885e+00 -1.08233436e+01 -8.09430652e+00 45 4.04929726e+00 1.18328193e+01 5.72145940e+00 | 4.04929726e+00 1.18328193e+01 5.72145940e+00 46 -2.29312794e+00 -1.25145771e+01 7.34808473e+00 | -2.29312794e+00 -1.25145771e+01 7.34808473e+00 47 3.76528454e+00 9.65067255e-01 2.19556583e+00 | 3.76528454e+00 9.65067255e-01 2.19556583e+00 48 3.01443198e-01 -1.63125725e-02 -6.07889195e-01 | 3.01443198e-01 -1.63125725e-02 -6.07889195e-01 49 -1.97953661e-01 -1.28783392e-01 -1.22291199e-01 | -1.97953661e-01 -1.28783392e-01 -1.22291199e-01 50 2.25069530e+01 -2.63509104e+01 1.78644378e+01 | 2.25069530e+01 -2.63509104e+01 1.78644378e+01 51 4.42071332e+00 2.87055387e+00 1.15694815e+01 | 4.42071332e+00 2.87055387e+00 1.15694815e+01 52 -1.20915711e-01 -8.02684801e-01 -5.94477060e-02 | -1.20915711e-01 -8.02684801e-01 -5.94477060e-02 53 -8.23957233e+00 -8.48617515e+00 1.25694083e+00 | -8.23957233e+00 -8.48617515e+00 1.25694083e+00 54 -2.15402700e-01 -5.18012743e-02 -2.18433935e-01 | -2.15402700e-01 -5.18012743e-02 -2.18433935e-01 55 1.62828061e+00 -3.70569090e-01 -1.67834376e+00 | 1.62828061e+00 -3.70569090e-01 -1.67834376e+00 56 1.34833880e-01 -4.95342277e-01 -1.92315874e-01 | 1.34833880e-01 -4.95342277e-01 -1.92315874e-01 57 1.63976790e-02 -1.58583630e-01 -3.05591397e-01 | 1.63976790e-02 -1.58583630e-01 -3.05591397e-01 58 4.17385824e-01 -5.52964513e-03 -2.59081007e-01 | 4.17385824e-01 -5.52964513e-03 -2.59081007e-01 59 -1.00088957e-01 -1.66463588e-01 -1.51408412e-01 | -1.00088957e-01 -1.66463588e-01 -1.51408412e-01 60 -1.67891618e+00 2.09869245e+00 4.90534676e-01 | -1.67891618e+00 2.09869245e+00 4.90534676e-01 61 8.70784924e-01 8.45654405e-01 8.56498598e-01 | 8.70784924e-01 8.45654405e-01 8.56498598e-01 62 9.26521815e+00 9.11207031e+00 -7.88202051e-01 | 9.26521815e+00 9.11207031e+00 -7.88202051e-01 63 1.21583925e+00 -3.30875112e+00 -1.26102139e+00 | 1.21583925e+00 -3.30875112e+00 -1.26102139e+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.