Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2022-08-01 18:10:08) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 Supported species : Co Cr Fe Mn Ni random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Co (Configuration in file "config-Co.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [59, 33, 48, 4, 3, 45, 27, 44, 61, 32, 15, 41, 43, 19, 30, 10, 46, 28, 26, 13, 50, 25, 24, 49, 22, 21, 18, 6, 17, 58, 14, 47, 9, 1, 60, 53, 57, 62, 54, 51, 55, 11, 52, 12, 7, 5, 16, 31, 2, 23, 20, 39, 42, 35, 38, 40, 63, 36, 29, 0, 34, 8, 37, 56] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 2907.3334796574486 V(r_1,...,r_N) = 2907.33347965744 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 -1.68554380e+02 -7.43323037e+01 -5.04796997e+01 | -1.68554380e+02 -7.43323037e+01 -5.04796997e+01 1 1.63214932e+02 7.33156420e+01 4.62887859e+01 | 1.63214932e+02 7.33156420e+01 4.62887859e+01 2 6.95482843e-01 6.05340835e+00 -3.23583944e+00 | 6.95482843e-01 6.05340835e+00 -3.23583944e+00 3 1.38145766e+01 -1.80900098e+01 -4.62322590e+01 | 1.38145766e+01 -1.80900098e+01 -4.62322590e+01 4 -1.76197949e+02 -1.54867399e+02 -1.19616616e+02 | -1.76197949e+02 -1.54867399e+02 -1.19616616e+02 5 1.75029854e+02 1.51384844e+02 1.22712126e+02 | 1.75029854e+02 1.51384844e+02 1.22712126e+02 6 8.23230891e-01 -1.17720265e-01 1.80686466e-01 | 8.23230891e-01 -1.17720265e-01 1.80686466e-01 7 -2.14152387e+03 3.93356637e+03 -2.02289925e+03 | -2.14152387e+03 3.93356637e+03 -2.02289925e+03 8 -4.69752156e-01 -2.76409122e-01 -9.90285755e-01 | -4.69752156e-01 -2.76409122e-01 -9.90285755e-01 9 -4.59508699e+01 4.43123805e+01 -1.86510325e+01 | -4.59508699e+01 4.43123805e+01 -1.86510325e+01 10 -7.98615597e+01 -1.07068846e+02 -1.03565421e+02 | -7.98615597e+01 -1.07068846e+02 -1.03565421e+02 11 7.94193545e+01 1.06957077e+02 1.03800856e+02 | 7.94193545e+01 1.06957077e+02 1.03800856e+02 12 2.22809621e+01 -7.40484316e+01 -1.65304689e+01 | 2.22809621e+01 -7.40484316e+01 -1.65304689e+01 13 7.39137923e+01 -8.03697862e+00 -3.83727428e+01 | 7.39137923e+01 -8.03697862e+00 -3.83727428e+01 14 -6.93674918e+00 -3.13244350e+00 -7.36461581e+00 | -6.93674918e+00 -3.13244350e+00 -7.36461581e+00 15 9.47509699e+00 4.31789625e+00 5.36600771e+00 | 9.47509699e+00 4.31789625e+00 5.36600771e+00 16 -1.66156860e-01 -5.31717263e-01 -2.23640203e-01 | -1.66156860e-01 -5.31717263e-01 -2.23640203e-01 17 -6.37066724e-01 -7.44396534e+00 -3.97001764e-01 | -6.37066724e-01 -7.44396534e+00 -3.97001764e-01 18 -1.62077251e+00 -1.69607066e-01 -8.96415395e+00 | -1.62077251e+00 -1.69607066e-01 -8.96415395e+00 19 -1.55894468e+03 9.56755966e+02 -1.05577071e+03 | -1.55894468e+03 9.56755966e+02 -1.05577071e+03 20 3.88817606e+02 2.98421334e+02 -3.97105155e+02 | 3.88817606e+02 2.98421334e+02 -3.97105155e+02 21 -8.81121013e+00 -3.53813261e+01 2.34509647e+01 | -8.81121013e+00 -3.53813261e+01 2.34509647e+01 22 -1.60039287e-02 -1.20055928e+01 -3.42149100e+01 | -1.60039287e-02 -1.20055928e+01 -3.42149100e+01 23 -3.14600615e+00 2.00928173e+01 3.69050603e+01 | -3.14600615e+00 2.00928173e+01 3.69050603e+01 24 -2.68596882e+00 -2.68860984e+00 -4.23903938e+00 | -2.68596882e+00 -2.68860984e+00 -4.23903938e+00 25 -6.32576931e+02 5.36586260e+02 -5.10352084e+02 | -6.32576931e+02 5.36586260e+02 -5.10352084e+02 26 -8.90393436e-01 -6.33308832e-01 -3.67261393e-01 | -8.90393436e-01 -6.33308832e-01 -3.67261393e-01 27 4.01727411e-01 -1.11147110e-01 9.84849779e-01 | 4.01727411e-01 -1.11147110e-01 9.84849779e-01 28 6.07254443e+02 -5.57890632e+02 4.79053090e+02 | 6.07254443e+02 -5.57890632e+02 4.79053090e+02 29 5.11454819e+01 -4.14932758e+00 2.02565988e+01 | 5.11454819e+01 -4.14932758e+00 2.02565988e+01 30 1.56683492e+03 -9.16975596e+02 1.02293151e+03 | 1.56683492e+03 -9.16975596e+02 1.02293151e+03 31 -5.10761003e+01 9.01339675e+00 -7.91863179e+00 | -5.10761003e+01 9.01339675e+00 -7.91863179e+00 32 -2.15167554e+02 -9.28694207e+02 -9.59311502e+02 | -2.15167554e+02 -9.28694207e+02 -9.59311502e+02 33 2.13972307e+02 9.27220547e+02 9.60227710e+02 | 2.13972307e+02 9.27220547e+02 9.60227710e+02 34 1.75463837e+03 -4.22686540e+03 2.45660693e+03 | 1.75463837e+03 -4.22686540e+03 2.45660693e+03 35 -2.25899824e+02 -1.88972769e+02 3.06583447e+02 | -2.25899824e+02 -1.88972769e+02 3.06583447e+02 36 -7.38830837e+00 -1.92958262e+00 -3.37587849e+00 | -7.38830837e+00 -1.92958262e+00 -3.37587849e+00 37 6.16499931e+00 1.40210607e+00 3.62733429e+00 | 6.16499931e+00 1.40210607e+00 3.62733429e+00 38 -3.66795245e+03 -2.11672932e+03 -2.18813024e+03 | -3.66795245e+03 -2.11672932e+03 -2.18813024e+03 39 8.98793901e+02 -1.06427206e+03 4.71157235e+03 | 8.98793901e+02 -1.06427206e+03 4.71157235e+03 40 4.03674372e+00 -1.43737642e+00 6.06427451e+00 | 4.03674372e+00 -1.43737642e+00 6.06427451e+00 41 -5.28434084e+02 8.52702171e+02 -4.60469180e+02 | -5.28434084e+02 8.52702171e+02 -4.60469180e+02 42 -2.21354723e+02 -6.26539909e+02 -5.54406583e+02 | -2.21354723e+02 -6.26539909e+02 -5.54406583e+02 43 1.76182267e+02 6.68856888e+02 6.24323916e+02 | 1.76182267e+02 6.68856888e+02 6.24323916e+02 44 5.37404326e+02 -8.68884046e+02 4.53608579e+02 | 5.37404326e+02 -8.68884046e+02 4.53608579e+02 45 -3.99719296e-01 6.60182953e-02 -4.72484457e-01 | -3.99719296e-01 6.60182953e-02 -4.72484457e-01 46 -1.18592620e+01 -1.09001821e+01 -6.56411699e+00 | -1.18592620e+01 -1.09001821e+01 -6.56411699e+00 47 4.90564415e+00 1.95066201e+01 1.94160135e+01 | 4.90564415e+00 1.95066201e+01 1.94160135e+01 48 -1.69918437e+01 -1.23123059e+00 5.79102621e+00 | -1.69918437e+01 -1.23123059e+00 5.79102621e+00 49 1.46763053e+02 -2.10104506e+02 -2.66712564e+02 | 1.46763053e+02 -2.10104506e+02 -2.66712564e+02 50 -5.03717842e+00 -6.55882924e+00 -1.04801612e+01 | -5.03717842e+00 -6.55882924e+00 -1.04801612e+01 51 5.75349342e+00 5.40882273e+00 9.81217490e+00 | 5.75349342e+00 5.40882273e+00 9.81217490e+00 52 2.76942578e+03 3.18150137e+03 -2.52467124e+03 | 2.76942578e+03 3.18150137e+03 -2.52467124e+03 53 -9.89474859e+00 -1.04832406e+01 1.35347128e+01 | -9.89474859e+00 -1.04832406e+01 1.35347128e+01 54 -1.44295877e+02 2.18685339e+02 2.73343399e+02 | -1.44295877e+02 2.18685339e+02 2.73343399e+02 55 1.95332001e-01 -1.25164500e-01 -1.63097175e-01 | 1.95332001e-01 -1.25164500e-01 -1.63097175e-01 56 2.17509984e+02 1.95038567e+02 -3.07867360e+02 | 2.17509984e+02 1.95038567e+02 -3.07867360e+02 57 6.14475655e+02 -1.08506803e+03 -1.24486901e+03 | 6.14475655e+02 -1.08506803e+03 -1.24486901e+03 58 3.63034171e+01 2.04666645e+01 3.87543853e+01 | 3.63034171e+01 2.04666645e+01 3.87543853e+01 59 -2.61951250e-01 -3.11457976e-01 -1.18568781e-02 | -2.61951250e-01 -3.11457976e-01 -1.18568781e-02 60 -3.45303145e+00 -6.74897337e+00 -1.29339264e+01 | -3.45303145e+00 -6.74897337e+00 -1.29339264e+01 61 3.74300080e+00 6.66275697e+00 1.29773467e+01 | 3.74300080e+00 6.66275697e+00 1.29773467e+01 62 -6.04873355e+02 1.09590777e+03 1.23006694e+03 | -6.04873355e+02 1.09590777e+03 1.23006694e+03 63 -5.94149568e-02 -3.95380586e-01 -3.11063377e-01 | -5.94149568e-02 -3.95380586e-01 -3.11063377e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cr (Configuration in file "config-Cr.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [53, 59, 7, 23, 8, 36, 55, 2, 4, 20, 17, 35, 37, 34, 41, 48, 57, 10, 60, 33, 9, 29, 63, 3, 25, 24, 47, 56, 30, 21, 28, 52, 62, 19, 13, 11, 5, 12, 46, 40, 39, 14, 58, 49, 61, 50, 38, 26, 15, 43, 45, 54, 31, 0, 51, 6, 27, 16, 42, 1, 18, 44, 32, 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)) = 11046.694256228075 V(r_1,...,r_N) = 11046.694256228078 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 -1.65092166e+03 -2.19595533e+03 -1.76320305e+03 | -1.65092166e+03 -2.19595533e+03 -1.76320305e+03 1 1.64616014e+03 2.19806594e+03 1.75697945e+03 | 1.64616014e+03 2.19806594e+03 1.75697945e+03 2 7.37579706e-01 1.09896353e+00 -4.55566439e-01 | 7.37579706e-01 1.09896353e+00 -4.55566439e-01 3 1.27918577e+01 -4.11532801e+01 -1.97996337e+01 | 1.27918577e+01 -4.11532801e+01 -1.97996337e+01 4 3.90384504e+00 -3.07552986e+00 6.96974278e+00 | 3.90384504e+00 -3.07552986e+00 6.96974278e+00 5 -1.49706574e+04 -1.24327196e+04 6.27196144e+03 | -1.49706574e+04 -1.24327196e+04 6.27196144e+03 6 3.39607724e-01 1.87457025e-01 2.02983535e-01 | 3.39607724e-01 1.87457025e-01 2.02983535e-01 7 2.60358482e+04 -2.89386375e+04 -1.62905857e+03 | 2.60358482e+04 -2.89386375e+04 -1.62905857e+03 8 1.84588716e-02 3.14180235e-01 2.69367309e-01 | 1.84588716e-02 3.14180235e-01 2.69367309e-01 9 6.83403957e+01 3.86810327e+00 -8.31074596e+01 | 6.83403957e+01 3.86810327e+00 -8.31074596e+01 10 -5.46325078e+03 -3.31234341e+03 -5.17708305e+03 | -5.46325078e+03 -3.31234341e+03 -5.17708305e+03 11 5.47250932e+03 3.31630805e+03 5.16957983e+03 | 5.47250932e+03 3.31630805e+03 5.16957983e+03 12 -6.65614460e+00 -4.78590234e+00 -3.32525010e+00 | -6.65614460e+00 -4.78590234e+00 -3.32525010e+00 13 2.78948846e+02 -2.74903119e+02 -2.47418943e+02 | 2.78948846e+02 -2.74903119e+02 -2.47418943e+02 14 1.48914226e+04 1.24255709e+04 -6.18054373e+03 | 1.48914226e+04 1.24255709e+04 -6.18054373e+03 15 9.41609378e+00 -2.71742581e+00 -2.88043876e+00 | 9.41609378e+00 -2.71742581e+00 -2.88043876e+00 16 -1.14309269e+00 -2.13734635e+00 -2.09058912e+00 | -1.14309269e+00 -2.13734635e+00 -2.09058912e+00 17 6.25854563e+02 -1.44593284e+03 -4.43975006e+02 | 6.25854563e+02 -1.44593284e+03 -4.43975006e+02 18 2.76512520e+00 3.83130619e+00 -1.03134829e+01 | 2.76512520e+00 3.83130619e+00 -1.03134829e+01 19 -1.94788490e+02 4.93012370e+01 -2.19742630e+02 | -1.94788490e+02 4.93012370e+01 -2.19742630e+02 20 -6.35218937e+01 1.68512164e+01 7.45078702e+01 | -6.35218937e+01 1.68512164e+01 7.45078702e+01 21 -1.81134434e+01 3.80281850e+01 -1.16790223e+01 | -1.81134434e+01 3.80281850e+01 -1.16790223e+01 22 -6.33691083e+02 1.44500647e+03 4.51411631e+02 | -6.33691083e+02 1.44500647e+03 4.51411631e+02 23 -2.90095186e+02 1.90940945e+03 -2.30436245e+03 | -2.90095186e+02 1.90940945e+03 -2.30436245e+03 24 5.28381530e+01 1.93125482e+01 -5.22029522e+01 | 5.28381530e+01 1.93125482e+01 -5.22029522e+01 25 -2.85362621e-01 4.93115970e-01 -1.38996471e-01 | -2.85362621e-01 4.93115970e-01 -1.38996471e-01 26 1.12093095e-01 1.35298823e-01 -8.05295325e-02 | 1.12093095e-01 1.35298823e-01 -8.05295325e-02 27 -1.28542873e-01 -1.20953552e-01 8.68355491e-02 | -1.28542873e-01 -1.20953552e-01 8.68355491e-02 28 -1.85536947e+04 -1.03615843e+04 -1.16956587e+04 | -1.85536947e+04 -1.03615843e+04 -1.16956587e+04 29 1.85550361e+04 1.03607735e+04 1.16974134e+04 | 1.85550361e+04 1.03607735e+04 1.16974134e+04 30 -1.77430647e+02 -3.33212848e+02 -1.34187415e+02 | -1.77430647e+02 -3.33212848e+02 -1.34187415e+02 31 3.73564552e+02 2.86471699e+02 3.55256814e+02 | 3.73564552e+02 2.86471699e+02 3.55256814e+02 32 -6.03776684e+01 -3.41141029e+01 -7.41833634e+01 | -6.03776684e+01 -3.41141029e+01 -7.41833634e+01 33 1.57150150e+02 -8.24830007e+01 3.23458618e+01 | 1.57150150e+02 -8.24830007e+01 3.23458618e+01 34 1.63827277e+02 -8.21283055e+01 3.24714511e+01 | 1.63827277e+02 -8.21283055e+01 3.24714511e+01 35 -1.01310226e+02 -2.05391448e+00 -7.89463978e+01 | -1.01310226e+02 -2.05391448e+00 -7.89463978e+01 36 -5.31314023e+00 -3.52405562e+00 -5.92651978e+00 | -5.31314023e+00 -3.52405562e+00 -5.92651978e+00 37 5.80455083e+00 3.94554551e+00 5.36463870e+00 | 5.80455083e+00 3.94554551e+00 5.36463870e+00 38 -9.58067021e+01 1.17973872e+02 4.08851133e+01 | -9.58067021e+01 1.17973872e+02 4.08851133e+01 39 1.57583473e-01 -2.46574809e-02 -4.28308643e-01 | 1.57583473e-01 -2.46574809e-02 -4.28308643e-01 40 -1.24373592e+01 -2.62344921e+01 -2.12479559e+01 | -1.24373592e+01 -2.62344921e+01 -2.12479559e+01 41 9.25028417e+00 3.06762329e+01 1.67299073e+01 | 9.25028417e+00 3.06762329e+01 1.67299073e+01 42 -2.73758614e+02 2.79910605e+02 2.50313730e+02 | -2.73758614e+02 2.79910605e+02 2.50313730e+02 43 2.86693335e-01 6.12709346e-01 -1.16910092e-01 | 2.86693335e-01 6.12709346e-01 -1.16910092e-01 44 2.41661479e+00 -3.45378495e+00 3.74510187e+00 | 2.41661479e+00 -3.45378495e+00 3.74510187e+00 45 2.85984624e-01 4.24675483e-01 1.25716067e-01 | 2.85984624e-01 4.24675483e-01 1.25716067e-01 46 9.45991135e+01 -2.00942513e+01 1.20162928e+02 | 9.45991135e+01 -2.00942513e+01 1.20162928e+02 47 -1.21479103e+03 -5.05951757e+03 4.59505058e+03 | -1.21479103e+03 -5.05951757e+03 4.59505058e+03 48 -2.62084464e+04 2.90172617e+04 1.58618318e+03 | -2.62084464e+04 2.90172617e+04 1.58618318e+03 49 2.14948495e+02 -1.24507175e+02 -8.52584671e+01 | 2.14948495e+02 -1.24507175e+02 -8.52584671e+01 50 2.91310251e+02 -1.90960376e+03 2.30499273e+03 | 2.91310251e+02 -1.90960376e+03 2.30499273e+03 51 -5.03110850e-01 -4.97843409e-02 -9.12519934e-01 | -5.03110850e-01 -4.97843409e-02 -9.12519934e-01 52 -9.33482807e+00 -1.67173973e+01 2.43252094e+00 | -9.33482807e+00 -1.67173973e+01 2.43252094e+00 53 -1.00296563e+01 2.08485064e+00 2.31816566e+01 | -1.00296563e+01 2.08485064e+00 2.31816566e+01 54 -2.18067907e+02 1.28103574e+02 7.76762473e+01 | -2.18067907e+02 1.28103574e+02 7.76762473e+01 55 5.93314345e-01 1.11587737e+00 4.97489376e-01 | 5.93314345e-01 1.11587737e+00 4.97489376e-01 56 2.95198032e+01 -1.52109147e+01 -2.11750978e+01 | 2.95198032e+01 -1.52109147e+01 -2.11750978e+01 57 5.12877604e+00 -1.62848130e+01 -1.40007505e+01 | 5.12877604e+00 -1.62848130e+01 -1.40007505e+01 58 1.28382350e+00 -1.63883419e+00 2.19428013e+00 | 1.28382350e+00 -1.63883419e+00 2.19428013e+00 59 -8.61340382e-02 -8.48540351e-02 1.43733454e-01 | -8.61340382e-02 -8.48540351e-02 1.43733454e-01 60 1.17351821e+03 5.01813576e+03 -4.62186693e+03 | 1.17351821e+03 5.01813576e+03 -4.62186693e+03 61 4.42381812e+01 3.84786544e+01 2.92384930e+01 | 4.42381812e+01 3.84786544e+01 2.92384930e+01 62 3.17536352e+00 3.02747566e+01 -8.12981156e+00 | 3.17536352e+00 3.02747566e+01 -8.12981156e+00 63 6.53929057e+00 2.97862948e+00 5.12578755e+00 | 6.53929057e+00 2.97862948e+00 5.12578755e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Fe (Configuration in file "config-Fe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [43, 38, 10, 32, 47, 24, 27, 16, 33, 57, 2, 31, 54, 25, 15, 14, 7, 26, 36, 55, 56, 41, 34, 59, 5, 13, 17, 6, 49, 37, 58, 11, 3, 8, 22, 48, 18, 29, 1, 42, 44, 21, 39, 0, 40, 46, 45, 4, 35, 28, 52, 61, 50, 63, 12, 19, 20, 9, 30, 23, 62, 51, 60, 53] 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)) = 8525.365001405497 V(r_1,...,r_N) = 8525.365001405482 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.65441035e+00 -4.46048686e+00 -7.76619082e+00 | -3.65441035e+00 -4.46048686e+00 -7.76619082e+00 1 -1.04990477e+01 -2.85298589e+01 -1.33892005e+02 | -1.04990477e+01 -2.85298589e+01 -1.33892005e+02 2 -4.89886580e+02 -7.47210219e+02 -6.46598742e+02 | -4.89886580e+02 -7.47210219e+02 -6.46598742e+02 3 5.07741502e+02 7.21775274e+02 6.19423635e+02 | 5.07741502e+02 7.21775274e+02 6.19423635e+02 4 3.47738817e+01 -3.68942883e+01 4.57809782e+01 | 3.47738817e+01 -3.68942883e+01 4.57809782e+01 5 1.34558021e+01 -1.20685693e-01 4.24864805e+00 | 1.34558021e+01 -1.20685693e-01 4.24864805e+00 6 -4.06790358e+01 6.26914987e+01 8.87617559e+01 | -4.06790358e+01 6.26914987e+01 8.87617559e+01 7 -1.06145028e+01 -3.76504638e+01 2.29483398e+01 | -1.06145028e+01 -3.76504638e+01 2.29483398e+01 8 -5.32746664e-02 2.53122314e-01 2.26237695e-01 | -5.32746664e-02 2.53122314e-01 2.26237695e-01 9 2.38857366e+04 -1.48683989e+04 -1.55723908e+04 | 2.38857366e+04 -1.48683989e+04 -1.55723908e+04 10 -2.02532161e+01 -2.77399397e+01 -1.48085437e+01 | -2.02532161e+01 -2.77399397e+01 -1.48085437e+01 11 2.26535229e+01 2.56242520e+01 1.37236163e+01 | 2.26535229e+01 2.56242520e+01 1.37236163e+01 12 -4.99592864e+03 -5.08678240e+03 -3.98385496e+03 | -4.99592864e+03 -5.08678240e+03 -3.98385496e+03 13 4.99508849e+03 5.08764262e+03 3.98417869e+03 | 4.99508849e+03 5.08764262e+03 3.98417869e+03 14 -2.38815580e+04 1.48715711e+04 1.55692701e+04 | -2.38815580e+04 1.48715711e+04 1.55692701e+04 15 -1.95616178e+03 -2.06726490e+03 9.71109411e+02 | -1.95616178e+03 -2.06726490e+03 9.71109411e+02 16 -2.28045504e+01 -1.04418723e+01 -2.19664822e+01 | -2.28045504e+01 -1.04418723e+01 -2.19664822e+01 17 5.91942595e+01 -3.52151581e+01 -6.23897119e+01 | 5.91942595e+01 -3.52151581e+01 -6.23897119e+01 18 -6.33192713e-01 -1.42507282e-01 -7.83792052e-01 | -6.33192713e-01 -1.42507282e-01 -7.83792052e-01 19 -3.43296720e+01 6.40601127e+01 -6.88048808e+01 | -3.43296720e+01 6.40601127e+01 -6.88048808e+01 20 2.70723194e+00 5.81020611e+01 9.58307753e+00 | 2.70723194e+00 5.81020611e+01 9.58307753e+00 21 -3.31313893e+00 -1.32933394e+01 -8.82518303e-01 | -3.31313893e+00 -1.32933394e+01 -8.82518303e-01 22 -6.14436068e+01 2.33631041e+01 6.20286237e+01 | -6.14436068e+01 2.33631041e+01 6.20286237e+01 23 1.66706726e+01 3.04755174e+01 1.74720563e+01 | 1.66706726e+01 3.04755174e+01 1.74720563e+01 24 -6.66147884e-01 -4.65182255e-01 -2.81607796e-01 | -6.66147884e-01 -4.65182255e-01 -2.81607796e-01 25 -7.77152012e+03 1.47801989e+04 -3.00233734e+04 | -7.77152012e+03 1.47801989e+04 -3.00233734e+04 26 -4.38329694e+01 -4.40633622e+01 -6.48698270e+01 | -4.38329694e+01 -4.40633622e+01 -6.48698270e+01 27 4.33708753e+01 4.35178619e+01 6.54675912e+01 | 4.33708753e+01 4.35178619e+01 6.54675912e+01 28 9.72641627e+03 -1.27102096e+04 2.90535833e+04 | 9.72641627e+03 -1.27102096e+04 2.90535833e+04 29 2.42010301e+03 -1.51601888e+03 -5.94221528e+02 | 2.42010301e+03 -1.51601888e+03 -5.94221528e+02 30 4.16511317e+01 -6.08386906e+01 5.35608273e+01 | 4.16511317e+01 -6.08386906e+01 5.35608273e+01 31 2.07202545e+00 3.68930897e+00 3.40276359e-01 | 2.07202545e+00 3.68930897e+00 3.40276359e-01 32 2.64811387e-01 3.70000447e-01 -3.13441080e-01 | 2.64811387e-01 3.70000447e-01 -3.13441080e-01 33 -2.58477687e+00 2.00965541e+00 -1.23408334e+00 | -2.58477687e+00 2.00965541e+00 -1.23408334e+00 34 2.50677702e+00 1.08853684e+00 8.47508032e+00 | 2.50677702e+00 1.08853684e+00 8.47508032e+00 35 4.02966550e+01 4.91284997e+02 -1.73365493e+02 | 4.02966550e+01 4.91284997e+02 -1.73365493e+02 36 1.39493745e+00 -3.45542420e+00 -3.70757709e-01 | 1.39493745e+00 -3.45542420e+00 -3.70757709e-01 37 1.90282600e+00 1.28839194e+00 1.26333546e+00 | 1.90282600e+00 1.28839194e+00 1.26333546e+00 38 -5.72401236e-01 1.95585616e-01 -6.26981960e-01 | -5.72401236e-01 1.95585616e-01 -6.26981960e-01 39 -5.47589158e-01 -2.97142377e-01 9.17809804e-01 | -5.47589158e-01 -2.97142377e-01 9.17809804e-01 40 -2.45506096e+00 3.88563888e-01 -6.42856169e-01 | -2.45506096e+00 3.88563888e-01 -6.42856169e-01 41 -2.26991408e+02 7.80651487e+01 -1.28214605e+03 | -2.26991408e+02 7.80651487e+01 -1.28214605e+03 42 -3.61648803e+00 -8.77852446e-01 -8.57893805e-01 | -3.61648803e+00 -8.77852446e-01 -8.57893805e-01 43 2.90942302e+00 6.85454916e-01 1.41985235e+00 | 2.90942302e+00 6.85454916e-01 1.41985235e+00 44 -7.10520102e+01 -3.23723033e+02 1.23022449e+03 | -7.10520102e+01 -3.23723033e+02 1.23022449e+03 45 2.99859187e+02 2.46760158e+02 5.23505997e+01 | 2.99859187e+02 2.46760158e+02 5.23505997e+01 46 2.03137864e+01 -5.10936975e+02 1.56800106e+02 | 2.03137864e+01 -5.10936975e+02 1.56800106e+02 47 -4.97474708e-01 -4.75825692e-01 3.63155906e-01 | -4.97474708e-01 -4.75825692e-01 3.63155906e-01 48 -1.08533946e+02 -1.55809167e+02 2.96443683e+01 | -1.08533946e+02 -1.55809167e+02 2.96443683e+01 49 1.03399453e+02 1.47639572e+02 -3.37366165e+01 | 1.03399453e+02 1.47639572e+02 -3.37366165e+01 50 -9.01664440e+01 -1.04512607e+02 -5.34350797e+01 | -9.01664440e+01 -1.04512607e+02 -5.34350797e+01 51 -7.23987546e+00 1.73203524e+02 -2.26270698e+00 | -7.23987546e+00 1.73203524e+02 -2.26270698e+00 52 -6.80665780e+01 1.22866759e+01 3.95644987e+00 | -6.80665780e+01 1.22866759e+01 3.95644987e+00 53 9.14195956e+00 8.65486820e+00 9.88285010e+00 | 9.14195956e+00 8.65486820e+00 9.88285010e+00 54 -3.32117848e+00 3.66436776e+00 3.81079647e+00 | -3.32117848e+00 3.66436776e+00 3.81079647e+00 55 9.19440435e-02 -3.18319258e-01 -4.45604239e-01 | 9.19440435e-02 -3.18319258e-01 -4.45604239e-01 56 -2.74553747e+01 -4.55126535e+01 -6.29649230e+01 | -2.74553747e+01 -4.55126535e+01 -6.29649230e+01 57 -4.26898153e+01 2.94132173e+01 1.25949179e+02 | -4.26898153e+01 2.94132173e+01 1.25949179e+02 58 -2.35285916e+03 1.54190674e+03 5.22277340e+02 | -2.35285916e+03 1.54190674e+03 5.22277340e+02 59 -3.65325717e-01 -4.03774361e-01 -1.00848668e-01 | -3.65325717e-01 -4.03774361e-01 -1.00848668e-01 60 6.28274937e+00 -1.45533244e+01 7.33519309e+00 | 6.28274937e+00 -1.45533244e+01 7.33519309e+00 61 -1.88574845e-01 -8.29150319e-02 -3.59444430e-02 | -1.88574845e-01 -8.29150319e-02 -3.59444430e-02 62 9.69290029e+01 -5.50887554e+01 7.31452611e+01 | 9.69290029e+01 -5.50887554e+01 7.31452611e+01 63 1.06555539e-01 -8.17463931e-02 -9.88935139e-02 | 1.06555539e-01 -8.17463931e-02 -9.88935139e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mn (Configuration in file "config-Mn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [5, 14, 3, 2, 34, 0, 19, 30, 44, 45, 35, 63, 38, 46, 1, 22, 58, 18, 17, 6, 59, 41, 15, 50, 25, 24, 31, 52, 42, 62, 7, 26, 54, 48, 4, 10, 49, 53, 12, 57, 43, 21, 28, 40, 8, 9, 13, 56, 33, 36, 23, 61, 27, 37, 32, 60, 47, 39, 16, 20, 55, 51, 29, 11] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 8602.980583869014 V(r_1,...,r_N) = 8602.980583869008 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -9.39055783e+01 -1.35625860e+01 -1.82195803e+02 | -9.39055783e+01 -1.35625860e+01 -1.82195803e+02 1 9.03236083e+01 1.34163120e+01 1.79260682e+02 | 9.03236083e+01 1.34163120e+01 1.79260682e+02 2 2.52933928e+00 5.15331856e-01 -1.26767370e+00 | 2.52933928e+00 5.15331856e-01 -1.26767370e+00 3 -5.42582474e+01 -4.66902522e+01 3.97919464e+01 | -5.42582474e+01 -4.66902522e+01 3.97919464e+01 4 -9.93696687e+03 -2.93054137e+03 1.45903238e+03 | -9.93696687e+03 -2.93054137e+03 1.45903238e+03 5 9.75303291e+03 2.49194350e+03 -1.52388255e+03 | 9.75303291e+03 2.49194350e+03 -1.52388255e+03 6 -2.24623125e+00 4.50763720e-01 1.31879758e+00 | -2.24623125e+00 4.50763720e-01 1.31879758e+00 7 -4.29807282e+00 -8.77685085e+00 -2.31498258e-01 | -4.29807282e+00 -8.77685085e+00 -2.31498258e-01 8 -1.81938968e+02 -4.44552215e+01 -4.55171014e+01 | -1.81938968e+02 -4.44552215e+01 -4.55171014e+01 9 -2.70543652e+03 -6.54606708e+03 2.54335234e+03 | -2.70543652e+03 -6.54606708e+03 2.54335234e+03 10 2.87600451e+03 6.59461025e+03 -2.50645739e+03 | 2.87600451e+03 6.59461025e+03 -2.50645739e+03 11 2.72081428e+00 1.77529194e+00 1.75697711e+00 | 2.72081428e+00 1.77529194e+00 1.75697711e+00 12 7.73778276e+00 -5.15874366e+00 7.71447392e+00 | 7.73778276e+00 -5.15874366e+00 7.71447392e+00 13 6.06049717e+00 -6.12956942e+00 -2.39546196e+00 | 6.06049717e+00 -6.12956942e+00 -2.39546196e+00 14 1.66356224e+02 4.57078418e+02 1.51403161e+01 | 1.66356224e+02 4.57078418e+02 1.51403161e+01 15 -3.11419053e+02 -3.49005820e+03 4.02005168e+03 | -3.11419053e+02 -3.49005820e+03 4.02005168e+03 16 -3.14121326e-01 -4.22403220e-01 -2.19472697e-01 | -3.14121326e-01 -4.22403220e-01 -2.19472697e-01 17 -5.95643389e+01 -4.78619404e+01 1.26710576e+01 | -5.95643389e+01 -4.78619404e+01 1.26710576e+01 18 3.32763009e+01 6.33828672e+01 -6.62360562e+01 | 3.32763009e+01 6.33828672e+01 -6.62360562e+01 19 1.50769560e+01 1.76795406e+01 1.69437871e+01 | 1.50769560e+01 1.76795406e+01 1.69437871e+01 20 8.42952218e+00 -2.89547821e+01 2.36972542e+01 | 8.42952218e+00 -2.89547821e+01 2.36972542e+01 21 7.66237446e+03 -1.81205299e+04 -3.18906271e+04 | 7.66237446e+03 -1.81205299e+04 -3.18906271e+04 22 -1.95587288e+00 -1.34142428e+00 -7.89184573e-01 | -1.95587288e+00 -1.34142428e+00 -7.89184573e-01 23 2.18178985e+00 6.55440122e-01 1.13949076e+00 | 2.18178985e+00 6.55440122e-01 1.13949076e+00 24 4.14384332e+01 1.94085731e+01 -5.53000780e+01 | 4.14384332e+01 1.94085731e+01 -5.53000780e+01 25 -9.32582150e+01 -3.76251624e+01 9.57741487e+01 | -9.32582150e+01 -3.76251624e+01 9.57741487e+01 26 2.90356423e+01 2.14013830e+00 -1.31207229e+02 | 2.90356423e+01 2.14013830e+00 -1.31207229e+02 27 7.67517772e+01 6.38409766e+01 5.03287143e+01 | 7.67517772e+01 6.38409766e+01 5.03287143e+01 28 2.36419688e+02 3.45957744e+03 -4.08296096e+03 | 2.36419688e+02 3.45957744e+03 -4.08296096e+03 29 6.95731601e+01 4.30304050e+01 5.03201604e+01 | 6.95731601e+01 4.30304050e+01 5.03201604e+01 30 -7.76792821e+01 -2.88785939e+02 -3.18330635e+02 | -7.76792821e+01 -2.88785939e+02 -3.18330635e+02 31 1.76597808e+02 4.29455820e+02 2.23707224e+02 | 1.76597808e+02 4.29455820e+02 2.23707224e+02 32 3.69684648e-01 2.72158283e-01 2.72226200e-02 | 3.69684648e-01 2.72158283e-01 2.72226200e-02 33 -1.64240554e+01 1.34143024e+02 1.64307882e+01 | -1.64240554e+01 1.34143024e+02 1.64307882e+01 34 -3.83123809e+00 -1.90496895e+01 -1.94351832e+01 | -3.83123809e+00 -1.90496895e+01 -1.94351832e+01 35 8.01068012e+00 2.06124557e+01 1.28420865e+01 | 8.01068012e+00 2.06124557e+01 1.28420865e+01 36 1.28665923e+01 -1.37398371e+02 -4.89012486e+00 | 1.28665923e+01 -1.37398371e+02 -4.89012486e+00 37 1.23756974e-01 1.02148268e-01 -2.58677351e-01 | 1.23756974e-01 1.02148268e-01 -2.58677351e-01 38 -1.46783506e+01 -3.66400076e+01 -2.69194538e+01 | -1.46783506e+01 -3.66400076e+01 -2.69194538e+01 39 1.28789002e+01 3.65495399e+01 2.71722070e+01 | 1.28789002e+01 3.65495399e+01 2.71722070e+01 40 2.34203860e+01 -2.02955598e+01 4.90363808e+01 | 2.34203860e+01 -2.02955598e+01 4.90363808e+01 41 -9.78365759e+03 3.09533494e+03 1.32604945e+03 | -9.78365759e+03 3.09533494e+03 1.32604945e+03 42 4.33675511e+00 -9.22563911e+00 1.10127106e+01 | 4.33675511e+00 -9.22563911e+00 1.10127106e+01 43 4.55783428e+01 -2.37865018e+01 -4.50203177e+01 | 4.55783428e+01 -2.37865018e+01 -4.50203177e+01 44 9.78894108e+03 -3.11479764e+03 -1.32312652e+03 | 9.78894108e+03 -3.11479764e+03 -1.32312652e+03 45 9.23260767e-02 6.93405859e-01 2.37465326e-01 | 9.23260767e-02 6.93405859e-01 2.37465326e-01 46 -9.58555709e+00 1.65558768e+01 -3.39325212e+00 | -9.58555709e+00 1.65558768e+01 -3.39325212e+00 47 -2.01597953e+01 -1.96341442e+01 2.14076067e+01 | -2.01597953e+01 -1.96341442e+01 2.14076067e+01 48 -4.06529719e+00 -1.32788318e+00 -3.18518323e-01 | -4.06529719e+00 -1.32788318e+00 -3.18518323e-01 49 1.45431111e+02 -2.49073664e+02 -1.21005652e+02 | 1.45431111e+02 -2.49073664e+02 -1.21005652e+02 50 -1.01349857e+04 2.09652199e+04 3.10728544e+04 | -1.01349857e+04 2.09652199e+04 3.10728544e+04 51 -5.33232205e+01 2.16653967e+02 2.16727253e+02 | -5.33232205e+01 2.16653967e+02 2.16727253e+02 52 -2.29888209e+00 -9.87577625e-01 -7.55808417e-01 | -2.29888209e+00 -9.87577625e-01 -7.55808417e-01 53 4.29442098e-01 1.28442913e+00 3.56461581e+00 | 4.29442098e-01 1.28442913e+00 3.56461581e+00 54 -1.44431900e+02 2.51742514e+02 1.22675564e+02 | -1.44431900e+02 2.51742514e+02 1.22675564e+02 55 1.03696811e-01 -2.38179725e-01 -2.43257636e-01 | 1.03696811e-01 -2.38179725e-01 -2.43257636e-01 56 2.40009333e+03 -3.18017984e+03 6.92746362e+02 | 2.40009333e+03 -3.18017984e+03 6.92746362e+02 57 4.80440541e+01 -4.87853285e+01 -8.99245167e+01 | 4.80440541e+01 -4.87853285e+01 -8.99245167e+01 58 2.99283597e+01 -1.75152308e+01 6.49866174e+00 | 2.99283597e+01 -1.75152308e+01 6.49866174e+00 59 5.20436354e+00 2.56285453e+00 5.18067834e+00 | 5.20436354e+00 2.56285453e+00 5.18067834e+00 60 -3.45197860e+01 3.19143917e+01 1.99527377e+01 | -3.45197860e+01 3.19143917e+01 1.99527377e+01 61 1.43398750e+01 8.92748358e+00 1.31847944e+01 | 1.43398750e+01 8.92748358e+00 1.31847944e+01 62 -4.74037110e+02 -7.39502102e+02 -2.98300497e+02 | -4.74037110e+02 -7.39502102e+02 -2.98300497e+02 63 4.23125897e+02 7.93868618e+02 3.81607578e+02 | 4.23125897e+02 7.93868618e+02 3.81607578e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 23, 33, 0, 37, 22, 24, 27, 57, 18, 63, 59, 53, 55, 30, 16, 15, 26, 9, 51, 36, 48, 5, 1, 6, 46, 17, 7, 62, 42, 14, 54, 58, 2, 56, 44, 20, 4, 43, 45, 60, 61, 29, 38, 35, 39, 25, 50, 21, 52, 47, 19, 49, 12, 31, 13, 34, 8, 32, 11, 40, 41, 28, 10] 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)) = 5662.797380702265 V(r_1,...,r_N) = 5662.797380702269 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -3.12062323e+00 -5.06181396e+00 -4.57237608e+00 | -3.12062323e+00 -5.06181396e+00 -4.57237608e+00 1 -9.80843137e+03 -1.80660056e+04 1.61970819e+04 | -9.80843137e+03 -1.80660056e+04 1.61970819e+04 2 9.32922013e+03 1.78284091e+04 -1.64498522e+04 | 9.32922013e+03 1.78284091e+04 -1.64498522e+04 3 5.47281716e+02 2.32976004e+02 2.04100169e+02 | 5.47281716e+02 2.32976004e+02 2.04100169e+02 4 -3.81534492e+02 -2.64368888e+03 -1.58800957e+03 | -3.81534492e+02 -2.64368888e+03 -1.58800957e+03 5 3.78077093e+02 2.64919257e+03 1.57903507e+03 | 3.78077093e+02 2.64919257e+03 1.57903507e+03 6 -6.20826010e+01 8.05066686e+00 5.18640867e+01 | -6.20826010e+01 8.05066686e+00 5.18640867e+01 7 -8.81602409e+01 -1.47251040e+01 5.30522604e+01 | -8.81602409e+01 -1.47251040e+01 5.30522604e+01 8 -8.38228196e+00 -6.02425042e+00 -2.19538842e+00 | -8.38228196e+00 -6.02425042e+00 -2.19538842e+00 9 -2.32053495e+03 4.51998787e+03 -6.44822096e+03 | -2.32053495e+03 4.51998787e+03 -6.44822096e+03 10 1.09065817e+01 1.02264813e+01 -1.53331662e+01 | 1.09065817e+01 1.02264813e+01 -1.53331662e+01 11 5.62755968e+00 2.92263200e+00 4.46153921e+00 | 5.62755968e+00 2.92263200e+00 4.46153921e+00 12 2.31166551e+03 -4.53818416e+03 6.45125338e+03 | 2.31166551e+03 -4.53818416e+03 6.45125338e+03 13 7.74431358e+00 2.34181813e+00 4.44135852e+00 | 7.74431358e+00 2.34181813e+00 4.44135852e+00 14 -2.69278393e+01 -1.82920293e+01 -2.67356605e+01 | -2.69278393e+01 -1.82920293e+01 -2.67356605e+01 15 -5.89229140e+02 2.73528773e+02 -2.87917531e+02 | -5.89229140e+02 2.73528773e+02 -2.87917531e+02 16 4.37295660e-01 4.02867278e-02 4.55157031e-01 | 4.37295660e-01 4.02867278e-02 4.55157031e-01 17 -1.54113190e+02 2.16498414e+02 -1.12574591e+02 | -1.54113190e+02 2.16498414e+02 -1.12574591e+02 18 -1.18504411e+01 -4.72276786e+00 -3.80030183e+00 | -1.18504411e+01 -4.72276786e+00 -3.80030183e+00 19 -2.61818652e+02 3.02417398e+02 -5.13946974e+02 | -2.61818652e+02 3.02417398e+02 -5.13946974e+02 20 2.20584047e+02 -2.28993059e+02 4.96000962e+01 | 2.20584047e+02 -2.28993059e+02 4.96000962e+01 21 1.59762657e+01 9.00221046e+00 1.44230034e+01 | 1.59762657e+01 9.00221046e+00 1.44230034e+01 22 -4.64547250e+01 -5.78335844e+01 -3.95549029e+01 | -4.64547250e+01 -5.78335844e+01 -3.95549029e+01 23 4.73155218e+01 5.71472170e+01 3.94056540e+01 | 4.73155218e+01 5.71472170e+01 3.94056540e+01 24 -6.64197670e+02 -7.53646788e+02 -4.52942771e+02 | -6.64197670e+02 -7.53646788e+02 -4.52942771e+02 25 4.28509198e+02 9.43571715e+02 2.27192350e+02 | 4.28509198e+02 9.43571715e+02 2.27192350e+02 26 -1.83739363e+00 -4.85469215e+00 -4.11512459e+00 | -1.83739363e+00 -4.85469215e+00 -4.11512459e+00 27 2.43836327e+00 4.63622781e+00 4.06245690e+00 | 2.43836327e+00 4.63622781e+00 4.06245690e+00 28 2.15635504e+02 -1.95512467e+02 2.06369903e+02 | 2.15635504e+02 -1.95512467e+02 2.06369903e+02 29 1.54326981e+01 6.86417046e+00 2.10257270e+01 | 1.54326981e+01 6.86417046e+00 2.10257270e+01 30 2.80328745e+02 -2.79220269e+02 5.11773582e+02 | 2.80328745e+02 -2.79220269e+02 5.11773582e+02 31 -2.58722651e+00 5.66856919e-01 -7.97785990e-01 | -2.58722651e+00 5.66856919e-01 -7.97785990e-01 32 -7.21954062e+00 -5.73970537e+00 -3.22863583e+00 | -7.21954062e+00 -5.73970537e+00 -3.22863583e+00 33 -3.12513221e+01 -3.40275653e+01 4.34772944e+01 | -3.12513221e+01 -3.40275653e+01 4.34772944e+01 34 3.70824297e+01 4.56535004e+01 -4.56527995e+01 | 3.70824297e+01 4.56535004e+01 -4.56527995e+01 35 -1.77337676e+02 -6.05828629e+03 4.11458081e+03 | -1.77337676e+02 -6.05828629e+03 4.11458081e+03 36 2.00186864e+00 -4.22802412e+00 5.15491945e+00 | 2.00186864e+00 -4.22802412e+00 5.15491945e+00 37 -9.82504124e-01 -7.82688495e-01 2.03767602e+00 | -9.82504124e-01 -7.82688495e-01 2.03767602e+00 38 -1.25891381e+00 -7.69902586e-01 -3.99560991e-01 | -1.25891381e+00 -7.69902586e-01 -3.99560991e-01 39 1.59854114e+00 8.01677574e-01 -6.78907600e-02 | 1.59854114e+00 8.01677574e-01 -6.78907600e-02 40 3.76731928e+00 -4.57607494e+00 8.04449863e+00 | 3.76731928e+00 -4.57607494e+00 8.04449863e+00 41 -1.62865335e+02 6.87573423e+01 -1.17496488e+02 | -1.62865335e+02 6.87573423e+01 -1.17496488e+02 42 6.09659320e+02 -2.48503385e+02 3.18273501e+02 | 6.09659320e+02 -2.48503385e+02 3.18273501e+02 43 5.25833849e-01 8.94951055e-01 2.04098183e+00 | 5.25833849e-01 8.94951055e-01 2.04098183e+00 44 1.50156748e+02 -8.16536054e+01 9.39583514e+01 | 1.50156748e+02 -8.16536054e+01 9.39583514e+01 45 1.33096399e+01 1.26870411e+01 2.28031379e+01 | 1.33096399e+01 1.26870411e+01 2.28031379e+01 46 -2.35312218e-01 1.28367962e+00 -1.99604546e+00 | -2.35312218e-01 1.28367962e+00 -1.99604546e+00 47 -7.06500366e+01 -1.14491776e+02 7.88314237e+01 | -7.06500366e+01 -1.14491776e+02 7.88314237e+01 48 -8.33276052e+00 -2.75621957e+00 4.40257208e-01 | -8.33276052e+00 -2.75621957e+00 4.40257208e-01 49 -1.11099157e+03 2.91472447e+02 -1.44615949e+02 | -1.11099157e+03 2.91472447e+02 -1.44615949e+02 50 -5.39333747e-03 -5.99892774e-01 -3.63235363e-02 | -5.39333747e-03 -5.99892774e-01 -3.63235363e-02 51 -1.19704499e+02 1.95845552e+02 -8.65934696e+01 | -1.19704499e+02 1.95845552e+02 -8.65934696e+01 52 8.19322047e+02 -1.59538939e+02 2.38461314e+02 | 8.19322047e+02 -1.59538939e+02 2.38461314e+02 53 -5.62439926e-01 5.44698269e-01 1.46387207e+00 | -5.62439926e-01 5.44698269e-01 1.46387207e+00 54 -1.22283070e+03 -4.67898676e+02 -8.68176041e+02 | -1.22283070e+03 -4.67898676e+02 -8.68176041e+02 55 1.22352000e+03 4.67252169e+02 8.67721232e+02 | 1.22352000e+03 4.67252169e+02 8.67721232e+02 56 3.53228389e+02 5.87520841e+03 -4.27507114e+03 | 3.53228389e+02 5.87520841e+03 -4.27507114e+03 57 1.43630694e+02 -4.19296009e+02 -8.14527172e+02 | 1.43630694e+02 -4.19296009e+02 -8.14527172e+02 58 2.19114307e+00 -1.59164842e+00 -6.29581734e-01 | 2.19114307e+00 -1.59164842e+00 -6.29581734e-01 59 -1.76659881e-01 2.95893272e-01 1.81844370e+00 | -1.76659881e-01 2.95893272e-01 1.81844370e+00 60 3.31167153e+02 -2.16427089e+02 2.80533781e+02 | 3.31167153e+02 -2.16427089e+02 2.80533781e+02 61 1.57177442e+01 4.38407613e+00 6.93180224e+00 | 1.57177442e+01 4.38407613e+00 6.93180224e+00 62 -1.78310419e+02 6.04758045e+02 6.03402229e+02 | -1.78310419e+02 6.04758045e+02 6.03402229e+02 63 -8.14888758e-02 -2.87013778e-01 -5.12819699e-01 | -8.14888758e-02 -2.87013778e-01 -5.12819699e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Co Cr Fe Mn Ni (Configuration in file "config-CoCrFeMnNi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [39, 18, 58, 8, 51, 62, 20, 21, 3, 11, 35, 9, 15, 50, 32, 12, 23, 42, 1, 47, 6, 7, 53, 16, 30, 60, 54, 63, 34, 46, 24, 55, 14, 37, 28, 10, 44, 33, 38, 0, 41, 40, 17, 43, 36, 61, 29, 19, 48, 59, 13, 4, 57, 22, 26, 31, 56, 52, 2, 49, 25, 45, 5, 27] 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)) = 11953.386314795527 V(r_1,...,r_N) = 11953.38631479552 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 -2.19307160e-01 -6.03041013e-02 1.13607889e-01 | -2.19307160e-01 -6.03041013e-02 1.13607889e-01 1 -4.42305490e+04 -3.61312604e+04 8.05086051e+03 | -4.42305490e+04 -3.61312604e+04 8.05086051e+03 2 4.42098560e+04 3.61115742e+04 -8.14651841e+03 | 4.42098560e+04 3.61115742e+04 -8.14651841e+03 3 1.28451244e+01 6.72939729e+01 4.83171023e+01 | 1.28451244e+01 6.72939729e+01 4.83171023e+01 4 8.20175587e+00 -4.97164467e+01 4.61861787e+01 | 8.20175587e+00 -4.97164467e+01 4.61861787e+01 5 1.88962409e+02 -3.54005375e+02 -3.51268620e+01 | 1.88962409e+02 -3.54005375e+02 -3.51268620e+01 6 6.95569026e-01 -2.58651063e-02 -1.02164031e-04 | 6.95569026e-01 -2.58651063e-02 -1.02164031e-04 7 -3.74820504e+01 7.74606889e+01 -5.25563726e+01 | -3.74820504e+01 7.74606889e+01 -5.25563726e+01 8 -1.29338171e+00 -9.76514955e-01 -1.23124003e+00 | -1.29338171e+00 -9.76514955e-01 -1.23124003e+00 9 5.98264765e+02 -4.32926741e+02 -2.09823867e+02 | 5.98264765e+02 -4.32926741e+02 -2.09823867e+02 10 -1.24206305e+01 -2.36406712e+01 -1.41199379e+01 | -1.24206305e+01 -2.36406712e+01 -1.41199379e+01 11 1.99897992e+01 1.35214479e+01 3.41305552e+00 | 1.99897992e+01 1.35214479e+01 3.41305552e+00 12 -4.10135542e+00 -1.24387835e+01 -2.97557235e+01 | -4.10135542e+00 -1.24387835e+01 -2.97557235e+01 13 2.17243615e+01 5.79778862e+00 3.20363980e+01 | 2.17243615e+01 5.79778862e+00 3.20363980e+01 14 -6.15676492e+02 4.41763432e+02 2.09441779e+02 | -6.15676492e+02 4.41763432e+02 2.09441779e+02 15 -1.39001016e+01 3.93727786e+01 -7.85196974e+01 | -1.39001016e+01 3.93727786e+01 -7.85196974e+01 16 -4.00720993e+02 -2.21421990e+02 -5.96181755e+02 | -4.00720993e+02 -2.21421990e+02 -5.96181755e+02 17 4.02998115e+02 2.14749239e+02 5.90133064e+02 | 4.02998115e+02 2.14749239e+02 5.90133064e+02 18 -8.47920660e-02 -2.46088388e-01 6.33845933e-01 | -8.47920660e-02 -2.46088388e-01 6.33845933e-01 19 2.12002452e+01 1.24875721e+01 -1.62626190e+01 | 2.12002452e+01 1.24875721e+01 -1.62626190e+01 20 -5.05140624e+02 -2.13083281e+02 -8.61057756e+02 | -5.05140624e+02 -2.13083281e+02 -8.61057756e+02 21 2.67585203e+02 9.99182336e+01 8.41372703e+02 | 2.67585203e+02 9.99182336e+01 8.41372703e+02 22 -4.39839940e+00 4.33747860e+00 5.97698464e+00 | -4.39839940e+00 4.33747860e+00 5.97698464e+00 23 -2.18301381e+01 -1.96858254e+00 1.36418392e+01 | -2.18301381e+01 -1.96858254e+00 1.36418392e+01 24 -2.62834020e-01 -2.99195230e-01 5.59785071e-01 | -2.62834020e-01 -2.99195230e-01 5.59785071e-01 25 -9.82839750e-01 1.07331708e+00 -6.56850473e-01 | -9.82839750e-01 1.07331708e+00 -6.56850473e-01 26 -4.64543352e+00 3.46719363e-01 -8.05213475e+00 | -4.64543352e+00 3.46719363e-01 -8.05213475e+00 27 4.18018904e+00 -1.03551271e+00 8.50268589e+00 | 4.18018904e+00 -1.03551271e+00 8.50268589e+00 28 -2.11766561e+02 -4.37063486e+02 -4.26996935e+02 | -2.11766561e+02 -4.37063486e+02 -4.26996935e+02 29 2.05749931e+02 4.50487001e+02 4.37446078e+02 | 2.05749931e+02 4.50487001e+02 4.37446078e+02 30 1.55690905e+02 1.70020889e+02 -3.48192486e+01 | 1.55690905e+02 1.70020889e+02 -3.48192486e+01 31 -2.70967013e+02 9.14418248e+02 -1.25664175e+03 | -2.70967013e+02 9.14418248e+02 -1.25664175e+03 32 -1.93237697e+01 -3.68053240e+01 -2.14143240e+01 | -1.93237697e+01 -3.68053240e+01 -2.14143240e+01 33 3.74132215e+04 -1.24992782e+04 -2.54263512e+04 | 3.74132215e+04 -1.24992782e+04 -2.54263512e+04 34 -1.49518879e+02 2.74874471e+02 8.47302560e+01 | -1.49518879e+02 2.74874471e+02 8.47302560e+01 35 5.60030303e+00 -4.10203197e+00 -6.27571582e+00 | 5.60030303e+00 -4.10203197e+00 -6.27571582e+00 36 -1.63435955e+00 -1.31802156e+00 -2.29361793e+00 | -1.63435955e+00 -1.31802156e+00 -2.29361793e+00 37 -4.38861323e+00 -4.63808992e+00 6.21161890e+00 | -4.38861323e+00 -4.63808992e+00 6.21161890e+00 38 -3.74069510e+04 1.25156397e+04 2.54316372e+04 | -3.74069510e+04 1.25156397e+04 2.54316372e+04 39 -2.67672861e+01 -2.60269751e+01 2.85929986e+01 | -2.67672861e+01 -2.60269751e+01 2.85929986e+01 40 -6.14844552e+00 -8.56266536e+00 -3.59188598e+00 | -6.14844552e+00 -8.56266536e+00 -3.59188598e+00 41 -4.85196063e+02 -7.12535878e+02 8.11435941e+02 | -4.85196063e+02 -7.12535878e+02 8.11435941e+02 42 5.04754602e+02 6.78432858e+02 -7.27180261e+02 | 5.04754602e+02 6.78432858e+02 -7.27180261e+02 43 -6.08700106e-01 3.64912736e-02 -1.36103232e-01 | -6.08700106e-01 3.64912736e-02 -1.36103232e-01 44 -1.18890145e+00 -2.54856752e+00 -9.25336398e-01 | -1.18890145e+00 -2.54856752e+00 -9.25336398e-01 45 1.28387390e+00 2.14454804e+00 1.45550588e+00 | 1.28387390e+00 2.14454804e+00 1.45550588e+00 46 -2.88991462e+03 -3.91437304e+02 -2.17780783e+03 | -2.88991462e+03 -3.91437304e+02 -2.17780783e+03 47 2.89639302e+03 3.97798023e+02 2.17307686e+03 | 2.89639302e+03 3.97798023e+02 2.17307686e+03 48 -2.47977681e+02 -1.61525596e+02 -3.82204851e+02 | -2.47977681e+02 -1.61525596e+02 -3.82204851e+02 49 2.45771974e+02 1.65025470e+02 3.83574647e+02 | 2.45771974e+02 1.65025470e+02 3.83574647e+02 50 -1.22015960e+01 -6.43647538e-01 -9.09699446e+00 | -1.22015960e+01 -6.43647538e-01 -9.09699446e+00 51 2.34856268e-01 1.56043542e+01 1.17259518e+01 | 2.34856268e-01 1.56043542e+01 1.17259518e+01 52 -4.34489394e+02 -2.01823713e+02 -3.78771134e+02 | -4.34489394e+02 -2.01823713e+02 -3.78771134e+02 53 4.67885756e+02 2.50732305e+02 3.72828586e+02 | 4.67885756e+02 2.50732305e+02 3.72828586e+02 54 -4.57971205e-01 -2.92683330e+00 -6.99255353e-01 | -4.57971205e-01 -2.92683330e+00 -6.99255353e-01 55 9.21507874e-01 2.64830141e+00 5.88045275e-01 | 9.21507874e-01 2.64830141e+00 5.88045275e-01 56 9.31883938e+01 -7.32574615e+01 5.19797178e+01 | 9.31883938e+01 -7.32574615e+01 5.19797178e+01 57 -4.46678280e+02 -1.04719079e+03 8.46540634e+02 | -4.46678280e+02 -1.04719079e+03 8.46540634e+02 58 7.01413216e+02 1.70644036e+02 3.68571391e+02 | 7.01413216e+02 1.70644036e+02 3.68571391e+02 59 -1.71958445e-01 -1.37576997e-01 1.85731561e-02 | -1.71958445e-01 -1.37576997e-01 1.85731561e-02 60 -4.72092729e+03 -1.43843838e+03 -2.59796823e+03 | -4.72092729e+03 -1.43843838e+03 -2.59796823e+03 61 4.73646081e+03 1.39918616e+03 2.63817116e+03 | 4.73646081e+03 1.39918616e+03 2.63817116e+03 62 5.22527597e+00 -4.95334599e+00 3.27865663e+00 | 5.22527597e+00 -4.95334599e+00 3.27865663e+00 63 6.87401662e-01 9.29947748e-01 -1.53053929e-02 | 6.87401662e-01 9.29947748e-01 -1.53053929e-02 ------------------------------------------------------------------------------------------------------------------------- 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. === Verification check vc-permutation-symmetry end (2022-08-01 18:10:59) ===