!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 Supported species : C Fe Mn Si random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = C (Configuration in file "config-C.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [5, 14, 21, 52, 59, 0, 39, 43, 18, 20, 23, 12, 11, 29, 1, 60, 24, 42, 8, 34, 9, 2, 62, 10, 16, 32, 54, 48, 56, 13, 40, 35, 25, 57, 19, 31, 41, 38, 37, 6, 30, 36, 17, 7, 63, 61, 47, 46, 27, 53, 51, 50, 3, 49, 26, 58, 28, 33, 55, 4, 15, 45, 22, 44] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -213.3904505525485 V(r_1,...,r_N) = -213.39045055254857 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 1.01087249e+00 7.35602250e-01 5.36673500e-01 | 1.01087249e+00 7.35602250e-01 5.36673500e-01 1 -2.51723077e+00 -3.24638349e+00 2.53227325e+00 | -2.51723077e+00 -3.24638349e+00 2.53227325e+00 2 3.70591930e+00 8.17648292e-01 -2.25607970e+00 | 3.70591930e+00 8.17648292e-01 -2.25607970e+00 3 -3.51501346e+00 3.86753255e+00 -1.48160435e+00 | -3.51501346e+00 3.86753255e+00 -1.48160435e+00 4 4.43920063e-01 1.15872245e+00 -7.14880673e-02 | 4.43920063e-01 1.15872245e+00 -7.14880673e-02 5 -6.44732485e-01 4.64310595e-01 -2.62314807e-01 | -6.44732485e-01 4.64310595e-01 -2.62314807e-01 6 1.87370632e+00 1.22953819e+00 1.88749736e-01 | 1.87370632e+00 1.22953819e+00 1.88749736e-01 7 -8.75418607e+00 1.56167298e+01 -1.11883389e+01 | -8.75418607e+00 1.56167298e+01 -1.11883389e+01 8 1.12601407e+00 7.33411462e-01 1.01194544e+00 | 1.12601407e+00 7.33411462e-01 1.01194544e+00 9 -2.66185540e+00 -1.16244544e+00 -2.42147646e+00 | -2.66185540e+00 -1.16244544e+00 -2.42147646e+00 10 -5.85957149e+00 -4.57818624e+00 -2.59615310e+00 | -5.85957149e+00 -4.57818624e+00 -2.59615310e+00 11 6.34461273e+00 3.89782498e+00 6.11313009e+00 | 6.34461273e+00 3.89782498e+00 6.11313009e+00 12 -6.15559633e+00 -8.22477593e+00 -1.83997188e+00 | -6.15559633e+00 -8.22477593e+00 -1.83997188e+00 13 7.14706613e+00 1.02356633e+01 2.17047891e+00 | 7.14706613e+00 1.02356633e+01 2.17047891e+00 14 9.62557370e-01 -6.08442622e-01 1.32239940e+00 | 9.62557370e-01 -6.08442622e-01 1.32239940e+00 15 -2.55161222e-01 -9.80816440e-02 9.31264956e-01 | -2.55161222e-01 -9.80816440e-02 9.31264956e-01 16 1.61237636e+00 2.87757440e+00 1.34132229e+00 | 1.61237636e+00 2.87757440e+00 1.34132229e+00 17 7.74461718e-01 -7.99513914e-01 -3.77890203e+00 | 7.74461718e-01 -7.99513914e-01 -3.77890203e+00 18 -1.41160020e+00 -1.57282002e+00 2.92579734e+00 | -1.41160020e+00 -1.57282002e+00 2.92579734e+00 19 -9.89113751e+00 6.51668756e+00 -6.12073791e+00 | -9.89113751e+00 6.51668756e+00 -6.12073791e+00 20 -1.34931360e+00 -3.33032418e+00 5.30356801e+00 | -1.34931360e+00 -3.33032418e+00 5.30356801e+00 21 -2.71906665e-01 9.03415264e-01 -1.90733471e+00 | -2.71906665e-01 9.03415264e-01 -1.90733471e+00 22 1.16649290e+00 9.09709462e-01 9.43653480e-01 | 1.16649290e+00 9.09709462e-01 9.43653480e-01 23 1.84240864e-01 -1.38130303e+00 -2.54027432e+00 | 1.84240864e-01 -1.38130303e+00 -2.54027432e+00 24 8.33140972e-01 -1.75392976e+00 1.64838725e+00 | 8.33140972e-01 -1.75392976e+00 1.64838725e+00 25 -7.99124941e+00 3.40438648e+00 -9.95402436e+00 | -7.99124941e+00 3.40438648e+00 -9.95402436e+00 26 9.86053577e-01 8.79882967e-01 1.49161976e+00 | 9.86053577e-01 8.79882967e-01 1.49161976e+00 27 -1.02086742e+00 -7.39510412e-01 -8.50031775e-01 | -1.02086742e+00 -7.39510412e-01 -8.50031775e-01 28 4.42403395e+00 -4.46031110e+00 8.92344040e+00 | 4.42403395e+00 -4.46031110e+00 8.92344040e+00 29 -1.08590200e+00 4.20796770e-01 -1.80379572e+00 | -1.08590200e+00 4.20796770e-01 -1.80379572e+00 30 1.07586582e+01 -6.17927092e+00 6.40004209e+00 | 1.07586582e+01 -6.17927092e+00 6.40004209e+00 31 4.08127442e-01 -1.50178780e+00 -3.04242375e+00 | 4.08127442e-01 -1.50178780e+00 -3.04242375e+00 32 1.62553906e+00 3.77960563e-01 6.09560340e-02 | 1.62553906e+00 3.77960563e-01 6.09560340e-02 33 -1.61977836e+00 1.34635605e+00 -1.40939525e-01 | -1.61977836e+00 1.34635605e+00 -1.40939525e-01 34 9.52731472e+00 -1.82916643e+01 1.19748252e+01 | 9.52731472e+00 -1.82916643e+01 1.19748252e+01 35 -9.97711647e-02 5.72505447e-01 -1.01706125e+00 | -9.97711647e-02 5.72505447e-01 -1.01706125e+00 36 5.11298087e-01 -2.09775799e-01 -6.68893718e-01 | 5.11298087e-01 -2.09775799e-01 -6.68893718e-01 37 -4.16360134e-01 1.37447243e+00 -9.70170792e-01 | -4.16360134e-01 1.37447243e+00 -9.70170792e-01 38 1.50002368e+00 6.73207583e-01 -4.34647814e-01 | 1.50002368e+00 6.73207583e-01 -4.34647814e-01 39 -8.19468992e+00 -6.43181145e+00 7.17738206e+00 | -8.19468992e+00 -6.43181145e+00 7.17738206e+00 40 9.42059003e-01 1.27344310e+00 -1.30706487e+00 | 9.42059003e-01 1.27344310e+00 -1.30706487e+00 41 -4.30627168e+00 7.45592531e+00 -3.83396063e+00 | -4.30627168e+00 7.45592531e+00 -3.83396063e+00 42 -9.89694958e+00 -1.04637960e+01 -8.03399985e+00 | -9.89694958e+00 -1.04637960e+01 -8.03399985e+00 43 7.68574809e+00 9.48079243e+00 5.05220013e+00 | 7.68574809e+00 9.48079243e+00 5.05220013e+00 44 3.56823474e+00 -4.77292108e+00 4.36744819e+00 | 3.56823474e+00 -4.77292108e+00 4.36744819e+00 45 -6.08338020e-01 -2.07341578e-01 -9.20245118e-01 | -6.08338020e-01 -2.07341578e-01 -9.20245118e-01 46 -3.35093080e-01 -3.00029690e-01 2.97490781e+00 | -3.35093080e-01 -3.00029690e-01 2.97490781e+00 47 -1.43532074e-01 -2.60090513e-01 -1.81550582e+00 | -1.43532074e-01 -2.60090513e-01 -1.81550582e+00 48 2.39806473e+00 -1.33190712e-01 2.33090393e-01 | 2.39806473e+00 -1.33190712e-01 2.33090393e-01 49 1.00335890e+00 -2.94319398e+00 4.58376442e-01 | 1.00335890e+00 -2.94319398e+00 4.58376442e-01 50 -1.81556704e+00 2.31170390e+00 1.65841954e+00 | -1.81556704e+00 2.31170390e+00 1.65841954e+00 51 6.68005364e-01 -2.32356934e+00 5.17332488e-02 | 6.68005364e-01 -2.32356934e+00 5.17332488e-02 52 1.00929649e+01 6.01420235e+00 -7.21484564e+00 | 1.00929649e+01 6.01420235e+00 -7.21484564e+00 53 -1.13342056e+00 -1.37799924e+00 -1.55033930e+00 | -1.13342056e+00 -1.37799924e+00 -1.55033930e+00 54 1.99952477e+00 6.09198095e-01 1.04447128e-01 | 1.99952477e+00 6.09198095e-01 1.04447128e-01 55 -1.69960397e+00 -8.19826237e-01 -8.90815488e-01 | -1.69960397e+00 -8.19826237e-01 -8.90815488e-01 56 4.85489826e-01 1.87023740e+00 -2.58680894e+00 | 4.85489826e-01 1.87023740e+00 -2.58680894e+00 57 5.77947848e+00 -3.43916790e+00 -3.53499554e+00 | 5.77947848e+00 -3.43916790e+00 -3.53499554e+00 58 4.80297692e-01 -3.61332582e-02 4.79618350e+00 | 4.80297692e-01 -3.61332582e-02 4.79618350e+00 59 -1.48695124e+00 1.34008943e+00 -7.96623728e-01 | -1.48695124e+00 1.34008943e+00 -7.96623728e-01 60 4.08306130e-01 -2.51264864e+00 -7.32274246e-02 | 4.08306130e-01 -2.51264864e+00 -7.32274246e-02 61 -1.36257217e+00 -6.36900309e-02 2.77574368e-01 | -1.36257217e+00 -6.36900309e-02 2.77574368e-01 62 -7.47975763e+00 7.02095740e+00 6.24925377e+00 | -7.47975763e+00 7.02095740e+00 6.24925377e+00 63 1.54601805e+00 -2.16655202e+00 -1.31644640e+00 | 1.54601805e+00 -2.16655202e+00 -1.31644640e+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, 53, 8, 49, 40, 45, 57, 41, 2, 37, 31, 50, 58, 38, 27, 61, 52, 42, 32, 23, 30, 51, 24, 19, 22, 26, 25, 14, 56, 46, 20, 10, 18, 44, 36, 39, 34, 9, 13, 35, 4, 7, 17, 0, 33, 5, 29, 48, 47, 3, 11, 21, 16, 1, 62, 63, 28, 6, 12, 60, 59, 15, 54, 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)) = 72.59278108361217 V(r_1,...,r_N) = 72.59278108361232 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 -1.79004500e+01 -1.49947468e+01 -4.56793179e+00 | -1.79004500e+01 -1.49947468e+01 -4.56793179e+00 1 2.28218728e+01 -1.67432631e+00 1.26756725e+01 | 2.28218728e+01 -1.67432631e+00 1.26756725e+01 2 -8.31973042e+01 -1.62573591e+01 -1.03682562e+02 | -8.31973042e+01 -1.62573591e+01 -1.03682562e+02 3 8.45438375e+01 5.49362109e+01 9.88757271e+01 | 8.45438375e+01 5.49362109e+01 9.88757271e+01 4 2.48667772e+01 3.99279866e+01 3.46035497e+01 | 2.48667772e+01 3.99279866e+01 3.46035497e+01 5 -1.52749202e+01 -2.92452953e+01 -5.08602480e+01 | -1.52749202e+01 -2.92452953e+01 -5.08602480e+01 6 1.66647441e+00 -5.82014505e-01 -4.56812745e-01 | 1.66647441e+00 -5.82014505e-01 -4.56812745e-01 7 6.62633896e+01 -9.06889876e+01 -6.97310996e+01 | 6.62633896e+01 -9.06889876e+01 -6.97310996e+01 8 -1.70185046e+01 -1.92689921e+01 2.28000777e+01 | -1.70185046e+01 -1.92689921e+01 2.28000777e+01 9 -1.77968825e+01 -2.13854849e+01 2.00988567e+01 | -1.77968825e+01 -2.13854849e+01 2.00988567e+01 10 3.14015698e+01 2.76755259e+01 -2.99970543e+01 | 3.14015698e+01 2.76755259e+01 -2.99970543e+01 11 -4.01773934e+00 1.01505486e+00 1.44111635e+00 | -4.01773934e+00 1.01505486e+00 1.44111635e+00 12 1.20741639e+00 -2.75402375e+00 3.85263249e+00 | 1.20741639e+00 -2.75402375e+00 3.85263249e+00 13 1.61109228e+00 1.29750046e+00 -1.28676642e+00 | 1.61109228e+00 1.29750046e+00 -1.28676642e+00 14 -1.34777964e+01 -9.39023870e+00 9.20889245e+00 | -1.34777964e+01 -9.39023870e+00 9.20889245e+00 15 -2.90589407e+01 -2.21431143e+01 1.31737692e+01 | -2.90589407e+01 -2.21431143e+01 1.31737692e+01 16 4.51787289e-01 -4.44190610e-01 5.31117413e-01 | 4.51787289e-01 -4.44190610e-01 5.31117413e-01 17 -1.32256595e+00 -3.62445667e-01 -1.56386965e+00 | -1.32256595e+00 -3.62445667e-01 -1.56386965e+00 18 8.22871882e-01 -5.92068069e-01 1.84774110e+00 | 8.22871882e-01 -5.92068069e-01 1.84774110e+00 19 -2.39170253e+01 6.06284029e+01 -3.94610696e+01 | -2.39170253e+01 6.06284029e+01 -3.94610696e+01 20 -1.70623391e+01 -2.26584091e+01 -2.18978720e+01 | -1.70623391e+01 -2.26584091e+01 -2.18978720e+01 21 1.93217693e+01 2.03578645e+01 2.45562756e+01 | 1.93217693e+01 2.03578645e+01 2.45562756e+01 22 -2.61568100e+01 -2.55208085e+01 -2.17965077e+01 | -2.61568100e+01 -2.55208085e+01 -2.17965077e+01 23 -3.86909256e+01 1.41575282e+02 -6.07968737e+01 | -3.86909256e+01 1.41575282e+02 -6.07968737e+01 24 -2.08563522e-01 1.44884748e+00 8.35669845e-01 | -2.08563522e-01 1.44884748e+00 8.35669845e-01 25 -2.88794216e-02 -2.27781755e+00 2.86992618e-01 | -2.88794216e-02 -2.27781755e+00 2.86992618e-01 26 -8.68490920e+00 -7.34026909e+00 -9.06369796e+00 | -8.68490920e+00 -7.34026909e+00 -9.06369796e+00 27 8.50778435e+00 7.17324232e+00 9.39083682e+00 | 8.50778435e+00 7.17324232e+00 9.39083682e+00 28 3.15202039e+01 1.76130739e+01 -1.88996838e+01 | 3.15202039e+01 1.76130739e+01 -1.88996838e+01 29 -2.87360377e-01 -3.83844016e-01 2.42459378e-01 | -2.87360377e-01 -3.83844016e-01 2.42459378e-01 30 2.33329034e+01 -6.22321172e+01 3.82872193e+01 | 2.33329034e+01 -6.22321172e+01 3.82872193e+01 31 -8.37227503e-01 -2.19825785e-01 -4.58671519e-01 | -8.37227503e-01 -2.19825785e-01 -4.58671519e-01 32 8.99536698e-01 1.46549156e+00 -6.64177767e-01 | 8.99536698e-01 1.46549156e+00 -6.64177767e-01 33 -3.77480826e+00 -5.85564617e+01 8.87495481e+00 | -3.77480826e+00 -5.85564617e+01 8.87495481e+00 34 -7.29003930e-01 2.40447535e+00 2.08286293e+00 | -7.29003930e-01 2.40447535e+00 2.08286293e+00 35 -7.30150233e+00 7.28684114e+00 -7.27995713e+00 | -7.30150233e+00 7.28684114e+00 -7.27995713e+00 36 2.12549712e+00 8.63689608e-01 1.14571798e+00 | 2.12549712e+00 8.63689608e-01 1.14571798e+00 37 -1.18178891e+01 -9.52523989e+00 6.42244566e+00 | -1.18178891e+01 -9.52523989e+00 6.42244566e+00 38 3.02524492e+00 5.95848748e+01 -8.83731760e+00 | 3.02524492e+00 5.95848748e+01 -8.83731760e+00 39 -9.82482247e-02 7.46381116e-01 -1.17396335e+00 | -9.82482247e-02 7.46381116e-01 -1.17396335e+00 40 -1.21540523e+00 -6.43678730e+00 -1.29017701e+01 | -1.21540523e+00 -6.43678730e+00 -1.29017701e+01 41 -7.88478199e-01 -1.18249562e+00 3.62400806e+00 | -7.88478199e-01 -1.18249562e+00 3.62400806e+00 42 3.42238169e-02 1.81006021e+00 -2.70877497e+00 | 3.42238169e-02 1.81006021e+00 -2.70877497e+00 43 8.71231275e-01 -2.27162280e-01 -2.32367186e+00 | 8.71231275e-01 -2.27162280e-01 -2.32367186e+00 44 -1.18403177e-01 -1.91370486e+00 -8.49505864e-01 | -1.18403177e-01 -1.91370486e+00 -8.49505864e-01 45 2.18817849e-01 5.84924811e-01 3.22881820e-01 | 2.18817849e-01 5.84924811e-01 3.22881820e-01 46 1.79102412e+01 2.81713332e+00 3.91903166e+00 | 1.79102412e+01 2.81713332e+00 3.91903166e+00 47 4.72818788e-01 -2.69706029e-02 -5.70511135e+00 | 4.72818788e-01 -2.69706029e-02 -5.70511135e+00 48 -1.24079669e+02 -7.24793686e+00 -1.95974110e+01 | -1.24079669e+02 -7.24793686e+00 -1.95974110e+01 49 5.83073844e+01 9.77417943e+01 8.76491163e+01 | 5.83073844e+01 9.77417943e+01 8.76491163e+01 50 6.55410612e+01 -1.16475391e+02 8.32958277e+01 | 6.55410612e+01 -1.16475391e+02 8.32958277e+01 51 -5.25736386e+01 3.21932934e+01 -5.98058015e+01 | -5.25736386e+01 3.21932934e+01 -5.98058015e+01 52 -3.08250909e+00 -1.46907752e+00 1.11545480e+00 | -3.08250909e+00 -1.46907752e+00 1.11545480e+00 53 2.97873269e+00 3.29936081e+00 -5.84495354e+00 | 2.97873269e+00 3.29936081e+00 -5.84495354e+00 54 -8.35460832e-01 -8.38543646e-01 4.21759429e-01 | -8.35460832e-01 -8.38543646e-01 4.21759429e-01 55 5.25753543e+00 -2.72162232e+00 1.68902112e-01 | 5.25753543e+00 -2.72162232e+00 1.68902112e-01 56 -5.40634934e+00 3.25673044e+00 -3.54979928e+00 | -5.40634934e+00 3.25673044e+00 -3.54979928e+00 57 1.02533921e+00 5.20628604e+00 2.48017256e+00 | 1.02533921e+00 5.20628604e+00 2.48017256e+00 58 -1.41766026e+00 2.70941442e-01 -1.35917462e+00 | -1.41766026e+00 2.70941442e-01 -1.35917462e+00 59 9.61617727e-02 -1.25057301e+00 2.59322290e-01 | 9.61617727e-02 -1.25057301e+00 2.59322290e-01 60 -2.00468413e+00 -2.71571420e+00 1.04105552e+01 | -2.00468413e+00 -2.71571420e+00 1.04105552e+01 61 9.00941761e-01 1.34058376e+00 1.47521502e-01 | 9.00941761e-01 1.34058376e+00 1.47521502e-01 62 5.00080360e+01 -3.25568780e+01 6.12071748e+01 | 5.00080360e+01 -3.25568780e+01 6.12071748e+01 63 2.17029901e+00 -9.60915821e-01 8.65795156e-01 | 2.17029901e+00 -9.60915821e-01 8.65795156e-01 ------------------------------------------------------------------------------------------------------------------------- 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 = [15, 5, 47, 6, 63, 1, 3, 27, 48, 61, 51, 37, 19, 17, 40, 0, 46, 13, 53, 12, 26, 43, 39, 35, 50, 54, 20, 7, 52, 55, 49, 32, 31, 60, 42, 23, 44, 11, 58, 22, 14, 56, 34, 21, 36, 57, 16, 2, 8, 30, 24, 10, 28, 18, 25, 29, 41, 45, 38, 62, 33, 9, 59, 4] 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)) = 320.6057412861692 V(r_1,...,r_N) = 320.60574128616963 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 -1.25076341e+00 -5.85883214e+00 -2.64197309e+00 | -1.25076341e+00 -5.85883214e+00 -2.64197309e+00 1 2.41946531e+01 -3.65296758e+01 -2.21486981e+01 | 2.41946531e+01 -3.65296758e+01 -2.21486981e+01 2 2.71633337e+00 -7.13842900e-01 -2.59362366e+00 | 2.71633337e+00 -7.13842900e-01 -2.59362366e+00 3 3.74060110e+01 5.84162853e+00 -1.04820914e+02 | 3.74060110e+01 5.84162853e+00 -1.04820914e+02 4 2.01531878e+00 -1.47193342e+00 -4.73209697e-01 | 2.01531878e+00 -1.47193342e+00 -4.73209697e-01 5 3.96302521e+01 -3.02855604e+01 -3.57703490e+01 | 3.96302521e+01 -3.02855604e+01 -3.57703490e+01 6 -5.27565019e+01 2.74594373e+01 -1.22469817e+01 | -5.27565019e+01 2.74594373e+01 -1.22469817e+01 7 2.31199567e+01 1.85933800e+01 3.87060884e+01 | 2.31199567e+01 1.85933800e+01 3.87060884e+01 8 -2.80629507e+00 -1.85414514e+00 9.73911644e-01 | -2.80629507e+00 -1.85414514e+00 9.73911644e-01 9 -4.84613752e+01 -3.58574092e+00 4.15314480e+01 | -4.84613752e+01 -3.58574092e+00 4.15314480e+01 10 4.69245472e+01 1.13809597e+01 -4.18393515e+01 | 4.69245472e+01 1.13809597e+01 -4.18393515e+01 11 4.88688369e+01 -6.70343064e+01 -3.01208652e+01 | 4.88688369e+01 -6.70343064e+01 -3.01208652e+01 12 1.44873517e+00 -5.43524792e-01 1.94412107e+00 | 1.44873517e+00 -5.43524792e-01 1.94412107e+00 13 2.79187450e+01 -2.33182226e+01 -1.92315758e+01 | 2.79187450e+01 -2.33182226e+01 -1.92315758e+01 14 1.38187694e+01 -3.58680203e+01 3.32509087e+01 | 1.38187694e+01 -3.58680203e+01 3.32509087e+01 15 -9.80154212e+01 5.63696379e+00 -4.53396905e+01 | -9.80154212e+01 5.63696379e+00 -4.53396905e+01 16 -1.30618718e+01 -3.13992486e+01 -1.73951434e+01 | -1.30618718e+01 -3.13992486e+01 -1.73951434e+01 17 -1.06663392e+01 -3.67104078e-01 4.40040985e+00 | -1.06663392e+01 -3.67104078e-01 4.40040985e+00 18 1.97653202e+01 1.84598499e-01 -4.99418078e+00 | 1.97653202e+01 1.84598499e-01 -4.99418078e+00 19 -1.04008268e+02 1.12641612e+02 -3.39887424e+01 | -1.04008268e+02 1.12641612e+02 -3.39887424e+01 20 -4.42405704e+01 1.78917739e+01 5.81903496e+01 | -4.42405704e+01 1.78917739e+01 5.81903496e+01 21 5.63832305e+00 4.33148378e+00 3.04654827e+00 | 5.63832305e+00 4.33148378e+00 3.04654827e+00 22 4.92809871e-01 2.38410100e+01 6.46049031e+00 | 4.92809871e-01 2.38410100e+01 6.46049031e+00 23 6.85524584e-01 4.23002008e+00 1.11868911e+01 | 6.85524584e-01 4.23002008e+00 1.11868911e+01 24 1.50543711e+00 -1.19558724e+00 5.21574927e-01 | 1.50543711e+00 -1.19558724e+00 5.21574927e-01 25 -1.39076571e+01 1.83382676e+01 -1.62523456e+01 | -1.39076571e+01 1.83382676e+01 -1.62523456e+01 26 -1.77829863e+00 -2.06196918e+00 -7.74192065e-01 | -1.77829863e+00 -2.06196918e+00 -7.74192065e-01 27 2.18016047e+00 7.98748806e-01 1.64354002e+00 | 2.18016047e+00 7.98748806e-01 1.64354002e+00 28 -3.47560929e+01 4.83694082e+01 5.01672659e+01 | -3.47560929e+01 4.83694082e+01 5.01672659e+01 29 3.11871518e-03 -3.09140303e+00 -1.58508848e+00 | 3.11871518e-03 -3.09140303e+00 -1.58508848e+00 30 1.03923832e+02 -1.10191709e+02 3.51697504e+01 | 1.03923832e+02 -1.10191709e+02 3.51697504e+01 31 -4.51733992e+00 7.17598970e+00 -6.92362139e+00 | -4.51733992e+00 7.17598970e+00 -6.92362139e+00 32 -5.32003417e+00 -5.74189797e+00 -5.14597092e+00 | -5.32003417e+00 -5.74189797e+00 -5.14597092e+00 33 5.70034001e+00 3.70325271e+00 3.89507907e+00 | 5.70034001e+00 3.70325271e+00 3.89507907e+00 34 -4.06969826e+01 2.82154793e+01 3.83920260e+01 | -4.06969826e+01 2.82154793e+01 3.83920260e+01 35 -1.02129469e+01 -2.48409523e+01 -2.32537233e+01 | -1.02129469e+01 -2.48409523e+01 -2.32537233e+01 36 -1.02239086e+02 -6.60383410e+01 -3.67024210e+01 | -1.02239086e+02 -6.60383410e+01 -3.67024210e+01 37 1.01564791e+02 6.77270466e+01 3.47799906e+01 | 1.01564791e+02 6.77270466e+01 3.47799906e+01 38 -5.42192029e+01 -6.63019212e+01 -3.60205409e+01 | -5.42192029e+01 -6.63019212e+01 -3.60205409e+01 39 -1.07687111e+01 3.76217901e+01 4.84868059e+01 | -1.07687111e+01 3.76217901e+01 4.84868059e+01 40 -1.21193114e+01 -9.11950311e+00 -4.28117789e+00 | -1.21193114e+01 -9.11950311e+00 -4.28117789e+00 41 1.22467954e+01 6.66818864e+00 7.48403423e+00 | 1.22467954e+01 6.66818864e+00 7.48403423e+00 42 7.19915865e+01 1.41021531e+01 5.51249019e+01 | 7.19915865e+01 1.41021531e+01 5.51249019e+01 43 1.65868174e+01 -8.92812535e+00 -1.54712454e+01 | 1.65868174e+01 -8.92812535e+00 -1.54712454e+01 44 -2.20686190e+00 -7.86479679e+00 -1.01755602e+01 | -2.20686190e+00 -7.86479679e+00 -1.01755602e+01 45 1.78466122e+00 8.55208267e+00 9.12801266e+00 | 1.78466122e+00 8.55208267e+00 9.12801266e+00 46 1.38875948e+01 -1.86325300e+00 6.05300947e+00 | 1.38875948e+01 -1.86325300e+00 6.05300947e+00 47 -1.90541489e+01 -9.57485716e+00 1.82005533e+01 | -1.90541489e+01 -9.57485716e+00 1.82005533e+01 48 -1.56031407e+02 -1.94199966e+02 -2.97542991e+02 | -1.56031407e+02 -1.94199966e+02 -2.97542991e+02 49 1.54105858e+02 1.91308745e+02 2.98368499e+02 | 1.54105858e+02 1.91308745e+02 2.98368499e+02 50 -1.22604063e+01 -6.98126354e-01 8.62948634e+00 | -1.22604063e+01 -6.98126354e-01 8.62948634e+00 51 2.03179467e+00 3.03390707e+01 -3.10492838e+01 | 2.03179467e+00 3.03390707e+01 -3.10492838e+01 52 6.38014609e+01 5.76780346e+01 1.11453531e+01 | 6.38014609e+01 5.76780346e+01 1.11453531e+01 53 -7.83808657e-01 6.59765499e+00 -6.48437933e+00 | -7.83808657e-01 6.59765499e+00 -6.48437933e+00 54 -5.17296402e+00 -1.60686548e+00 -7.37665179e+00 | -5.17296402e+00 -1.60686548e+00 -7.37665179e+00 55 6.31246506e+00 1.46621325e+00 6.36681602e+00 | 6.31246506e+00 1.46621325e+00 6.36681602e+00 56 -6.22029243e+00 5.70091338e+00 1.01709643e+00 | -6.22029243e+00 5.70091338e+00 1.01709643e+00 57 -1.14189925e+01 -3.50375709e-01 1.54454844e+01 | -1.14189925e+01 -3.50375709e-01 1.54454844e+01 58 -2.16310639e+01 -4.11139401e+01 -4.12724299e+01 | -2.16310639e+01 -4.11139401e+01 -4.12724299e+01 59 3.45867270e+01 3.98196900e+01 3.40114437e+01 | 3.45867270e+01 3.98196900e+01 3.40114437e+01 60 -1.88447019e+01 -3.14460223e+01 -2.58631119e+01 | -1.88447019e+01 -3.14460223e+01 -2.58631119e+01 61 2.54804197e+01 4.20589980e+01 2.39792332e+01 | 2.54804197e+01 4.20589980e+01 2.39792332e+01 62 -1.70357070e+01 -4.08213799e+01 1.91777470e+01 | -1.70357070e+01 -4.08213799e+01 1.91777470e+01 63 2.41254277e+01 1.76065544e+01 1.29011625e+01 | 2.41254277e+01 1.76065544e+01 1.29011625e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [62, 38, 29, 24, 34, 33, 14, 56, 15, 50, 31, 53, 41, 44, 6, 8, 25, 46, 45, 63, 27, 49, 23, 22, 3, 16, 55, 20, 59, 2, 61, 10, 42, 5, 4, 54, 48, 40, 1, 43, 37, 12, 32, 39, 13, 18, 17, 52, 36, 21, 9, 60, 47, 11, 35, 26, 7, 58, 57, 28, 51, 30, 0, 19] 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)) = 5603.440997873962 V(r_1,...,r_N) = 5603.440997873961 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 3.04979133e+00 6.75342709e+00 3.37587676e+00 | 3.04979133e+00 6.75342709e+00 3.37587676e+00 1 -2.07319242e+02 -5.62727640e+02 1.28142970e+02 | -2.07319242e+02 -5.62727640e+02 1.28142970e+02 2 3.58769769e+02 1.73623960e+02 -3.95923266e+02 | 3.58769769e+02 1.73623960e+02 -3.95923266e+02 3 -6.45957886e-01 1.70483145e+01 -1.48753226e+01 | -6.45957886e-01 1.70483145e+01 -1.48753226e+01 4 -2.08436874e+00 4.47180077e+00 6.75257624e+00 | -2.08436874e+00 4.47180077e+00 6.75257624e+00 5 8.04493273e+01 -3.67921386e+01 -8.00930582e+01 | 8.04493273e+01 -3.67921386e+01 -8.00930582e+01 6 -1.60050751e+02 3.84928394e+02 2.66792260e+02 | -1.60050751e+02 3.84928394e+02 2.66792260e+02 7 -2.95485318e+03 -1.64412146e+03 3.75969591e+03 | -2.95485318e+03 -1.64412146e+03 3.75969591e+03 8 6.59087095e-01 2.68163584e+00 1.38700188e+00 | 6.59087095e-01 2.68163584e+00 1.38700188e+00 9 -3.95629812e+01 1.04315961e+02 -7.33010431e+01 | -3.95629812e+01 1.04315961e+02 -7.33010431e+01 10 1.12772095e+01 1.95037881e+01 -2.95618843e+01 | 1.12772095e+01 1.95037881e+01 -2.95618843e+01 11 8.52355835e+02 -6.56296116e+02 -1.00845019e+03 | 8.52355835e+02 -6.56296116e+02 -1.00845019e+03 12 2.33622137e+00 -1.47027431e+02 7.27149511e+01 | 2.33622137e+00 -1.47027431e+02 7.27149511e+01 13 3.55995040e+01 2.40978792e+01 2.87155613e+01 | 3.55995040e+01 2.40978792e+01 2.87155613e+01 14 9.29061757e+00 1.28311220e+01 1.89878249e+01 | 9.29061757e+00 1.28311220e+01 1.89878249e+01 15 -6.18483388e+02 -7.63968852e+02 9.82082888e+02 | -6.18483388e+02 -7.63968852e+02 9.82082888e+02 16 2.43987309e+00 -1.30853005e+00 2.68873052e+00 | 2.43987309e+00 -1.30853005e+00 2.68873052e+00 17 -1.12370611e+02 -1.75216409e+02 1.61901208e+02 | -1.12370611e+02 -1.75216409e+02 1.61901208e+02 18 1.04140315e+02 1.96064060e+02 -1.78650711e+02 | 1.04140315e+02 1.96064060e+02 -1.78650711e+02 19 -5.43369070e+02 4.28267571e+02 -2.08101477e+02 | -5.43369070e+02 4.28267571e+02 -2.08101477e+02 20 2.99892258e+03 1.55956916e+03 -3.76451342e+03 | 2.99892258e+03 1.55956916e+03 -3.76451342e+03 21 -6.32224081e+01 -2.99776556e+01 3.01449571e+01 | -6.32224081e+01 -2.99776556e+01 3.01449571e+01 22 2.97832334e+00 4.87051918e-01 9.30715792e+00 | 2.97832334e+00 4.87051918e-01 9.30715792e+00 23 -5.25555707e+02 1.97211775e+03 -7.37479318e+02 | -5.25555707e+02 1.97211775e+03 -7.37479318e+02 24 -1.71116169e+03 -1.37443431e+03 -1.92121294e+03 | -1.71116169e+03 -1.37443431e+03 -1.92121294e+03 25 1.73192390e+03 1.37122944e+03 1.93419410e+03 | 1.73192390e+03 1.37122944e+03 1.93419410e+03 26 -2.28346879e+01 -3.93941961e+01 -2.77028975e+01 | -2.28346879e+01 -3.93941961e+01 -2.77028975e+01 27 1.32423393e+01 3.27648655e+01 2.64300182e+01 | 1.32423393e+01 3.27648655e+01 2.64300182e+01 28 -2.13249301e+02 1.39444612e+03 7.23911789e+01 | -2.13249301e+02 1.39444612e+03 7.23911789e+01 29 2.35665564e+01 -7.74262989e+01 -3.69210468e+01 | 2.35665564e+01 -7.74262989e+01 -3.69210468e+01 30 5.77707876e+02 -3.77901989e+02 1.72662459e+02 | 5.77707876e+02 -3.77901989e+02 1.72662459e+02 31 -7.85827122e+00 -8.08296228e+00 -1.16385890e+01 | -7.85827122e+00 -8.08296228e+00 -1.16385890e+01 32 -1.57916928e+02 -3.20053339e+02 -2.89078629e+02 | -1.57916928e+02 -3.20053339e+02 -2.89078629e+02 33 -1.40251976e+03 -2.11704971e+02 8.40363014e+02 | -1.40251976e+03 -2.11704971e+02 8.40363014e+02 34 1.48794206e+03 5.68815614e+02 -4.46339526e+02 | 1.48794206e+03 5.68815614e+02 -4.46339526e+02 35 -6.76817879e+02 1.04906019e+03 -1.11586064e+03 | -6.76817879e+02 1.04906019e+03 -1.11586064e+03 36 -8.73532037e+00 9.10074321e+00 -6.99577108e+00 | -8.73532037e+00 9.10074321e+00 -6.99577108e+00 37 -3.65390608e+00 -7.33662576e+00 3.81242716e+00 | -3.65390608e+00 -7.33662576e+00 3.81242716e+00 38 -1.66963652e+01 -3.26307456e+02 -1.51154869e+02 | -1.66963652e+01 -3.26307456e+02 -1.51154869e+02 39 2.34920901e+01 3.21491497e+02 1.35619806e+02 | 2.34920901e+01 3.21491497e+02 1.35619806e+02 40 1.87673340e+00 6.45314106e+00 6.17693716e-01 | 1.87673340e+00 6.45314106e+00 6.17693716e-01 41 -3.17703170e+02 6.75018760e+02 -4.56962083e+02 | -3.17703170e+02 6.75018760e+02 -4.56962083e+02 42 -9.36838425e+02 -2.51180481e+03 -3.99668323e+03 | -9.36838425e+02 -2.51180481e+03 -3.99668323e+03 43 9.09861432e+02 2.53431210e+03 3.95717860e+03 | 9.09861432e+02 2.53431210e+03 3.95717860e+03 44 2.55285898e+02 -7.02718511e+02 4.01586685e+02 | 2.55285898e+02 -7.02718511e+02 4.01586685e+02 45 6.31651622e+01 4.28011788e+01 4.59424311e+01 | 6.31651622e+01 4.28011788e+01 4.59424311e+01 46 9.59481935e+02 -1.33633038e+03 7.17701634e+02 | 9.59481935e+02 -1.33633038e+03 7.17701634e+02 47 -2.37075593e+00 4.42514749e-01 -9.42521078e+00 | -2.37075593e+00 4.42514749e-01 -9.42521078e+00 48 -3.17744469e+02 1.28882312e+01 -3.72456319e+02 | -3.17744469e+02 1.28882312e+01 -3.72456319e+02 49 3.07062349e+02 5.51744099e+01 3.99811161e+02 | 3.07062349e+02 5.51744099e+01 3.99811161e+02 50 5.23141622e+02 -1.97614921e+03 7.27924054e+02 | 5.23141622e+02 -1.97614921e+03 7.27924054e+02 51 -1.20543636e+01 5.53817878e+00 -5.63197132e+00 | -1.20543636e+01 5.53817878e+00 -5.63197132e+00 52 -5.75571938e+02 6.77138207e+01 1.13951771e+02 | -5.75571938e+02 6.77138207e+01 1.13951771e+02 53 2.80370331e+02 2.07060567e+02 2.79254273e+02 | 2.80370331e+02 2.07060567e+02 2.79254273e+02 54 -3.58783037e+01 -4.15076117e+01 -4.20501581e+01 | -3.58783037e+01 -4.15076117e+01 -4.20501581e+01 55 3.99678280e+01 3.69453984e+01 3.89732924e+01 | 3.99678280e+01 3.69453984e+01 3.89732924e+01 56 2.17553058e+01 -1.78615782e+01 1.29415941e+01 | 2.17553058e+01 -1.78615782e+01 1.29415941e+01 57 -4.57756909e+02 8.54580970e+02 -6.46683236e+02 | -4.57756909e+02 8.54580970e+02 -6.46683236e+02 58 -2.84837137e+01 5.88643345e+01 2.99955250e+01 | -2.84837137e+01 5.88643345e+01 2.99955250e+01 59 -1.53750294e+00 -2.70267105e+00 -2.15353382e+00 | -1.53750294e+00 -2.70267105e+00 -2.15353382e+00 60 4.48631234e+02 -8.47330350e+02 6.52098865e+02 | 4.48631234e+02 -8.47330350e+02 6.52098865e+02 61 -7.03581939e+00 -2.21555225e+00 -5.66443904e+00 | -7.03581939e+00 -2.21555225e+00 -5.66443904e+00 62 -1.54380460e+02 -4.80568427e+02 -6.28030373e+02 | -1.54380460e+02 -4.80568427e+02 -6.28030373e+02 63 1.65574503e+02 4.67803522e+02 6.27454692e+02 | 1.65574503e+02 4.67803522e+02 6.27454692e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = C Fe Mn Si (Configuration in file "config-CFeMnSi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [46, 6, 49, 59, 29, 13, 1, 8, 7, 57, 16, 21, 39, 5, 63, 18, 10, 47, 15, 61, 24, 11, 56, 60, 20, 31, 44, 35, 41, 4, 45, 25, 43, 50, 53, 27, 40, 48, 54, 12, 36, 28, 51, 32, 26, 30, 0, 17, 37, 2, 33, 42, 62, 34, 38, 58, 22, 9, 55, 3, 23, 19, 52, 14] 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)) = 514.8011105284676 V(r_1,...,r_N) = 514.8011105284677 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 -1.33454916e+01 -1.23051938e+01 -2.46298705e+01 | -1.33454916e+01 -1.23051938e+01 -2.46298705e+01 1 2.61107728e+01 -2.43747290e+01 2.04442322e+01 | 2.61107728e+01 -2.43747290e+01 2.04442322e+01 2 2.27664301e+01 2.06252946e+01 -9.52116681e+00 | 2.27664301e+01 2.06252946e+01 -9.52116681e+00 3 -4.92637225e+02 5.45814741e+02 -4.92370524e+02 | -4.92637225e+02 5.45814741e+02 -4.92370524e+02 4 -8.60518448e+00 -6.71724829e+00 -7.68039814e+00 | -8.60518448e+00 -6.71724829e+00 -7.68039814e+00 5 -8.43515971e+00 4.85198812e+01 -2.55954997e+01 | -8.43515971e+00 4.85198812e+01 -2.55954997e+01 6 -2.01917366e+01 2.54527330e+01 2.00983038e+01 | -2.01917366e+01 2.54527330e+01 2.00983038e+01 7 -2.05379764e+00 -2.37371466e+00 6.74726225e+00 | -2.05379764e+00 -2.37371466e+00 6.74726225e+00 8 -9.49512776e+00 -5.16473138e+00 -1.02611784e+01 | -9.49512776e+00 -5.16473138e+00 -1.02611784e+01 9 -1.00326557e+02 -6.24179532e+01 7.50721421e+01 | -1.00326557e+02 -6.24179532e+01 7.50721421e+01 10 9.76356274e+01 8.08231967e+01 -7.17456891e+01 | 9.76356274e+01 8.08231967e+01 -7.17456891e+01 11 -1.71689767e+00 -1.26962886e+00 1.86298066e+00 | -1.71689767e+00 -1.26962886e+00 1.86298066e+00 12 1.67158795e+01 -3.65763609e+00 9.32418517e+00 | 1.67158795e+01 -3.65763609e+00 9.32418517e+00 13 1.47829060e+01 -2.46440721e+01 -1.45788487e+01 | 1.47829060e+01 -2.46440721e+01 -1.45788487e+01 14 4.66588244e+02 -5.73174506e+02 5.02256045e+02 | 4.66588244e+02 -5.73174506e+02 5.02256045e+02 15 -4.24462182e+01 3.44840588e+01 -1.14663728e+02 | -4.24462182e+01 3.44840588e+01 -1.14663728e+02 16 -1.38569473e+01 -1.30177012e+01 -1.22677262e+01 | -1.38569473e+01 -1.30177012e+01 -1.22677262e+01 17 -1.41085139e+02 7.92308225e+01 -1.98173325e+02 | -1.41085139e+02 7.92308225e+01 -1.98173325e+02 18 7.45866517e-01 7.69288822e-01 6.79906340e+00 | 7.45866517e-01 7.69288822e-01 6.79906340e+00 19 -1.69255348e+00 1.08658521e-01 -1.36933548e+00 | -1.69255348e+00 1.08658521e-01 -1.36933548e+00 20 2.10791324e+02 -1.09452936e+02 1.41833721e+02 | 2.10791324e+02 -1.09452936e+02 1.41833721e+02 21 -4.15743079e+00 -4.22986456e+00 3.21528360e+00 | -4.15743079e+00 -4.22986456e+00 3.21528360e+00 22 -5.07601118e+01 3.94409644e+01 6.48229715e+01 | -5.07601118e+01 3.94409644e+01 6.48229715e+01 23 1.79139307e+00 2.47832902e+00 1.20102818e+00 | 1.79139307e+00 2.47832902e+00 1.20102818e+00 24 -1.27500239e+01 -2.52576895e+01 -9.64449814e+00 | -1.27500239e+01 -2.52576895e+01 -9.64449814e+00 25 2.17650622e+01 2.32641911e+01 7.48016280e+00 | 2.17650622e+01 2.32641911e+01 7.48016280e+00 26 -5.27251218e-02 -3.72918456e-01 -1.55730796e-01 | -5.27251218e-02 -3.72918456e-01 -1.55730796e-01 27 -5.37125003e-01 -7.65115602e-01 -1.27150307e-01 | -5.37125003e-01 -7.65115602e-01 -1.27150307e-01 28 6.28454679e-01 -3.20704583e+00 -2.25477181e+00 | 6.28454679e-01 -3.20704583e+00 -2.25477181e+00 29 -3.56998201e+00 1.72828108e+00 3.78756142e+00 | -3.56998201e+00 1.72828108e+00 3.78756142e+00 30 2.37126519e-01 5.33219675e+00 -7.56674178e+00 | 2.37126519e-01 5.33219675e+00 -7.56674178e+00 31 5.57509072e+00 -2.45747678e-02 6.13614213e+00 | 5.57509072e+00 -2.45747678e-02 6.13614213e+00 32 -5.74846433e-01 3.78188862e-01 -1.30504735e+00 | -5.74846433e-01 3.78188862e-01 -1.30504735e+00 33 -1.90068131e+01 7.61328482e+00 -1.19436606e+01 | -1.90068131e+01 7.61328482e+00 -1.19436606e+01 34 -3.23103086e+01 -1.87684814e+01 -4.36264029e+01 | -3.23103086e+01 -1.87684814e+01 -4.36264029e+01 35 -1.26749632e+00 4.22000572e+01 3.32090797e+01 | -1.26749632e+00 4.22000572e+01 3.32090797e+01 36 2.03617595e+01 -8.91055621e+00 1.20008474e+01 | 2.03617595e+01 -8.91055621e+00 1.20008474e+01 37 9.42843079e-01 1.62296139e+00 -7.91009918e-01 | 9.42843079e-01 1.62296139e+00 -7.91009918e-01 38 -1.52051285e+00 9.23327426e-01 1.13727935e+00 | -1.52051285e+00 9.23327426e-01 1.13727935e+00 39 1.19754907e+01 -5.55658734e+00 -3.65841856e+00 | 1.19754907e+01 -5.55658734e+00 -3.65841856e+00 40 1.49124177e+01 -2.57774025e+01 1.57485043e+01 | 1.49124177e+01 -2.57774025e+01 1.57485043e+01 41 6.66022420e+00 -6.22567502e+00 -6.30328810e+00 | 6.66022420e+00 -6.22567502e+00 -6.30328810e+00 42 4.49206032e+01 -6.13264432e+01 8.56128871e+01 | 4.49206032e+01 -6.13264432e+01 8.56128871e+01 43 3.18970753e+02 -2.93136448e+02 -2.91012527e+02 | 3.18970753e+02 -2.93136448e+02 -2.91012527e+02 44 -1.26687810e+00 1.19854689e+00 2.87873370e+00 | -1.26687810e+00 1.19854689e+00 2.87873370e+00 45 -1.72634218e+00 -2.00171858e+00 1.80463790e+00 | -1.72634218e+00 -2.00171858e+00 1.80463790e+00 46 2.87464447e+01 -2.03467539e+01 2.09009528e+01 | 2.87464447e+01 -2.03467539e+01 2.09009528e+01 47 1.29685156e+01 -2.06047431e+00 -1.13841188e+01 | 1.29685156e+01 -2.06047431e+00 -1.13841188e+01 48 -9.43665837e+00 -9.97589337e+00 -1.02813916e+01 | -9.43665837e+00 -9.97589337e+00 -1.02813916e+01 49 -1.82819071e+02 -2.44877131e+02 2.06505140e+02 | -1.82819071e+02 -2.44877131e+02 2.06505140e+02 50 2.41953263e+02 2.33191482e+02 -2.31237191e+02 | 2.41953263e+02 2.33191482e+02 -2.31237191e+02 51 1.09866166e+01 8.70635841e+00 6.83417900e+00 | 1.09866166e+01 8.70635841e+00 6.83417900e+00 52 -5.01646521e+01 1.65243900e+01 -2.02977842e+01 | -5.01646521e+01 1.65243900e+01 -2.02977842e+01 53 2.01319101e+01 5.74591061e-01 1.14637161e+01 | 2.01319101e+01 5.74591061e-01 1.14637161e+01 54 -2.59499447e+01 4.54354185e+00 3.10895651e+01 | -2.59499447e+01 4.54354185e+00 3.10895651e+01 55 -1.76289847e+00 -8.83289739e-01 -1.41481260e+00 | -1.76289847e+00 -8.83289739e-01 -1.41481260e+00 56 -2.51618280e+01 5.28826077e+01 4.73982406e+01 | -2.51618280e+01 5.28826077e+01 4.73982406e+01 57 2.86320602e+02 -4.48251296e+01 -3.44537977e+02 | 2.86320602e+02 -4.48251296e+01 -3.44537977e+02 58 -2.19329555e+02 -1.53129213e+02 -1.27595615e+02 | -2.19329555e+02 -1.53129213e+02 -1.27595615e+02 59 2.14814059e+02 1.65550509e+02 1.12129317e+02 | 2.14814059e+02 1.65550509e+02 1.12129317e+02 60 -3.14203444e+02 2.88204901e+02 2.82324160e+02 | -3.14203444e+02 2.88204901e+02 2.82324160e+02 61 3.55378052e+00 3.72991767e+00 -1.48677738e+01 | 3.55378052e+00 3.72991767e+00 -1.48677738e+01 62 -3.10716978e+02 3.35496774e+01 3.80827734e+02 | -3.10716978e+02 3.35496774e+01 3.80827734e+02 63 5.80200956e-01 7.61477521e-01 -8.28603395e-02 | 5.80200956e-01 7.61477521e-01 -8.28603395e-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.