element(s): ['Na'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.463', '1.4525207'] model name: EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.463, 0, 0], [-2.2315, 3.8650713770899, 0], [0, 0, 6.4826]] ========================================= Step Time Energy fmax BFGS: 0 15:20:39 -3.464713 0.6919 BFGS: 1 15:20:39 -3.479916 0.6753 BFGS: 2 15:20:39 -3.549801 0.6028 BFGS: 3 15:20:39 -3.610102 0.5458 BFGS: 4 15:20:39 -3.662829 0.5002 BFGS: 5 15:20:39 -3.709486 0.4606 BFGS: 6 15:20:39 -3.751070 0.4229 BFGS: 7 15:20:39 -3.788182 0.3853 BFGS: 8 15:20:39 -3.820988 0.3460 BFGS: 9 15:20:39 -3.849386 0.3035 BFGS: 10 15:20:39 -3.873212 0.2587 BFGS: 11 15:20:39 -3.892325 0.2129 BFGS: 12 15:20:39 -3.906639 0.1678 BFGS: 13 15:20:39 -3.916188 0.1242 BFGS: 14 15:20:39 -3.921168 0.0833 BFGS: 15 15:20:39 -3.922190 0.0592 BFGS: 16 15:20:39 -3.922303 0.0567 BFGS: 17 15:20:39 -3.923188 0.0540 BFGS: 18 15:20:39 -3.924955 0.0686 BFGS: 19 15:20:39 -3.927255 0.0797 BFGS: 20 15:20:39 -3.930013 0.0890 BFGS: 21 15:20:39 -3.933094 0.0973 BFGS: 22 15:20:39 -3.936315 0.1054 BFGS: 23 15:20:39 -3.939808 0.1132 BFGS: 24 15:20:39 -3.943722 0.1208 BFGS: 25 15:20:39 -3.948200 0.1280 BFGS: 26 15:20:39 -3.953369 0.1349 BFGS: 27 15:20:39 -3.959329 0.1415 BFGS: 28 15:20:39 -3.966139 0.1479 BFGS: 29 15:20:40 -3.973810 0.1540 BFGS: 30 15:20:40 -3.982297 0.1599 BFGS: 31 15:20:40 -3.991540 0.1655 BFGS: 32 15:20:40 -4.001497 0.1709 BFGS: 33 15:20:40 -4.012150 0.1758 BFGS: 34 15:20:40 -4.023512 0.1802 BFGS: 35 15:20:40 -4.035623 0.1839 BFGS: 36 15:20:40 -4.048500 0.1868 BFGS: 37 15:20:40 -4.062088 0.1888 BFGS: 38 15:20:40 -4.076269 0.1897 BFGS: 39 15:20:40 -4.090865 0.1888 BFGS: 40 15:20:40 -4.105634 0.1857 BFGS: 41 15:20:40 -4.120302 0.1806 BFGS: 42 15:20:40 -4.134731 0.1748 BFGS: 43 15:20:40 -4.148892 0.1693 BFGS: 44 15:20:40 -4.162818 0.1649 BFGS: 45 15:20:40 -4.176586 0.1621 BFGS: 46 15:20:40 -4.190307 0.1612 BFGS: 47 15:20:40 -4.204118 0.1621 BFGS: 48 15:20:40 -4.218157 0.1640 BFGS: 49 15:20:40 -4.232464 0.1647 BFGS: 50 15:20:40 -4.246909 0.1622 BFGS: 51 15:20:40 -4.261210 0.1552 BFGS: 52 15:20:40 -4.275111 0.1446 BFGS: 53 15:20:40 -4.288428 0.1315 BFGS: 54 15:20:40 -4.301050 0.1285 BFGS: 55 15:20:40 -4.312927 0.1312 BFGS: 56 15:20:40 -4.324051 0.1331 BFGS: 57 15:20:40 -4.334440 0.1339 BFGS: 58 15:20:40 -4.344118 0.1336 BFGS: 59 15:20:40 -4.353108 0.1320 BFGS: 60 15:20:40 -4.361425 0.1291 BFGS: 61 15:20:40 -4.369077 0.1249 BFGS: 62 15:20:40 -4.376059 0.1193 BFGS: 63 15:20:40 -4.382362 0.1127 BFGS: 64 15:20:40 -4.387974 0.1050 BFGS: 65 15:20:40 -4.392884 0.0966 BFGS: 66 15:20:40 -4.397082 0.0877 BFGS: 67 15:20:40 -4.400569 0.0785 BFGS: 68 15:20:40 -4.403354 0.0694 BFGS: 69 15:20:40 -4.405460 0.0603 BFGS: 70 15:20:40 -4.406937 0.0511 BFGS: 71 15:20:40 -4.407893 0.0544 BFGS: 72 15:20:40 -4.408608 0.0599 BFGS: 73 15:20:40 -4.409520 0.0596 BFGS: 74 15:20:40 -4.411068 0.0511 BFGS: 75 15:20:40 -4.412972 0.0305 BFGS: 76 15:20:40 -4.413918 0.0086 BFGS: 77 15:20:40 -4.414103 0.0034 BFGS: 78 15:20:40 -4.414138 0.0006 BFGS: 79 15:20:40 -4.414139 0.0001 BFGS: 80 15:20:40 -4.414139 0.0000 BFGS: 81 15:20:40 -4.414139 0.0000 BFGS: 82 15:20:40 -4.414139 0.0000 Minimization converged after 82 steps. Maximum force component: 1.934999918174048e-32 eV/Angstrom Maximum stress component: 1.184332200522014e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.32529574e-53 0.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.7676602486500967, 1.6316307525291626e-16, 1.0480994691256324e-37], [-1.8838301243250484, 3.2628894881597827, 1.5944467914830655e-37], [5.0279499455430425e-37, 8.643497662615425e-37, 12.303147661995098]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.93499992e-32 -1.34060727e-32 -1.57966670e-33] [-1.93499992e-32 1.34060727e-32 3.32131884e-70]] stress = [-3.10657038e-11 -3.10657038e-11 -1.18433220e-10 -2.55870732e-35 -4.43181109e-35 3.06992568e-27] energy per atom = -1.1035348155197402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0