element(s): ['C', 'V'] AFLOW prototype label: A7B8_cP60_212_a2d_ce Parameter names: ['a', 'x2', 'y3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3869', '0.37824378', '0.62880062', '0.37381755', '0.14250186', '0.37243036', '0.11945015'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'V', 'V'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.125 0.62880062 0.62119938] [0.125 0.37381755 0.87618245] [0.37824378 0.37824378 0.37824378] [0.14250186 0.37243036 0.11945015]] spacegroup = 212 cell = [[8.3869, 0, 0], [0, 8.3869, 0], [0, 0, 8.3869]] ========================================= Step Time Energy fmax BFGS: 0 11:30:58 -1066.826676 122.326601 BFGS: 1 11:30:58 -1198.421568 81.557879 BFGS: 2 11:30:58 -1226.461507 77.590223 BFGS: 3 11:30:58 -1247.913926 71.873871 BFGS: 4 11:30:58 -1263.977303 67.825337 BFGS: 5 11:30:58 -1278.139158 64.489607 BFGS: 6 11:30:58 -1291.013437 61.921983 BFGS: 7 11:30:58 -1302.561783 59.815010 BFGS: 8 11:30:58 -1313.536627 57.434297 BFGS: 9 11:30:58 -1323.563956 55.436815 BFGS: 10 11:30:58 -1332.997772 53.581683 BFGS: 11 11:30:59 -1341.974884 51.833584 BFGS: 12 11:30:59 -1350.578916 50.161301 BFGS: 13 11:30:59 -1358.861214 48.544548 BFGS: 14 11:30:59 -1366.849074 46.976966 BFGS: 15 11:30:59 -1374.566455 45.452302 BFGS: 16 11:30:59 -1382.035057 43.956867 BFGS: 17 11:31:00 -1389.255438 42.497806 BFGS: 18 11:31:00 -1396.242869 41.068445 BFGS: 19 11:31:01 -1403.004783 39.664575 BFGS: 20 11:31:01 -1409.542783 38.287366 BFGS: 21 11:31:01 -1415.859632 36.939030 BFGS: 22 11:31:01 -1421.964247 35.616697 BFGS: 23 11:31:01 -1427.863825 34.317328 BFGS: 24 11:31:01 -1433.561213 33.039154 BFGS: 25 11:31:01 -1439.054739 31.786479 BFGS: 26 11:31:01 -1444.342885 30.562096 BFGS: 27 11:31:02 -1449.434761 29.361711 BFGS: 28 11:31:02 -1454.336174 28.186354 BFGS: 29 11:31:02 -1459.048962 27.031916 BFGS: 30 11:31:02 -1463.579276 25.892424 BFGS: 31 11:31:02 -1467.930156 24.768617 BFGS: 32 11:31:02 -1472.102922 23.662816 BFGS: 33 11:31:02 -1476.098849 22.575325 BFGS: 34 11:31:02 -1479.919525 21.506278 BFGS: 35 11:31:03 -1483.566753 20.455692 BFGS: 36 11:31:03 -1487.042477 19.423507 BFGS: 37 11:31:04 -1490.348729 18.409598 BFGS: 38 11:31:04 -1493.487598 17.413800 BFGS: 39 11:31:04 -1496.461197 16.435911 BFGS: 40 11:31:04 -1499.271649 15.475708 BFGS: 41 11:31:04 -1501.921075 14.532944 BFGS: 42 11:31:04 -1504.411584 13.607363 BFGS: 43 11:31:05 -1506.745266 12.698695 BFGS: 44 11:31:05 -1508.924193 11.806660 BFGS: 45 11:31:05 -1510.950414 10.930973 BFGS: 46 11:31:05 -1512.825956 10.071338 BFGS: 47 11:31:05 -1514.552827 9.227456 BFGS: 48 11:31:05 -1516.133016 8.399018 BFGS: 49 11:31:05 -1517.568493 7.585705 BFGS: 50 11:31:05 -1518.861213 6.787188 BFGS: 51 11:31:05 -1520.013117 6.003121 BFGS: 52 11:31:06 -1521.026135 5.233137 BFGS: 53 11:31:06 -1521.902181 4.476835 BFGS: 54 11:31:06 -1522.643154 3.733767 BFGS: 55 11:31:06 -1523.250931 3.003404 BFGS: 56 11:31:06 -1523.727352 2.285077 BFGS: 57 11:31:06 -1524.074193 1.577843 BFGS: 58 11:31:06 -1524.293092 0.880102 BFGS: 59 11:31:06 -1524.385313 0.187982 BFGS: 60 11:31:06 -1524.388667 0.027674 BFGS: 61 11:31:06 -1524.388695 0.019682 BFGS: 62 11:31:07 -1524.388747 0.002794 BFGS: 63 11:31:07 -1524.388749 0.001775 BFGS: 64 11:31:07 -1524.388749 0.001124 BFGS: 65 11:31:07 -1524.388750 0.000786 BFGS: 66 11:31:07 -1524.388750 0.000524 BFGS: 67 11:31:07 -1524.388750 0.000320 BFGS: 68 11:31:07 -1524.388750 0.000129 BFGS: 69 11:31:07 -1524.388750 0.000045 BFGS: 70 11:31:07 -1524.388750 0.000008 BFGS: 71 11:31:07 -1524.388750 0.000004 BFGS: 72 11:31:07 -1524.388750 0.000001 BFGS: 73 11:31:07 -1524.388750 0.000001 BFGS: 74 11:31:07 -1524.388750 0.000000 BFGS: 75 11:31:07 -1524.388750 0.000000 BFGS: 76 11:31:08 -1524.388750 0.000000 BFGS: 77 11:31:08 -1524.388750 0.000000 BFGS: 78 11:31:08 -1524.388750 0.000000 BFGS: 79 11:31:08 -1524.388750 0.000000 Minimization converged after 79 steps. Maximum force component: 3.4987923409987116e-09 eV/Angstrom Maximum stress component: 4.16606681262858e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.125 0.125 0.125 ] [0.375 0.875 0.625 ] [0.875 0.625 0.375 ] [0.625 0.375 0.875 ] [0.125 0.62510316 0.62489684] [0.375 0.37489684 0.12489684] [0.875 0.12510316 0.87510316] [0.625 0.87489684 0.37510316] [0.62489684 0.125 0.62510316] [0.12489684 0.375 0.37489684] [0.87510316 0.875 0.12510316] [0.37510316 0.625 0.87489684] [0.62510316 0.62489684 0.125 ] [0.37489684 0.12489684 0.375 ] [0.12510316 0.87510316 0.875 ] [0.87489684 0.37510316 0.625 ] [0.125 0.37535757 0.87464243] [0.375 0.62464243 0.37464243] [0.875 0.87535757 0.62535757] [0.625 0.12464243 0.12535757] [0.87464243 0.125 0.37535757] [0.37464243 0.375 0.62464243] [0.62535757 0.875 0.87535757] [0.12535757 0.625 0.12464243] [0.37535757 0.87464243 0.125 ] [0.62464243 0.37464243 0.375 ] [0.87535757 0.62535757 0.875 ] [0.12464243 0.12535757 0.625 ] [0.37448371 0.37448371 0.37448371] [0.12551629 0.62551629 0.87448371] [0.62551629 0.87448371 0.12551629] [0.87448371 0.12551629 0.62551629] [0.62448371 0.12448371 0.37551629] [0.87551629 0.87551629 0.87551629] [0.12448371 0.37551629 0.62448371] [0.37551629 0.62448371 0.12448371] [0.11990686 0.37511323 0.12507553] [0.38009314 0.62488677 0.62507553] [0.88009314 0.87511323 0.37492447] [0.61990686 0.12488677 0.87492447] [0.12507553 0.11990686 0.37511323] [0.62507553 0.38009314 0.62488677] [0.37492447 0.88009314 0.87511323] [0.87492447 0.61990686 0.12488677] [0.37511323 0.12507553 0.11990686] [0.62488677 0.62507553 0.38009314] [0.87511323 0.37492447 0.88009314] [0.12488677 0.87492447 0.61990686] [0.62511323 0.86990686 0.62492447] [0.87488677 0.13009314 0.12492447] [0.12511323 0.63009314 0.37507553] [0.37488677 0.36990686 0.87507553] [0.36990686 0.87507553 0.37488677] [0.63009314 0.37507553 0.12511323] [0.13009314 0.12492447 0.87488677] [0.86990686 0.62492447 0.62511323] [0.37507553 0.12511323 0.63009314] [0.87507553 0.37488677 0.36990686] [0.62492447 0.62511323 0.86990686] [0.12492447 0.87488677 0.13009314]] cellpar = Cell([[8.797760672649042, -1.9382016534753647e-32, -1.3320064280427375e-32], [7.436405969407537e-32, 8.797760672649042, 8.535694258043184e-19], [7.490091380336856e-33, 8.535694258043299e-19, 8.797760672649042]]) forces = [[ 4.62680630e-30 1.01934326e-29 4.62680630e-30] [-5.78350787e-31 -4.90982588e-49 -5.06056939e-30] [-9.77714991e-62 -1.15670157e-29 -1.12224592e-48] [-4.62680630e-30 -1.59046467e-30 5.78350787e-31] [ 4.62680630e-30 -3.33804601e-10 3.33804601e-10] [ 3.10570988e-42 3.33804601e-10 3.33804601e-10] [ 4.62680630e-30 -3.33804601e-10 -3.33804601e-10] [-4.62680630e-30 3.33804601e-10 -3.33804601e-10] [ 3.33804601e-10 -3.06510755e-29 -3.33804601e-10] [ 3.33804601e-10 3.46995310e-29 3.33804601e-10] [-3.33804601e-10 -2.77593215e-29 -3.33804601e-10] [-3.33804601e-10 2.83376723e-29 3.33804601e-10] [-3.33804601e-10 3.33804601e-10 3.70129341e-29] [ 3.33804601e-10 3.33804601e-10 3.35428294e-29] [-3.33804601e-10 -3.33804601e-10 -2.83376723e-29] [ 3.33804601e-10 -3.33804601e-10 -3.70129341e-29] [ 6.36185866e-30 -2.50884785e-09 2.50884785e-09] [ 2.33422593e-41 2.50884785e-09 2.50884785e-09] [-7.51856024e-30 -2.50884785e-09 -2.50884785e-09] [-9.25361260e-30 2.50884785e-09 -2.50884785e-09] [ 2.50884785e-09 -2.41098062e-28 -2.50884785e-09] [ 2.50884785e-09 2.41676413e-28 2.50884785e-09] [-2.50884785e-09 -2.52665078e-28 -2.50884785e-09] [-2.50884785e-09 2.33001151e-28 2.50884785e-09] [-2.50884785e-09 2.50884785e-09 2.52665078e-28] [ 2.50884785e-09 2.50884785e-09 2.40519711e-28] [-2.50884785e-09 -2.50884785e-09 -2.50351675e-28] [ 2.50884785e-09 -2.50884785e-09 -2.50640850e-28] [-3.49879234e-09 -3.49879234e-09 -3.49879234e-09] [ 3.49879234e-09 3.49879234e-09 -3.49879234e-09] [ 3.49879234e-09 -3.49879234e-09 3.49879234e-09] [-3.49879234e-09 3.49879234e-09 3.49879234e-09] [-3.49879234e-09 -3.49879234e-09 3.49879234e-09] [ 3.49879234e-09 3.49879234e-09 3.49879234e-09] [-3.49879234e-09 3.49879234e-09 -3.49879234e-09] [ 3.49879234e-09 -3.49879234e-09 -3.49879234e-09] [-3.27895952e-10 -2.29718943e-09 6.15096017e-10] [ 3.27895952e-10 2.29718943e-09 6.15096017e-10] [ 3.27895952e-10 -2.29718943e-09 -6.15096017e-10] [-3.27895952e-10 2.29718943e-09 -6.15096017e-10] [ 6.15096017e-10 -3.27895952e-10 -2.29718943e-09] [ 6.15096017e-10 3.27895952e-10 2.29718943e-09] [-6.15096017e-10 3.27895952e-10 -2.29718943e-09] [-6.15096017e-10 -3.27895952e-10 2.29718943e-09] [-2.29718943e-09 6.15096017e-10 -3.27895952e-10] [ 2.29718943e-09 6.15096017e-10 3.27895952e-10] [-2.29718943e-09 -6.15096017e-10 3.27895952e-10] [ 2.29718943e-09 -6.15096017e-10 -3.27895952e-10] [-2.29718943e-09 -3.27895952e-10 -6.15096017e-10] [ 2.29718943e-09 3.27895952e-10 -6.15096017e-10] [-2.29718943e-09 3.27895952e-10 6.15096017e-10] [ 2.29718943e-09 -3.27895952e-10 6.15096017e-10] [-3.27895952e-10 6.15096017e-10 2.29718943e-09] [ 3.27895952e-10 6.15096017e-10 -2.29718943e-09] [ 3.27895952e-10 -6.15096017e-10 2.29718943e-09] [-3.27895952e-10 -6.15096017e-10 -2.29718943e-09] [ 6.15096017e-10 -2.29718943e-09 3.27895952e-10] [ 6.15096017e-10 2.29718943e-09 -3.27895952e-10] [-6.15096017e-10 -2.29718943e-09 -3.27895952e-10] [-6.15096017e-10 2.29718943e-09 3.27895952e-10]] stress = [-4.16606681e-11 -4.16606681e-11 -4.16606681e-11 1.30665513e-28 4.24663471e-34 8.14790914e-51] energy per atom = -25.406479169855636 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0