element(s): ['C', 'Fe'] AFLOW prototype label: AB3_tI32_82_g_3g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9456', '0.48896664', '0.79458244', '0.53940358', '0.48029197', '0.48155879', '0.85780249', '0.021213894', '0.28349347', '0.67919717', '0.27391477', '0.6055782', '0.41515857', '0.74880071'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.29458244 0.53940358 0.73029197] [0.48155879 0.35780249 0.77121389] [0.78349347 0.67919717 0.52391477] [0.1055782 0.41515857 0.99880071]] spacegroup = 82 cell = [[8.9456, 0, 0], [0, 8.9456, 0], [0, 0, 4.3741]] ========================================= Step Time Energy fmax BFGS: 0 16:54:04 -380.884821 10.297353 BFGS: 1 16:54:04 -383.358163 10.366441 BFGS: 2 16:54:04 -385.158830 10.262021 BFGS: 3 16:54:04 -386.788738 10.139700 BFGS: 4 16:54:04 -388.336341 10.001371 BFGS: 5 16:54:04 -389.823496 9.849273 BFGS: 6 16:54:04 -391.262997 9.686321 BFGS: 7 16:54:05 -392.659112 9.512461 BFGS: 8 16:54:05 -394.016578 9.329303 BFGS: 9 16:54:05 -395.336414 9.137334 BFGS: 10 16:54:05 -396.620156 8.933573 BFGS: 11 16:54:05 -397.867717 8.721684 BFGS: 12 16:54:05 -399.079315 8.500956 BFGS: 13 16:54:06 -400.254001 8.272236 BFGS: 14 16:54:06 -401.391120 8.031052 BFGS: 15 16:54:06 -402.489699 7.779342 BFGS: 16 16:54:07 -403.549558 7.519467 BFGS: 17 16:54:07 -404.568939 7.246813 BFGS: 18 16:54:08 -405.547325 6.966587 BFGS: 19 16:54:08 -406.482554 6.673503 BFGS: 20 16:54:09 -407.374117 6.372633 BFGS: 21 16:54:09 -408.219806 6.052776 BFGS: 22 16:54:10 -409.019886 5.732356 BFGS: 23 16:54:10 -409.771513 5.388060 BFGS: 24 16:54:10 -410.474714 5.044318 BFGS: 25 16:54:10 -411.126956 4.678694 BFGS: 26 16:54:11 -411.727595 4.308376 BFGS: 27 16:54:11 -412.274993 3.920305 BFGS: 28 16:54:11 -412.768761 3.529552 BFGS: 29 16:54:11 -413.206350 3.112385 BFGS: 30 16:54:12 -413.585745 2.688439 BFGS: 31 16:54:12 -413.906450 2.245088 BFGS: 32 16:54:12 -414.165866 1.797995 BFGS: 33 16:54:12 -414.363583 1.317500 BFGS: 34 16:54:12 -414.498315 0.849614 BFGS: 35 16:54:12 -414.569865 0.346212 BFGS: 36 16:54:13 -414.581689 0.176887 BFGS: 37 16:54:13 -414.582686 0.137971 BFGS: 38 16:54:13 -414.583187 0.103013 BFGS: 39 16:54:14 -414.583603 0.100207 BFGS: 40 16:54:15 -414.584300 0.097136 BFGS: 41 16:54:15 -414.585305 0.060075 BFGS: 42 16:54:15 -414.585601 0.027582 BFGS: 43 16:54:15 -414.585624 0.008009 BFGS: 44 16:54:16 -414.585629 0.005665 BFGS: 45 16:54:16 -414.585631 0.001813 BFGS: 46 16:54:17 -414.585633 0.002000 BFGS: 47 16:54:17 -414.585634 0.001818 BFGS: 48 16:54:17 -414.585634 0.000545 BFGS: 49 16:54:17 -414.585634 0.000085 BFGS: 50 16:54:17 -414.585634 0.000057 BFGS: 51 16:54:17 -414.585634 0.000018 BFGS: 52 16:54:18 -414.585634 0.000002 BFGS: 53 16:54:18 -414.585634 0.000001 BFGS: 54 16:54:18 -414.585634 0.000000 BFGS: 55 16:54:19 -414.585634 0.000000 BFGS: 56 16:54:19 -414.585634 0.000000 BFGS: 57 16:54:19 -414.585634 0.000000 BFGS: 58 16:54:19 -414.585634 0.000000 Minimization converged after 58 steps. Maximum force component: 9.024974651085004e-09 eV/Angstrom Maximum stress component: 9.02753336160724e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.29575392 0.53823774 0.72783355] [0.70424608 0.46176226 0.72783355] [0.53823774 0.70424608 0.27216645] [0.46176226 0.29575392 0.27216645] [0.79575392 0.03823774 0.22783355] [0.20424608 0.96176226 0.22783355] [0.03823774 0.20424608 0.77216645] [0.96176226 0.79575392 0.77216645] [0.47421921 0.36181481 0.76736183] [0.52578079 0.63818519 0.76736183] [0.36181481 0.52578079 0.23263817] [0.63818519 0.47421921 0.23263817] [0.97421921 0.86181481 0.26736183] [0.02578079 0.13818519 0.26736183] [0.86181481 0.02578079 0.73263817] [0.13818519 0.97421921 0.73263817] [0.78328553 0.67890049 0.50984843] [0.21671447 0.32109951 0.50984843] [0.67890049 0.21671447 0.49015157] [0.32109951 0.78328553 0.49015157] [0.28328553 0.17890049 0.00984843] [0.71671447 0.82109951 0.00984843] [0.17890049 0.71671447 0.99015157] [0.82109951 0.28328553 0.99015157] [0.11117767 0.41544676 0.00140528] [0.88882233 0.58455324 0.00140528] [0.41544676 0.88882233 0.99859472] [0.58455324 0.11117767 0.99859472] [0.61117767 0.91544676 0.50140528] [0.38882233 0.08455324 0.50140528] [0.91544676 0.38882233 0.49859472] [0.08455324 0.61117767 0.49859472]] cellpar = Cell([[8.443919416074424, -5.487512746286135e-18, 9.608473800642009e-37], [5.487512746286127e-18, 8.443919416074422, 1.4396517364058061e-18], [2.796383380185407e-36, 6.970448975393289e-19, 4.178717165156831]]) forces = [[-3.92547398e-09 -1.02329483e-09 -9.02497465e-09] [ 3.92547398e-09 1.02329483e-09 -9.02497465e-09] [-1.02329483e-09 3.92547398e-09 9.02497465e-09] [ 1.02329483e-09 -3.92547398e-09 9.02497465e-09] [-3.92547398e-09 -1.02329483e-09 -9.02497465e-09] [ 3.92547398e-09 1.02329483e-09 -9.02497465e-09] [-1.02329483e-09 3.92547398e-09 9.02497465e-09] [ 1.02329483e-09 -3.92547398e-09 9.02497465e-09] [ 6.92241522e-09 5.02024214e-09 1.44503334e-09] [-6.92241522e-09 -5.02024214e-09 1.44503334e-09] [ 5.02024214e-09 -6.92241522e-09 -1.44503334e-09] [-5.02024214e-09 6.92241522e-09 -1.44503334e-09] [ 6.92241522e-09 5.02024214e-09 1.44503334e-09] [-6.92241522e-09 -5.02024214e-09 1.44503334e-09] [ 5.02024214e-09 -6.92241522e-09 -1.44503334e-09] [-5.02024214e-09 6.92241522e-09 -1.44503334e-09] [ 1.81365062e-09 5.04733196e-09 1.81986528e-09] [-1.81365062e-09 -5.04733196e-09 1.81986528e-09] [ 5.04733196e-09 -1.81365062e-09 -1.81986528e-09] [-5.04733196e-09 1.81365062e-09 -1.81986528e-09] [ 1.81365062e-09 5.04733196e-09 1.81986528e-09] [-1.81365062e-09 -5.04733196e-09 1.81986528e-09] [ 5.04733196e-09 -1.81365062e-09 -1.81986528e-09] [-5.04733196e-09 1.81365062e-09 -1.81986528e-09] [ 6.16619747e-09 5.61720894e-09 2.51237013e-09] [-6.16619747e-09 -5.61720894e-09 2.51237013e-09] [ 5.61720894e-09 -6.16619747e-09 -2.51237013e-09] [-5.61720894e-09 6.16619747e-09 -2.51237013e-09] [ 6.16619747e-09 5.61720894e-09 2.51237013e-09] [-6.16619747e-09 -5.61720894e-09 2.51237013e-09] [ 5.61720894e-09 -6.16619747e-09 -2.51237013e-09] [-5.61720894e-09 6.16619747e-09 -2.51237013e-09]] stress = [ 2.31241766e-11 2.31241766e-11 -9.02753336e-11 7.22889271e-30 -3.02698136e-47 -1.00504330e-45] energy per atom = -12.955801067821648 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0