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 09:14:34 -380.884821 10.2974 BFGS: 1 09:14:34 -383.358163 10.3664 BFGS: 2 09:14:34 -385.158830 10.2620 BFGS: 3 09:14:34 -386.788738 10.1397 BFGS: 4 09:14:34 -388.336341 10.0014 BFGS: 5 09:14:34 -389.823496 9.8493 BFGS: 6 09:14:34 -391.262997 9.6863 BFGS: 7 09:14:35 -392.659112 9.5125 BFGS: 8 09:14:35 -394.016578 9.3293 BFGS: 9 09:14:35 -395.336414 9.1373 BFGS: 10 09:14:35 -396.620156 8.9336 BFGS: 11 09:14:35 -397.867717 8.7217 BFGS: 12 09:14:35 -399.079315 8.5010 BFGS: 13 09:14:35 -400.254001 8.2722 BFGS: 14 09:14:35 -401.391120 8.0311 BFGS: 15 09:14:35 -402.489699 7.7793 BFGS: 16 09:14:35 -403.549558 7.5195 BFGS: 17 09:14:35 -404.568939 7.2468 BFGS: 18 09:14:35 -405.547325 6.9666 BFGS: 19 09:14:35 -406.482554 6.6735 BFGS: 20 09:14:35 -407.374117 6.3726 BFGS: 21 09:14:35 -408.219806 6.0528 BFGS: 22 09:14:35 -409.019886 5.7324 BFGS: 23 09:14:35 -409.771513 5.3881 BFGS: 24 09:14:35 -410.474714 5.0443 BFGS: 25 09:14:35 -411.126956 4.6787 BFGS: 26 09:14:35 -411.727595 4.3084 BFGS: 27 09:14:35 -412.274993 3.9203 BFGS: 28 09:14:35 -412.768761 3.5296 BFGS: 29 09:14:35 -413.206350 3.1124 BFGS: 30 09:14:35 -413.585745 2.6884 BFGS: 31 09:14:35 -413.906450 2.2451 BFGS: 32 09:14:36 -414.165866 1.7980 BFGS: 33 09:14:36 -414.363583 1.3175 BFGS: 34 09:14:36 -414.498315 0.8496 BFGS: 35 09:14:36 -414.569865 0.3462 BFGS: 36 09:14:36 -414.581689 0.1769 BFGS: 37 09:14:36 -414.582686 0.1380 BFGS: 38 09:14:36 -414.583187 0.1030 BFGS: 39 09:14:36 -414.583603 0.1002 BFGS: 40 09:14:36 -414.584300 0.0971 BFGS: 41 09:14:36 -414.585305 0.0601 BFGS: 42 09:14:36 -414.585601 0.0276 BFGS: 43 09:14:36 -414.585624 0.0080 BFGS: 44 09:14:36 -414.585629 0.0057 BFGS: 45 09:14:36 -414.585631 0.0018 BFGS: 46 09:14:36 -414.585633 0.0020 BFGS: 47 09:14:36 -414.585634 0.0018 BFGS: 48 09:14:36 -414.585634 0.0005 BFGS: 49 09:14:36 -414.585634 0.0001 BFGS: 50 09:14:36 -414.585634 0.0001 BFGS: 51 09:14:37 -414.585634 0.0000 BFGS: 52 09:14:37 -414.585634 0.0000 BFGS: 53 09:14:37 -414.585634 0.0000 BFGS: 54 09:14:37 -414.585634 0.0000 BFGS: 55 09:14:37 -414.585634 0.0000 BFGS: 56 09:14:37 -414.585634 0.0000 BFGS: 57 09:14:37 -414.585634 0.0000 BFGS: 58 09:14:37 -414.585634 0.0000 Minimization converged after 58 steps. Maximum force component: 9.024926808773565e-09 eV/Angstrom Maximum stress component: 9.02876028675467e-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([[8.443919416074422, 1.9805365017896456e-18, 2.572654042428562e-36], [-1.9805365017896464e-18, 8.443919416074424, 2.00821351418913e-18], [-2.0031569231174132e-36, 9.707195485685856e-19, 4.1787171651568285]]) forces = [[-3.92549778e-09 -1.02327996e-09 -9.02492681e-09] [ 3.92549778e-09 1.02327996e-09 -9.02492681e-09] [-1.02327996e-09 3.92549778e-09 9.02492681e-09] [ 1.02327996e-09 -3.92549778e-09 9.02492681e-09] [-3.92549778e-09 -1.02327996e-09 -9.02492681e-09] [ 3.92549778e-09 1.02327996e-09 -9.02492681e-09] [-1.02327996e-09 3.92549778e-09 9.02492681e-09] [ 1.02327996e-09 -3.92549778e-09 9.02492681e-09] [ 6.92235416e-09 5.02027775e-09 1.44507197e-09] [-6.92235416e-09 -5.02027775e-09 1.44507197e-09] [ 5.02027775e-09 -6.92235416e-09 -1.44507197e-09] [-5.02027775e-09 6.92235416e-09 -1.44507197e-09] [ 6.92235416e-09 5.02027775e-09 1.44507197e-09] [-6.92235416e-09 -5.02027775e-09 1.44507197e-09] [ 5.02027775e-09 -6.92235416e-09 -1.44507197e-09] [-5.02027775e-09 6.92235416e-09 -1.44507197e-09] [ 1.81364897e-09 5.04740435e-09 1.81999466e-09] [-1.81364897e-09 -5.04740435e-09 1.81999466e-09] [ 5.04740435e-09 -1.81364897e-09 -1.81999466e-09] [-5.04740435e-09 1.81364897e-09 -1.81999466e-09] [ 1.81364897e-09 5.04740435e-09 1.81999466e-09] [-1.81364897e-09 -5.04740435e-09 1.81999466e-09] [ 5.04740435e-09 -1.81364897e-09 -1.81999466e-09] [-5.04740435e-09 1.81364897e-09 -1.81999466e-09] [ 6.16614592e-09 5.61725784e-09 2.51223599e-09] [-6.16614592e-09 -5.61725784e-09 2.51223599e-09] [ 5.61725784e-09 -6.16614592e-09 -2.51223599e-09] [-5.61725784e-09 6.16614592e-09 -2.51223599e-09] [ 6.16614592e-09 5.61725784e-09 2.51223599e-09] [-6.16614592e-09 -5.61725784e-09 2.51223599e-09] [ 5.61725784e-09 -6.16614592e-09 -2.51223599e-09] [-5.61725784e-09 6.16614592e-09 -2.51223599e-09]] stress = [ 2.31207794e-11 2.31207794e-11 -9.02876029e-11 -1.97746624e-29 2.16044850e-47 1.77024043e-31] energy per atom = -12.95580106782166 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0