element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 15:51:03 -660.528183 2.054072 BFGS: 1 15:51:03 -661.932315 1.047039 BFGS: 2 15:51:03 -662.365794 0.559383 BFGS: 3 15:51:03 -662.467641 0.208741 BFGS: 4 15:51:03 -662.480572 0.212049 BFGS: 5 15:51:03 -662.492081 0.209279 BFGS: 6 15:51:03 -662.509607 0.222450 BFGS: 7 15:51:03 -662.524422 0.195538 BFGS: 8 15:51:03 -662.537397 0.180400 BFGS: 9 15:51:03 -662.547645 0.161776 BFGS: 10 15:51:03 -662.556609 0.152422 BFGS: 11 15:51:04 -662.566634 0.156350 BFGS: 12 15:51:04 -662.575797 0.172679 BFGS: 13 15:51:04 -662.585542 0.196568 BFGS: 14 15:51:04 -662.591712 0.180579 BFGS: 15 15:51:04 -662.603985 0.209203 BFGS: 16 15:51:05 -662.610351 0.127456 BFGS: 17 15:51:05 -662.614156 0.077813 BFGS: 18 15:51:06 -662.617536 0.067557 BFGS: 19 15:51:06 -662.620842 0.107102 BFGS: 20 15:51:07 -662.622933 0.090521 BFGS: 21 15:51:08 -662.624441 0.039490 BFGS: 22 15:51:08 -662.625222 0.031413 BFGS: 23 15:51:09 -662.625721 0.035686 BFGS: 24 15:51:09 -662.626094 0.033266 BFGS: 25 15:51:10 -662.626371 0.019231 BFGS: 26 15:51:10 -662.626475 0.019128 BFGS: 27 15:51:11 -662.626524 0.018833 BFGS: 28 15:51:11 -662.626602 0.018382 BFGS: 29 15:51:11 -662.626640 0.017886 BFGS: 30 15:51:11 -662.626713 0.017389 BFGS: 31 15:51:12 -662.626785 0.016828 BFGS: 32 15:51:12 -662.626896 0.017996 BFGS: 33 15:51:13 -662.627089 0.020705 BFGS: 34 15:51:13 -662.627270 0.015896 BFGS: 35 15:51:14 -662.626776 0.017272 BFGS: 36 15:51:14 -662.626985 0.016898 BFGS: 37 15:51:14 -662.626433 0.018254 BFGS: 38 15:51:15 -662.626520 0.010703 BFGS: 39 15:51:15 -662.626557 0.012227 BFGS: 40 15:51:15 -662.626588 0.013645 BFGS: 41 15:51:15 -662.626704 0.018394 BFGS: 42 15:51:16 -662.626858 0.023666 BFGS: 43 15:51:16 -662.627554 0.017709 BFGS: 44 15:51:17 -662.627535 0.006707 BFGS: 45 15:51:17 -662.627527 0.006010 BFGS: 46 15:51:17 -662.627541 0.005619 BFGS: 47 15:51:18 -662.627563 0.010846 BFGS: 48 15:51:19 -662.627639 0.014230 BFGS: 49 15:51:19 -662.627720 0.011498 BFGS: 50 15:51:19 -662.627774 0.004703 BFGS: 51 15:51:20 -662.627796 0.004566 BFGS: 52 15:51:20 -662.627791 0.004408 BFGS: 53 15:51:20 -662.627803 0.004163 BFGS: 54 15:51:20 -662.627799 0.003710 BFGS: 55 15:51:20 -662.627841 0.005922 BFGS: 56 15:51:20 -662.627830 0.008260 BFGS: 57 15:51:20 -662.627783 0.008382 BFGS: 58 15:51:20 -662.627827 0.004846 BFGS: 59 15:51:20 -662.627850 0.001173 BFGS: 60 15:51:20 -662.627853 0.000624 BFGS: 61 15:51:20 -662.627848 0.000623 BFGS: 62 15:51:20 -662.627852 0.000621 BFGS: 63 15:51:20 -662.627852 0.000616 BFGS: 64 15:51:20 -662.627847 0.000598 BFGS: 65 15:51:20 -662.627850 0.000549 BFGS: 66 15:51:20 -662.627852 0.000689 BFGS: 67 15:51:20 -662.627833 0.000774 BFGS: 68 15:51:20 -662.627845 0.000501 BFGS: 69 15:51:20 -662.627839 0.000151 BFGS: 70 15:51:21 -662.627857 0.000021 BFGS: 71 15:51:21 -662.627845 0.000003 BFGS: 72 15:51:21 -662.627838 0.000001 BFGS: 73 15:51:21 -662.627850 0.000001 BFGS: 74 15:51:21 -662.627846 0.000001 BFGS: 75 15:51:21 -662.627841 0.000000 BFGS: 76 15:51:21 -662.627843 0.000000 BFGS: 77 15:51:21 -662.627846 0.000001 BFGS: 78 15:51:21 -662.627848 0.000000 Minimization stalled after 78 steps. Maximum force component: 1.6397685407489342e-07 eV/Angstrom Maximum stress component: 1.7382991940167467e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.99630463e-32 0.00000000e+00 1.80205517e-32] [5.19766406e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.59888925e-16 3.75354508e-01 2.50000000e-01] [5.00000000e-01 8.75354508e-01 2.50000000e-01] [9.17244357e-16 6.24645492e-01 7.50000000e-01] [5.00000000e-01 1.24645492e-01 7.50000000e-01] [2.82847084e-01 1.20323377e-01 9.60774982e-01] [7.17152916e-01 1.20323377e-01 5.39225018e-01] [7.82847084e-01 6.20323377e-01 9.60774982e-01] [2.17152916e-01 6.20323377e-01 5.39225018e-01] [7.17152916e-01 8.79676623e-01 3.92250176e-02] [2.82847084e-01 8.79676623e-01 4.60774982e-01] [2.17152916e-01 3.79676623e-01 3.92250176e-02] [7.82847084e-01 3.79676623e-01 4.60774982e-01] [3.02829763e-01 1.10546127e-01 3.23437280e-01] [6.97170237e-01 1.10546127e-01 1.76562720e-01] [8.02829763e-01 6.10546127e-01 3.23437280e-01] [1.97170237e-01 6.10546127e-01 1.76562720e-01] [6.97170237e-01 8.89453873e-01 6.76562720e-01] [3.02829763e-01 8.89453873e-01 8.23437280e-01] [1.97170237e-01 3.89453873e-01 6.76562720e-01] [8.02829763e-01 3.89453873e-01 8.23437280e-01] [3.57990255e-03 2.14835365e-01 4.82888632e-01] [9.96420097e-01 2.14835365e-01 1.71113678e-02] [5.03579903e-01 7.14835365e-01 4.82888632e-01] [4.96420097e-01 7.14835365e-01 1.71113678e-02] [9.96420097e-01 7.85164635e-01 5.17111368e-01] [3.57990255e-03 7.85164635e-01 9.82888632e-01] [4.96420097e-01 2.85164635e-01 5.17111368e-01] [5.03579903e-01 2.85164635e-01 9.82888632e-01] [1.37417778e-01 1.07231443e-01 7.06501280e-02] [8.62582222e-01 1.07231443e-01 4.29349872e-01] [6.37417778e-01 6.07231443e-01 7.06501280e-02] [3.62582222e-01 6.07231443e-01 4.29349872e-01] [8.62582222e-01 8.92768557e-01 9.29349872e-01] [1.37417778e-01 8.92768557e-01 5.70650128e-01] [3.62582222e-01 3.92768557e-01 9.29349872e-01] [6.37417778e-01 3.92768557e-01 5.70650128e-01] [5.01819230e-01 1.56461809e-01 5.37218147e-01] [4.98180770e-01 1.56461809e-01 9.62781853e-01] [1.81922953e-03 6.56461809e-01 5.37218147e-01] [9.98180770e-01 6.56461809e-01 9.62781853e-01] [4.98180770e-01 8.43538191e-01 4.62781853e-01] [5.01819230e-01 8.43538191e-01 3.72181468e-02] [9.98180770e-01 3.43538191e-01 4.62781853e-01] [1.81922953e-03 3.43538191e-01 3.72181468e-02]] cellpar = Cell([[7.262412954541566, -6.343154991100973e-20, 0.0006450151451318866], [-1.1070356033914347e-19, 12.626883141171357, -2.053277867018627e-18], [-3.6688020282063505, -9.968096895573028e-19, 6.331266925883997]]) forces = [[ 3.61771811e-31 9.82930243e-50 -6.24311120e-31] [-2.75036066e-31 -1.75140209e-49 1.09257626e-30] [ 3.61771811e-31 9.82930243e-50 -6.24311120e-31] [ 3.69186226e-31 3.01133906e-49 -1.87299696e-30] [ 3.61682765e-23 9.11287763e-09 -2.09477527e-23] [ 2.48706592e-25 9.11287763e-09 -4.19004261e-23] [-2.48706592e-25 -9.11287763e-09 4.19004261e-23] [-3.61682765e-23 -9.11287763e-09 2.09477527e-23] [-1.46677774e-07 -3.26465476e-08 -1.16753534e-07] [ 1.46677774e-07 -3.26465476e-08 1.16753534e-07] [-1.46677774e-07 -3.26465476e-08 -1.16753534e-07] [ 1.46677774e-07 -3.26465476e-08 1.16753534e-07] [ 1.46677774e-07 3.26465476e-08 1.16753534e-07] [-1.46677774e-07 3.26465476e-08 -1.16753534e-07] [ 1.46677774e-07 3.26465476e-08 1.16753534e-07] [-1.46677774e-07 3.26465476e-08 -1.16753534e-07] [ 2.13956700e-08 4.32499225e-09 9.40153096e-08] [-2.13956700e-08 4.32499225e-09 -9.40153096e-08] [ 2.13956700e-08 4.32499225e-09 9.40153096e-08] [-2.13956700e-08 4.32499225e-09 -9.40153096e-08] [-2.13956700e-08 -4.32499225e-09 -9.40153096e-08] [ 2.13956700e-08 -4.32499225e-09 9.40153096e-08] [-2.13956700e-08 -4.32499225e-09 -9.40153096e-08] [ 2.13956700e-08 -4.32499225e-09 9.40153096e-08] [ 9.40560305e-08 -4.79710481e-08 2.44757845e-08] [-9.40560305e-08 -4.79710481e-08 -2.44757845e-08] [ 9.40560305e-08 -4.79710481e-08 2.44757845e-08] [-9.40560305e-08 -4.79710481e-08 -2.44757845e-08] [-9.40560305e-08 4.79710481e-08 -2.44757845e-08] [ 9.40560305e-08 4.79710481e-08 2.44757845e-08] [-9.40560305e-08 4.79710481e-08 -2.44757845e-08] [ 9.40560305e-08 4.79710481e-08 2.44757845e-08] [ 1.63976854e-07 1.10439815e-07 -4.62561693e-08] [-1.63976854e-07 1.10439815e-07 4.62561693e-08] [ 1.63976854e-07 1.10439815e-07 -4.62561693e-08] [-1.63976854e-07 1.10439815e-07 4.62561693e-08] [-1.63976854e-07 -1.10439815e-07 4.62561693e-08] [ 1.63976854e-07 -1.10439815e-07 -4.62561693e-08] [-1.63976854e-07 -1.10439815e-07 4.62561693e-08] [ 1.63976854e-07 -1.10439815e-07 -4.62561693e-08] [ 2.67131771e-08 1.31166175e-07 -7.29238191e-08] [-2.67131771e-08 1.31166175e-07 7.29238191e-08] [ 2.67131771e-08 1.31166175e-07 -7.29238191e-08] [-2.67131771e-08 1.31166175e-07 7.29238191e-08] [-2.67131771e-08 -1.31166175e-07 7.29238191e-08] [ 2.67131771e-08 -1.31166175e-07 -7.29238191e-08] [-2.67131771e-08 -1.31166175e-07 7.29238191e-08] [ 2.67131771e-08 -1.31166175e-07 -7.29238191e-08]] stress = [ 4.17648302e-09 1.73829919e-08 5.16349394e-10 -5.14390871e-26 2.92941860e-10 -2.94876851e-26] energy per atom = -13.804746829947751 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0