element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 09:43:34 -415.633021 0.411319 BFGS: 1 09:43:34 -415.653792 0.409452 BFGS: 2 09:43:34 -415.718311 0.394294 BFGS: 3 09:43:34 -415.732259 0.389206 BFGS: 4 09:43:35 -415.782041 0.371986 BFGS: 5 09:43:35 -415.827287 0.355167 BFGS: 6 09:43:35 -415.867959 0.338639 BFGS: 7 09:43:35 -415.904290 0.322251 BFGS: 8 09:43:35 -415.936901 0.314691 BFGS: 9 09:43:35 -415.966493 0.305945 BFGS: 10 09:43:35 -415.993687 0.296001 BFGS: 11 09:43:36 -416.018972 0.284908 BFGS: 12 09:43:36 -416.042725 0.272740 BFGS: 13 09:43:36 -416.065241 0.259648 BFGS: 14 09:43:36 -416.086753 0.245730 BFGS: 15 09:43:36 -416.107447 0.231055 BFGS: 16 09:43:37 -416.127480 0.215686 BFGS: 17 09:43:39 -416.146980 0.200743 BFGS: 18 09:43:41 -416.166060 0.188562 BFGS: 19 09:43:42 -416.184807 0.174153 BFGS: 20 09:43:42 -416.203283 0.158071 BFGS: 21 09:43:43 -416.221548 0.140752 BFGS: 22 09:43:44 -416.239641 0.122686 BFGS: 23 09:43:45 -416.257570 0.116654 BFGS: 24 09:43:46 -416.275302 0.111306 BFGS: 25 09:43:47 -416.292737 0.102248 BFGS: 26 09:43:47 -416.309603 0.087904 BFGS: 27 09:43:47 -416.325141 0.073544 BFGS: 28 09:43:48 -416.334311 0.061106 BFGS: 29 09:43:48 -416.340644 0.053884 BFGS: 30 09:43:49 -416.345313 0.039504 BFGS: 31 09:43:50 -416.347004 0.041925 BFGS: 32 09:43:51 -416.348266 0.044759 BFGS: 33 09:43:51 -416.349886 0.043051 BFGS: 34 09:43:52 -416.351629 0.035710 BFGS: 35 09:43:52 -416.352931 0.026698 BFGS: 36 09:43:53 -416.353893 0.026092 BFGS: 37 09:43:53 -416.354837 0.027044 BFGS: 38 09:43:54 -416.355728 0.024414 BFGS: 39 09:43:54 -416.356313 0.021406 BFGS: 40 09:43:55 -416.356625 0.023620 BFGS: 41 09:43:55 -416.356850 0.024847 BFGS: 42 09:43:55 -416.357051 0.024289 BFGS: 43 09:43:56 -416.357180 0.022448 BFGS: 44 09:43:56 -416.357251 0.022093 BFGS: 45 09:43:57 -416.357313 0.022711 BFGS: 46 09:43:57 -416.357401 0.022557 BFGS: 47 09:43:57 -416.357518 0.021374 BFGS: 48 09:43:57 -416.357663 0.020687 BFGS: 49 09:43:58 -416.357851 0.021989 BFGS: 50 09:43:59 -416.358123 0.022915 BFGS: 51 09:44:00 -416.358509 0.022449 BFGS: 52 09:44:01 -416.358985 0.019660 BFGS: 53 09:44:01 -416.359492 0.022503 BFGS: 54 09:44:02 -416.360039 0.021928 BFGS: 55 09:44:02 -416.360656 0.017040 BFGS: 56 09:44:03 -416.361229 0.011574 BFGS: 57 09:44:03 -416.361572 0.013243 BFGS: 58 09:44:03 -416.361722 0.012861 BFGS: 59 09:44:04 -416.361822 0.010789 BFGS: 60 09:44:05 -416.361955 0.009699 BFGS: 61 09:44:05 -416.362122 0.011230 BFGS: 62 09:44:05 -416.362274 0.010170 BFGS: 63 09:44:06 -416.362371 0.008746 BFGS: 64 09:44:07 -416.362432 0.005587 BFGS: 65 09:44:07 -416.362481 0.007917 BFGS: 66 09:44:08 -416.362521 0.010133 BFGS: 67 09:44:08 -416.362549 0.009198 BFGS: 68 09:44:09 -416.362569 0.006147 BFGS: 69 09:44:09 -416.362583 0.002575 BFGS: 70 09:44:10 -416.362592 0.002532 BFGS: 71 09:44:11 -416.362596 0.002156 BFGS: 72 09:44:11 -416.362599 0.001149 BFGS: 73 09:44:12 -416.362600 0.000534 BFGS: 74 09:44:13 -416.362600 0.000446 BFGS: 75 09:44:13 -416.362600 0.000411 BFGS: 76 09:44:14 -416.362600 0.000402 BFGS: 77 09:44:15 -416.362600 0.000397 BFGS: 78 09:44:15 -416.362600 0.000397 BFGS: 79 09:44:16 -416.362600 0.000400 BFGS: 80 09:44:17 -416.362601 0.000402 BFGS: 81 09:44:17 -416.362601 0.000400 BFGS: 82 09:44:18 -416.362601 0.000384 BFGS: 83 09:44:19 -416.362601 0.000503 BFGS: 84 09:44:20 -416.362601 0.000630 BFGS: 85 09:44:20 -416.362602 0.000549 BFGS: 86 09:44:21 -416.362602 0.000326 BFGS: 87 09:44:21 -416.362602 0.000196 BFGS: 88 09:44:22 -416.362602 0.000097 BFGS: 89 09:44:22 -416.362602 0.000092 BFGS: 90 09:44:22 -416.362602 0.000072 BFGS: 91 09:44:22 -416.362602 0.000047 BFGS: 92 09:44:23 -416.362602 0.000019 BFGS: 93 09:44:23 -416.362602 0.000006 BFGS: 94 09:44:24 -416.362602 0.000003 BFGS: 95 09:44:24 -416.362602 0.000001 BFGS: 96 09:44:25 -416.362602 0.000000 BFGS: 97 09:44:25 -416.362602 0.000000 BFGS: 98 09:44:25 -416.362602 0.000000 BFGS: 99 09:44:26 -416.362602 0.000000 BFGS: 100 09:44:26 -416.362602 0.000000 BFGS: 101 09:44:26 -416.362602 0.000000 BFGS: 102 09:44:26 -416.362602 0.000000 Minimization converged after 102 steps. Maximum force component: 8.716955435250641e-09 eV/Angstrom Maximum stress component: 3.827413085628001e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.42964311e-01 2.50000000e-01] [0.00000000e+00 8.57035689e-01 7.50000000e-01] [5.00000000e-01 6.42964311e-01 2.50000000e-01] [5.00000000e-01 3.57035689e-01 7.50000000e-01] [3.98588604e-01 1.38122874e-16 1.71606732e-36] [6.01411396e-01 1.38122874e-16 5.00000000e-01] [8.98588604e-01 5.00000000e-01 1.30261268e-36] [1.01411396e-01 5.00000000e-01 5.00000000e-01] [6.01411396e-01 1.38122874e-16 3.40526289e-37] [3.98588604e-01 1.38122874e-16 5.00000000e-01] [1.01411396e-01 5.00000000e-01 1.39589936e-36] [8.98588604e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.54210320e-01 5.57957552e-01] [7.99563287e-37 2.45789680e-01 5.79575523e-02] [0.00000000e+00 7.54210320e-01 9.42042448e-01] [0.00000000e+00 2.45789680e-01 4.42042448e-01] [5.00000000e-01 2.54210320e-01 5.57957552e-01] [5.00000000e-01 7.45789680e-01 5.79575523e-02] [5.00000000e-01 2.54210320e-01 9.42042448e-01] [5.00000000e-01 7.45789680e-01 4.42042448e-01] [4.56548152e-37 5.81755003e-01 6.30436335e-01] [4.31425919e-37 4.18244997e-01 1.30436335e-01] [0.00000000e+00 5.81755003e-01 8.69563665e-01] [0.00000000e+00 4.18244997e-01 3.69563665e-01] [5.00000000e-01 8.17550027e-02 6.30436335e-01] [5.00000000e-01 9.18244997e-01 1.30436335e-01] [5.00000000e-01 8.17550027e-02 8.69563665e-01] [5.00000000e-01 9.18244997e-01 3.69563665e-01] [1.17640041e-01 4.45205018e-02 2.50000000e-01] [8.82359959e-01 9.55479498e-01 7.50000000e-01] [8.82359959e-01 4.45205018e-02 2.50000000e-01] [1.17640041e-01 9.55479498e-01 7.50000000e-01] [6.17640041e-01 5.44520502e-01 2.50000000e-01] [3.82359959e-01 4.55479498e-01 7.50000000e-01] [3.82359959e-01 5.44520502e-01 2.50000000e-01] [6.17640041e-01 4.55479498e-01 7.50000000e-01] [4.29003751e-01 3.72250597e-01 2.50000000e-01] [5.70996249e-01 6.27749403e-01 7.50000000e-01] [5.70996249e-01 3.72250597e-01 2.50000000e-01] [4.29003751e-01 6.27749403e-01 7.50000000e-01] [9.29003751e-01 8.72250597e-01 2.50000000e-01] [7.09962491e-02 1.27749403e-01 7.50000000e-01] [7.09962491e-02 8.72250597e-01 2.50000000e-01] [9.29003751e-01 1.27749403e-01 7.50000000e-01] [6.20158392e-01 2.87935984e-01 4.40227075e-01] [3.79841608e-01 7.12064016e-01 9.40227075e-01] [3.79841608e-01 2.87935984e-01 5.97729248e-02] [6.20158392e-01 7.12064016e-01 5.59772925e-01] [1.20158392e-01 7.87935984e-01 4.40227075e-01] [8.79841608e-01 2.12064016e-01 9.40227075e-01] [8.79841608e-01 7.87935984e-01 5.97729248e-02] [1.20158392e-01 2.12064016e-01 5.59772925e-01] [3.79841608e-01 7.12064016e-01 5.59772925e-01] [6.20158392e-01 2.87935984e-01 5.97729248e-02] [6.20158392e-01 7.12064016e-01 9.40227075e-01] [3.79841608e-01 2.87935984e-01 4.40227075e-01] [8.79841608e-01 2.12064016e-01 5.59772925e-01] [1.20158392e-01 7.87935984e-01 5.97729248e-02] [1.20158392e-01 2.12064016e-01 9.40227075e-01] [8.79841608e-01 7.87935984e-01 4.40227075e-01] [6.75313131e-01 1.24283637e-01 3.73484653e-01] [3.24686869e-01 8.75716363e-01 8.73484653e-01] [3.24686869e-01 1.24283637e-01 1.26515347e-01] [6.75313131e-01 8.75716363e-01 6.26515347e-01] [1.75313131e-01 6.24283637e-01 3.73484653e-01] [8.24686869e-01 3.75716363e-01 8.73484653e-01] [8.24686869e-01 6.24283637e-01 1.26515347e-01] [1.75313131e-01 3.75716363e-01 6.26515347e-01] [3.24686869e-01 8.75716363e-01 6.26515347e-01] [6.75313131e-01 1.24283637e-01 1.26515347e-01] [6.75313131e-01 8.75716363e-01 8.73484653e-01] [3.24686869e-01 1.24283637e-01 3.73484653e-01] [8.24686869e-01 3.75716363e-01 6.26515347e-01] [1.75313131e-01 6.24283637e-01 1.26515347e-01] [1.75313131e-01 3.75716363e-01 8.73484653e-01] [8.24686869e-01 6.24283637e-01 3.73484653e-01] [8.05821116e-01 8.18673004e-02 4.42710086e-01] [1.94178884e-01 9.18132700e-01 9.42710086e-01] [1.94178884e-01 8.18673004e-02 5.72899138e-02] [8.05821116e-01 9.18132700e-01 5.57289914e-01] [3.05821116e-01 5.81867300e-01 4.42710086e-01] [6.94178884e-01 4.18132700e-01 9.42710086e-01] [6.94178884e-01 5.81867300e-01 5.72899138e-02] [3.05821116e-01 4.18132700e-01 5.57289914e-01] [1.94178884e-01 9.18132700e-01 5.57289914e-01] [8.05821116e-01 8.18673004e-02 5.72899138e-02] [8.05821116e-01 9.18132700e-01 9.42710086e-01] [1.94178884e-01 8.18673004e-02 4.42710086e-01] [6.94178884e-01 4.18132700e-01 5.57289914e-01] [3.05821116e-01 5.81867300e-01 5.72899138e-02] [3.05821116e-01 4.18132700e-01 9.42710086e-01] [6.94178884e-01 5.81867300e-01 4.42710086e-01]] cellpar = Cell([[16.594436704462893, 2.204041484204225e-38, 0.0], [7.227628747375074e-38, 12.746360188201717, 0.0], [0.0, 0.0, 9.865531336526205]]) forces = [[ 3.92743347e-47 6.92626634e-09 0.00000000e+00] [-3.92743347e-47 -6.92626634e-09 0.00000000e+00] [ 3.92743347e-47 6.92626634e-09 0.00000000e+00] [-3.92743347e-47 -6.92626634e-09 0.00000000e+00] [-2.50147490e-09 -3.32241133e-48 0.00000000e+00] [ 2.50147490e-09 3.32241133e-48 0.00000000e+00] [-2.50147490e-09 -3.32241133e-48 0.00000000e+00] [ 2.50147490e-09 -5.89166322e-32 0.00000000e+00] [ 2.50147490e-09 3.32241133e-48 0.00000000e+00] [-2.50147490e-09 -3.32241133e-48 0.00000000e+00] [ 2.50147490e-09 3.32241133e-48 0.00000000e+00] [-2.50147490e-09 -3.92777548e-32 0.00000000e+00] [ 2.19276666e-47 3.86707654e-09 6.95954671e-09] [-2.19276666e-47 -3.86707654e-09 6.95954671e-09] [ 2.19276666e-47 3.86707654e-09 -6.95954671e-09] [-2.19276666e-47 -3.86707654e-09 -6.95954671e-09] [ 1.02271112e-31 3.86707654e-09 6.95954671e-09] [ 1.02271112e-31 -3.86707654e-09 6.95954671e-09] [ 2.19276666e-47 3.86707654e-09 -6.95954671e-09] [-2.19276666e-47 -3.86707654e-09 -6.95954671e-09] [ 1.39300345e-47 2.45664579e-09 8.71695544e-09] [-1.39300345e-47 -2.45664579e-09 8.71695544e-09] [ 1.39300345e-47 2.45664579e-09 -8.71695544e-09] [-1.39300345e-47 -2.45664579e-09 -8.71695544e-09] [ 1.39300345e-47 2.45664579e-09 8.71695544e-09] [-1.39300345e-47 -2.45664579e-09 8.71695544e-09] [ 1.39300345e-47 2.45664579e-09 -8.71695544e-09] [-1.39300345e-47 -2.45664579e-09 -8.71695544e-09] [-4.19101247e-09 -1.47017288e-09 0.00000000e+00] [ 4.19101247e-09 1.47017288e-09 -1.52002578e-31] [ 4.19101247e-09 -1.47017288e-09 0.00000000e+00] [-4.19101247e-09 1.47017288e-09 -3.34405671e-31] [-4.19101247e-09 -1.47017288e-09 0.00000000e+00] [ 4.19101247e-09 1.47017288e-09 3.64806187e-31] [ 4.19101247e-09 -1.47017288e-09 0.00000000e+00] [-4.19101247e-09 1.47017288e-09 -3.95206702e-31] [-2.23574499e-09 -6.83062994e-10 -4.86408249e-31] [ 2.23574499e-09 6.83062994e-10 2.43204124e-31] [ 2.23574499e-09 -6.83062994e-10 0.00000000e+00] [-2.23574499e-09 6.83062994e-10 2.43204124e-31] [-2.23574499e-09 -6.83062994e-10 -4.86408249e-31] [ 2.23574499e-09 6.83062994e-10 2.43204124e-31] [ 2.23574499e-09 -6.83062994e-10 -4.86408249e-31] [-2.23574499e-09 6.83062994e-10 4.86408249e-31] [ 4.53580134e-10 -3.19071168e-09 -6.25796200e-09] [-4.53580134e-10 3.19071168e-09 -6.25796200e-09] [-4.53580134e-10 -3.19071168e-09 6.25796200e-09] [ 4.53580134e-10 3.19071168e-09 6.25796200e-09] [ 4.53580134e-10 -3.19071168e-09 -6.25796200e-09] [-4.53580134e-10 3.19071168e-09 -6.25796200e-09] [-4.53580134e-10 -3.19071168e-09 6.25796200e-09] [ 4.53580134e-10 3.19071168e-09 6.25796200e-09] [-4.53580134e-10 3.19071168e-09 6.25796200e-09] [ 4.53580134e-10 -3.19071168e-09 6.25796200e-09] [ 4.53580134e-10 3.19071168e-09 -6.25796200e-09] [-4.53580134e-10 -3.19071168e-09 -6.25796200e-09] [-4.53580134e-10 3.19071168e-09 6.25796200e-09] [ 4.53580134e-10 -3.19071168e-09 6.25796200e-09] [ 4.53580134e-10 3.19071168e-09 -6.25796200e-09] [-4.53580134e-10 -3.19071168e-09 -6.25796200e-09] [ 1.01337761e-10 2.45270302e-09 7.42226998e-10] [-1.01337761e-10 -2.45270302e-09 7.42226998e-10] [-1.01337761e-10 2.45270302e-09 -7.42226998e-10] [ 1.01337761e-10 -2.45270302e-09 -7.42226998e-10] [ 1.01337761e-10 2.45270302e-09 7.42226998e-10] [-1.01337761e-10 -2.45270302e-09 7.42226998e-10] [-1.01337761e-10 2.45270302e-09 -7.42226998e-10] [ 1.01337761e-10 -2.45270302e-09 -7.42226998e-10] [-1.01337761e-10 -2.45270302e-09 -7.42226998e-10] [ 1.01337761e-10 2.45270302e-09 -7.42226998e-10] [ 1.01337761e-10 -2.45270302e-09 7.42226998e-10] [-1.01337761e-10 2.45270302e-09 7.42226998e-10] [-1.01337761e-10 -2.45270302e-09 -7.42226998e-10] [ 1.01337761e-10 2.45270302e-09 -7.42226998e-10] [ 1.01337761e-10 -2.45270302e-09 7.42226998e-10] [-1.01337761e-10 2.45270302e-09 7.42226998e-10] [-3.28331822e-09 -5.26232292e-09 2.63887915e-09] [ 3.28331822e-09 5.26232292e-09 2.63887915e-09] [ 3.28331822e-09 -5.26232292e-09 -2.63887915e-09] [-3.28331822e-09 5.26232292e-09 -2.63887915e-09] [-3.28331822e-09 -5.26232292e-09 2.63887915e-09] [ 3.28331822e-09 5.26232292e-09 2.63887915e-09] [ 3.28331822e-09 -5.26232292e-09 -2.63887915e-09] [-3.28331822e-09 5.26232292e-09 -2.63887915e-09] [ 3.28331822e-09 5.26232292e-09 -2.63887915e-09] [-3.28331822e-09 -5.26232292e-09 -2.63887915e-09] [-3.28331822e-09 5.26232292e-09 2.63887915e-09] [ 3.28331822e-09 -5.26232292e-09 2.63887915e-09] [ 3.28331822e-09 5.26232292e-09 -2.63887915e-09] [-3.28331822e-09 -5.26232292e-09 -2.63887915e-09] [-3.28331822e-09 5.26232292e-09 2.63887915e-09] [ 3.28331822e-09 -5.26232292e-09 2.63887915e-09]] stress = [-3.82741309e-11 3.01071135e-12 -2.64027495e-12 0.00000000e+00 0.00000000e+00 2.27099851e-49] energy per atom = -4.5256804590126185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0