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: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 ==== 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 16:48:02 -415.633021 0.4113 BFGS: 1 16:48:02 -415.653792 0.4095 BFGS: 2 16:48:02 -415.718311 0.3943 BFGS: 3 16:48:02 -415.732259 0.3892 BFGS: 4 16:48:02 -415.782041 0.3720 BFGS: 5 16:48:02 -415.827287 0.3552 BFGS: 6 16:48:02 -415.867959 0.3386 BFGS: 7 16:48:02 -415.904290 0.3223 BFGS: 8 16:48:02 -415.936901 0.3147 BFGS: 9 16:48:03 -415.966493 0.3059 BFGS: 10 16:48:03 -415.993687 0.2960 BFGS: 11 16:48:03 -416.018972 0.2849 BFGS: 12 16:48:03 -416.042725 0.2727 BFGS: 13 16:48:03 -416.065241 0.2596 BFGS: 14 16:48:03 -416.086753 0.2457 BFGS: 15 16:48:03 -416.107447 0.2311 BFGS: 16 16:48:03 -416.127480 0.2157 BFGS: 17 16:48:03 -416.146980 0.2007 BFGS: 18 16:48:03 -416.166060 0.1886 BFGS: 19 16:48:03 -416.184807 0.1742 BFGS: 20 16:48:03 -416.203283 0.1581 BFGS: 21 16:48:03 -416.221548 0.1408 BFGS: 22 16:48:03 -416.239641 0.1227 BFGS: 23 16:48:03 -416.257570 0.1167 BFGS: 24 16:48:03 -416.275302 0.1113 BFGS: 25 16:48:03 -416.292737 0.1022 BFGS: 26 16:48:04 -416.309603 0.0879 BFGS: 27 16:48:04 -416.325141 0.0735 BFGS: 28 16:48:04 -416.334311 0.0611 BFGS: 29 16:48:04 -416.340644 0.0539 BFGS: 30 16:48:04 -416.345313 0.0395 BFGS: 31 16:48:04 -416.347004 0.0419 BFGS: 32 16:48:04 -416.348266 0.0448 BFGS: 33 16:48:04 -416.349886 0.0431 BFGS: 34 16:48:04 -416.351629 0.0357 BFGS: 35 16:48:05 -416.352931 0.0267 BFGS: 36 16:48:05 -416.353893 0.0261 BFGS: 37 16:48:05 -416.354837 0.0270 BFGS: 38 16:48:05 -416.355728 0.0244 BFGS: 39 16:48:05 -416.356313 0.0214 BFGS: 40 16:48:05 -416.356625 0.0236 BFGS: 41 16:48:05 -416.356850 0.0248 BFGS: 42 16:48:06 -416.357051 0.0243 BFGS: 43 16:48:06 -416.357180 0.0224 BFGS: 44 16:48:06 -416.357251 0.0221 BFGS: 45 16:48:06 -416.357313 0.0227 BFGS: 46 16:48:06 -416.357401 0.0226 BFGS: 47 16:48:06 -416.357518 0.0214 BFGS: 48 16:48:06 -416.357663 0.0207 BFGS: 49 16:48:06 -416.357851 0.0220 BFGS: 50 16:48:06 -416.358123 0.0229 BFGS: 51 16:48:06 -416.358509 0.0224 BFGS: 52 16:48:07 -416.358985 0.0197 BFGS: 53 16:48:07 -416.359492 0.0225 BFGS: 54 16:48:07 -416.360039 0.0219 BFGS: 55 16:48:07 -416.360656 0.0170 BFGS: 56 16:48:07 -416.361229 0.0116 BFGS: 57 16:48:07 -416.361572 0.0132 BFGS: 58 16:48:07 -416.361722 0.0129 BFGS: 59 16:48:07 -416.361822 0.0108 BFGS: 60 16:48:07 -416.361955 0.0097 BFGS: 61 16:48:07 -416.362122 0.0112 BFGS: 62 16:48:07 -416.362274 0.0102 BFGS: 63 16:48:08 -416.362371 0.0087 BFGS: 64 16:48:08 -416.362432 0.0056 BFGS: 65 16:48:08 -416.362481 0.0079 BFGS: 66 16:48:08 -416.362521 0.0101 BFGS: 67 16:48:08 -416.362549 0.0092 BFGS: 68 16:48:08 -416.362569 0.0061 BFGS: 69 16:48:08 -416.362583 0.0026 BFGS: 70 16:48:08 -416.362592 0.0025 BFGS: 71 16:48:08 -416.362596 0.0022 BFGS: 72 16:48:08 -416.362599 0.0011 BFGS: 73 16:48:08 -416.362600 0.0005 BFGS: 74 16:48:08 -416.362600 0.0004 BFGS: 75 16:48:08 -416.362600 0.0004 BFGS: 76 16:48:09 -416.362600 0.0004 BFGS: 77 16:48:09 -416.362600 0.0004 BFGS: 78 16:48:09 -416.362600 0.0004 BFGS: 79 16:48:09 -416.362600 0.0004 BFGS: 80 16:48:09 -416.362601 0.0004 BFGS: 81 16:48:09 -416.362601 0.0004 BFGS: 82 16:48:09 -416.362601 0.0004 BFGS: 83 16:48:09 -416.362601 0.0005 BFGS: 84 16:48:09 -416.362601 0.0006 BFGS: 85 16:48:09 -416.362602 0.0005 BFGS: 86 16:48:09 -416.362602 0.0003 BFGS: 87 16:48:09 -416.362602 0.0002 BFGS: 88 16:48:09 -416.362602 0.0001 BFGS: 89 16:48:09 -416.362602 0.0001 BFGS: 90 16:48:09 -416.362602 0.0001 BFGS: 91 16:48:09 -416.362602 0.0000 BFGS: 92 16:48:09 -416.362602 0.0000 BFGS: 93 16:48:09 -416.362602 0.0000 BFGS: 94 16:48:09 -416.362602 0.0000 BFGS: 95 16:48:09 -416.362602 0.0000 BFGS: 96 16:48:09 -416.362602 0.0000 BFGS: 97 16:48:09 -416.362602 0.0000 BFGS: 98 16:48:09 -416.362602 0.0000 BFGS: 99 16:48:09 -416.362602 0.0000 BFGS: 100 16:48:09 -416.362602 0.0000 BFGS: 101 16:48:09 -416.362602 0.0000 BFGS: 102 16:48:09 -416.362602 0.0000 Minimization converged after 102 steps. Maximum force component: 8.71697167163896e-09 eV/Angstrom Maximum stress component: 3.827461411738691e-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 = [[7.69067753e-36 1.42964311e-01 2.50000000e-01] [2.15109601e-35 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 8.64047467e-36] [6.01411396e-01 1.38122874e-16 5.00000000e-01] [8.98588604e-01 5.00000000e-01 8.18959108e-36] [1.01411396e-01 5.00000000e-01 5.00000000e-01] [6.01411396e-01 1.38122874e-16 0.00000000e+00] [3.98588604e-01 1.38122874e-16 5.00000000e-01] [1.01411396e-01 5.00000000e-01 8.16968574e-37] [8.98588604e-01 5.00000000e-01 5.00000000e-01] [3.76460344e-37 7.54210320e-01 5.57957552e-01] [0.00000000e+00 2.45789680e-01 5.79575523e-02] [1.85030252e-37 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] [0.00000000e+00 5.81755003e-01 6.30436335e-01] [4.38873182e-37 4.18244997e-01 1.30436335e-01] [0.00000000e+00 5.81755003e-01 8.69563665e-01] [2.64036939e-37 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, 1.465084206848188e-37, 0.0], [6.234530918893802e-37, 12.746360188201715, 0.0], [0.0, 0.0, 9.865531336526203]]) forces = [[ 3.38779190e-46 6.92626540e-09 0.00000000e+00] [-3.38779190e-46 -6.92626540e-09 7.60012889e-32] [ 3.38779190e-46 6.92626540e-09 0.00000000e+00] [-3.38779190e-46 -6.92626540e-09 1.69102868e-31] [-2.50148969e-09 -2.20850704e-47 1.21602062e-31] [ 2.50148969e-09 2.20850704e-47 2.43204124e-31] [-2.50148969e-09 -2.20850704e-47 1.21602062e-31] [ 2.50148969e-09 2.20850704e-47 2.43204124e-31] [ 2.50148969e-09 2.20850704e-47 -1.21602062e-31] [-2.50148969e-09 -2.20850704e-47 -2.43204124e-31] [ 2.50148969e-09 2.20850704e-47 -1.21602062e-31] [-2.50148969e-09 -2.20850704e-47 -2.43204124e-31] [ 1.89146741e-46 3.86706316e-09 6.95958903e-09] [-1.89146741e-46 -3.86706316e-09 6.95958903e-09] [ 1.89146741e-46 3.86706316e-09 -6.95958903e-09] [-1.89146741e-46 -3.86706316e-09 -6.95958903e-09] [ 1.89146741e-46 3.86706316e-09 6.95958903e-09] [-1.89146741e-46 -3.86706316e-09 6.95958903e-09] [ 1.89146741e-46 3.86706316e-09 -6.95958903e-09] [-1.89146741e-46 -3.86706316e-09 -6.95958903e-09] [ 1.20161754e-46 2.45668042e-09 8.71697167e-09] [-1.20161754e-46 -2.45668042e-09 8.71697167e-09] [ 1.20161754e-46 2.45668042e-09 -8.71697167e-09] [-1.20161754e-46 -2.45668042e-09 -8.71697167e-09] [ 1.20161754e-46 2.45668042e-09 8.71697167e-09] [-1.20161754e-46 -2.45668042e-09 8.71697167e-09] [ 1.20161754e-46 2.45668042e-09 -8.71697167e-09] [-1.20161754e-46 -2.45668042e-09 -8.71697167e-09] [-4.19103036e-09 -1.47015568e-09 0.00000000e+00] [ 4.19103036e-09 1.47015568e-09 -9.72816498e-31] [ 4.19103036e-09 -1.47015568e-09 0.00000000e+00] [-4.19103036e-09 1.47015568e-09 -9.72816498e-31] [-4.19103036e-09 -1.47015568e-09 0.00000000e+00] [ 4.19103036e-09 1.47015568e-09 -4.86408249e-31] [ 4.19103036e-09 -1.47015568e-09 0.00000000e+00] [-4.19103036e-09 1.47015568e-09 -4.86408249e-31] [-2.23573390e-09 -6.83070633e-10 7.29612373e-31] [ 2.23573390e-09 6.83070633e-10 -6.08010311e-31] [ 2.23573390e-09 -6.83070633e-10 -4.86408249e-31] [-2.23573390e-09 6.83070633e-10 -2.43204124e-31] [-2.23573390e-09 -6.83070633e-10 3.64806187e-31] [ 2.23573390e-09 6.83070633e-10 -3.64806187e-31] [ 2.23573390e-09 -6.83070633e-10 -2.43204124e-31] [-2.23573390e-09 6.83070633e-10 -2.43204124e-31] [ 4.53617462e-10 -3.19073562e-09 -6.25798276e-09] [-4.53617462e-10 3.19073562e-09 -6.25798276e-09] [-4.53617462e-10 -3.19073562e-09 6.25798276e-09] [ 4.53617462e-10 3.19073562e-09 6.25798276e-09] [ 4.53617462e-10 -3.19073562e-09 -6.25798276e-09] [-4.53617462e-10 3.19073562e-09 -6.25798276e-09] [-4.53617462e-10 -3.19073562e-09 6.25798276e-09] [ 4.53617462e-10 3.19073562e-09 6.25798276e-09] [-4.53617462e-10 3.19073562e-09 6.25798276e-09] [ 4.53617462e-10 -3.19073562e-09 6.25798276e-09] [ 4.53617462e-10 3.19073562e-09 -6.25798276e-09] [-4.53617462e-10 -3.19073562e-09 -6.25798276e-09] [-4.53617462e-10 3.19073562e-09 6.25798276e-09] [ 4.53617462e-10 -3.19073562e-09 6.25798276e-09] [ 4.53617462e-10 3.19073562e-09 -6.25798276e-09] [-4.53617462e-10 -3.19073562e-09 -6.25798276e-09] [ 1.01331293e-10 2.45271896e-09 7.42233581e-10] [-1.01331293e-10 -2.45271896e-09 7.42233581e-10] [-1.01331293e-10 2.45271896e-09 -7.42233581e-10] [ 1.01331293e-10 -2.45271896e-09 -7.42233581e-10] [ 1.01331293e-10 2.45271896e-09 7.42233581e-10] [-1.01331293e-10 -2.45271896e-09 7.42233581e-10] [-1.01331293e-10 2.45271896e-09 -7.42233581e-10] [ 1.01331293e-10 -2.45271896e-09 -7.42233581e-10] [-1.01331293e-10 -2.45271896e-09 -7.42233581e-10] [ 1.01331293e-10 2.45271896e-09 -7.42233581e-10] [ 1.01331293e-10 -2.45271896e-09 7.42233581e-10] [-1.01331293e-10 2.45271896e-09 7.42233581e-10] [-1.01331293e-10 -2.45271896e-09 -7.42233581e-10] [ 1.01331293e-10 2.45271896e-09 -7.42233581e-10] [ 1.01331293e-10 -2.45271896e-09 7.42233581e-10] [-1.01331293e-10 2.45271896e-09 7.42233581e-10] [-3.28333075e-09 -5.26233122e-09 2.63888335e-09] [ 3.28333075e-09 5.26233122e-09 2.63888335e-09] [ 3.28333075e-09 -5.26233122e-09 -2.63888335e-09] [-3.28333075e-09 5.26233122e-09 -2.63888335e-09] [-3.28333075e-09 -5.26233122e-09 2.63888335e-09] [ 3.28333075e-09 5.26233122e-09 2.63888335e-09] [ 3.28333075e-09 -5.26233122e-09 -2.63888335e-09] [-3.28333075e-09 5.26233122e-09 -2.63888335e-09] [ 3.28333075e-09 5.26233122e-09 -2.63888335e-09] [-3.28333075e-09 -5.26233122e-09 -2.63888335e-09] [-3.28333075e-09 5.26233122e-09 2.63888335e-09] [ 3.28333075e-09 -5.26233122e-09 2.63888335e-09] [ 3.28333075e-09 5.26233122e-09 -2.63888335e-09] [-3.28333075e-09 -5.26233122e-09 -2.63888335e-09] [-3.28333075e-09 5.26233122e-09 2.63888335e-09] [ 3.28333075e-09 -5.26233122e-09 2.63888335e-09]] stress = [-3.82746141e-11 3.01075680e-12 -2.64061061e-12 0.00000000e+00 0.00000000e+00 1.95898146e-48] energy per atom = -4.525680459012625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0