element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:38:26 -311.110733 0.3264 BFGS: 1 15:38:26 -311.135016 0.3235 BFGS: 2 15:38:26 -311.179603 0.3112 BFGS: 3 15:38:26 -311.187470 0.3067 BFGS: 4 15:38:26 -311.227955 0.2781 BFGS: 5 15:38:27 -311.256247 0.2495 BFGS: 6 15:38:27 -311.278185 0.2221 BFGS: 7 15:38:27 -311.298519 0.1964 BFGS: 8 15:38:27 -311.319968 0.1719 BFGS: 9 15:38:27 -311.343043 0.1621 BFGS: 10 15:38:27 -311.367087 0.1702 BFGS: 11 15:38:27 -311.391004 0.1644 BFGS: 12 15:38:27 -311.413542 0.1455 BFGS: 13 15:38:27 -311.433364 0.1682 BFGS: 14 15:38:27 -311.448945 0.1615 BFGS: 15 15:38:27 -311.457402 0.1076 BFGS: 16 15:38:27 -311.459948 0.0559 BFGS: 17 15:38:27 -311.461733 0.0232 BFGS: 18 15:38:27 -311.462076 0.0179 BFGS: 19 15:38:27 -311.462335 0.0150 BFGS: 20 15:38:27 -311.462448 0.0075 BFGS: 21 15:38:27 -311.462486 0.0061 BFGS: 22 15:38:27 -311.462496 0.0038 BFGS: 23 15:38:27 -311.462501 0.0024 BFGS: 24 15:38:27 -311.462502 0.0014 BFGS: 25 15:38:27 -311.462503 0.0005 BFGS: 26 15:38:27 -311.462503 0.0006 BFGS: 27 15:38:27 -311.462503 0.0006 BFGS: 28 15:38:27 -311.462503 0.0006 BFGS: 29 15:38:27 -311.462503 0.0005 BFGS: 30 15:38:27 -311.462503 0.0005 BFGS: 31 15:38:27 -311.462503 0.0005 BFGS: 32 15:38:27 -311.462503 0.0005 BFGS: 33 15:38:27 -311.462503 0.0005 BFGS: 34 15:38:27 -311.462503 0.0006 BFGS: 35 15:38:27 -311.462504 0.0006 BFGS: 36 15:38:27 -311.462504 0.0004 BFGS: 37 15:38:27 -311.462504 0.0002 BFGS: 38 15:38:27 -311.462504 0.0002 BFGS: 39 15:38:27 -311.462504 0.0002 BFGS: 40 15:38:27 -311.462504 0.0001 BFGS: 41 15:38:27 -311.462504 0.0001 BFGS: 42 15:38:27 -311.462504 0.0001 BFGS: 43 15:38:28 -311.462504 0.0000 BFGS: 44 15:38:28 -311.462504 0.0000 BFGS: 45 15:38:28 -311.462504 0.0000 BFGS: 46 15:38:28 -311.462504 0.0000 BFGS: 47 15:38:28 -311.462504 0.0000 BFGS: 48 15:38:28 -311.462504 0.0000 BFGS: 49 15:38:28 -311.462504 0.0000 BFGS: 50 15:38:28 -311.462504 0.0000 BFGS: 51 15:38:28 -311.462504 0.0000 BFGS: 52 15:38:28 -311.462504 0.0000 BFGS: 53 15:38:28 -311.462504 0.0000 BFGS: 54 15:38:28 -311.462504 0.0000 Minimization converged after 54 steps. Maximum force component: 7.395571905016687e-09 eV/Angstrom Maximum stress component: 5.195283924563909e-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'] basis = [[0.00000000e+00 1.09384784e-35 3.18039954e-01] [2.92422888e-35 0.00000000e+00 8.18039954e-01] [3.60294249e-35 0.00000000e+00 6.81960046e-01] [0.00000000e+00 4.30289657e-35 1.81960046e-01] [3.33333333e-01 6.66666667e-01 3.19521574e-01] [6.66666667e-01 3.33333333e-01 8.19521574e-01] [6.66666667e-01 3.33333333e-01 6.80478426e-01] [3.33333333e-01 6.66666667e-01 1.80478426e-01] [5.34895089e-01 6.97901772e-02 2.50000000e-01] [9.30209823e-01 4.65104911e-01 2.50000000e-01] [5.34895089e-01 4.65104911e-01 2.50000000e-01] [4.65104911e-01 9.30209823e-01 7.50000000e-01] [6.97901772e-02 5.34895089e-01 7.50000000e-01] [4.65104911e-01 5.34895089e-01 7.50000000e-01] [7.96955318e-01 5.93910637e-01 2.50000000e-01] [4.06089363e-01 2.03044682e-01 2.50000000e-01] [7.96955318e-01 2.03044682e-01 2.50000000e-01] [2.03044682e-01 4.06089363e-01 7.50000000e-01] [5.93910637e-01 7.96955318e-01 7.50000000e-01] [2.03044682e-01 7.96955318e-01 7.50000000e-01] [5.42058786e-01 8.41175724e-02 6.34225072e-01] [9.15882428e-01 4.57941214e-01 6.34225072e-01] [5.42058786e-01 4.57941214e-01 6.34225072e-01] [4.57941214e-01 9.15882428e-01 1.34225072e-01] [8.41175724e-02 5.42058786e-01 1.34225072e-01] [4.57941214e-01 5.42058786e-01 1.34225072e-01] [8.41175724e-02 5.42058786e-01 3.65774928e-01] [4.57941214e-01 9.15882428e-01 3.65774928e-01] [4.57941214e-01 5.42058786e-01 3.65774928e-01] [9.15882428e-01 4.57941214e-01 8.65774928e-01] [5.42058786e-01 8.41175724e-02 8.65774928e-01] [5.42058786e-01 4.57941214e-01 8.65774928e-01] [8.76813823e-01 7.53627646e-01 1.39279844e-01] [2.46372354e-01 1.23186177e-01 1.39279844e-01] [8.76813823e-01 1.23186177e-01 1.39279844e-01] [1.23186177e-01 2.46372354e-01 6.39279844e-01] [7.53627646e-01 8.76813823e-01 6.39279844e-01] [1.23186177e-01 8.76813823e-01 6.39279844e-01] [7.53627646e-01 8.76813823e-01 8.60720156e-01] [1.23186177e-01 2.46372354e-01 8.60720156e-01] [1.23186177e-01 8.76813823e-01 8.60720156e-01] [2.46372354e-01 1.23186177e-01 3.60720156e-01] [8.76813823e-01 7.53627646e-01 3.60720156e-01] [8.76813823e-01 1.23186177e-01 3.60720156e-01] [2.80813109e-01 9.50465266e-01 6.44442603e-02] [4.95347338e-02 3.30347843e-01 6.44442603e-02] [6.69652157e-01 7.19186891e-01 6.44442603e-02] [7.19186891e-01 4.95347338e-02 5.64444260e-01] [9.50465266e-01 6.69652157e-01 5.64444260e-01] [3.30347843e-01 2.80813109e-01 5.64444260e-01] [9.50465266e-01 2.80813109e-01 9.35555740e-01] [3.30347843e-01 4.95347338e-02 9.35555740e-01] [7.19186891e-01 6.69652157e-01 9.35555740e-01] [4.95347338e-02 7.19186891e-01 4.35555740e-01] [6.69652157e-01 9.50465266e-01 4.35555740e-01] [2.80813109e-01 3.30347843e-01 4.35555740e-01] [7.19186891e-01 4.95347338e-02 9.35555740e-01] [9.50465266e-01 6.69652157e-01 9.35555740e-01] [3.30347843e-01 2.80813109e-01 9.35555740e-01] [2.80813109e-01 9.50465266e-01 4.35555740e-01] [4.95347338e-02 3.30347843e-01 4.35555740e-01] [6.69652157e-01 7.19186891e-01 4.35555740e-01] [4.95347338e-02 7.19186891e-01 6.44442603e-02] [6.69652157e-01 9.50465266e-01 6.44442603e-02] [2.80813109e-01 3.30347843e-01 6.44442603e-02] [9.50465266e-01 2.80813109e-01 5.64444260e-01] [3.30347843e-01 4.95347338e-02 5.64444260e-01] [7.19186891e-01 6.69652157e-01 5.64444260e-01]] cellpar = Cell([[10.32134345353886, 3.130690431926202e-18, 1.0692721850733364e-39], [-5.16067172676943, 8.938545631948857, -8.167440705977277e-38], [-6.059129977446693e-37, -1.8642275859407912e-36, 16.881144473177716]]) forces = [[ 1.18739022e-30 -2.93802883e-31 -7.50393532e-10] [-1.61145815e-30 4.40704325e-31 -7.50393532e-10] [-1.69627174e-30 5.87605767e-31 7.50393532e-10] [ 6.78508695e-31 -5.87605767e-31 7.50393532e-10] [ 3.39254347e-31 -5.87605767e-31 9.03227659e-10] [-9.96559646e-31 5.50880406e-31 9.03227659e-10] [-1.35701739e-30 1.17521153e-30 -9.03227659e-10] [ 1.35701739e-30 1.00157334e-46 -9.03227659e-10] [ 1.74063842e-25 -2.47089588e-09 -4.16152341e-31] [ 2.13985861e-09 1.23544794e-09 -6.93587235e-32] [-2.13985861e-09 1.23544794e-09 -1.90736490e-31] [-1.74063842e-25 2.47089588e-09 -2.24295914e-47] [-2.13985861e-09 -1.23544794e-09 1.09931103e-47] [ 2.13985861e-09 -1.23544794e-09 1.14364811e-47] [ 7.84606750e-25 7.39557191e-09 1.21377766e-31] [-6.40475315e-09 -3.69778595e-09 3.98812660e-31] [ 6.40475315e-09 -3.69778595e-09 7.62945958e-31] [-2.51005800e-25 -7.39557191e-09 6.71334057e-47] [ 6.40475315e-09 3.69778595e-09 -3.29031822e-47] [-6.40475315e-09 3.69778595e-09 -3.42302235e-47] [ 5.72965608e-27 -1.90078248e-10 2.02818642e-10] [ 1.64612591e-10 9.50391239e-11 2.02818642e-10] [-1.64612591e-10 9.50391239e-11 2.02818642e-10] [ 1.77100915e-27 1.90078248e-10 2.02818642e-10] [-1.64612591e-10 -9.50391239e-11 2.02818642e-10] [ 1.64612591e-10 -9.50391239e-11 2.02818642e-10] [-1.64612591e-10 -9.50391239e-11 -2.02818642e-10] [-5.72965608e-27 1.90078248e-10 -2.02818642e-10] [ 1.64612591e-10 -9.50391239e-11 -2.02818642e-10] [ 1.64612591e-10 9.50391239e-11 -2.02818642e-10] [-1.77100915e-27 -1.90078248e-10 -2.02818642e-10] [-1.64612591e-10 9.50391239e-11 -2.02818642e-10] [-4.69780730e-25 -3.31909249e-09 3.67253658e-09] [ 2.87441842e-09 1.65954625e-09 3.67253658e-09] [-2.87441842e-09 1.65954625e-09 3.67253658e-09] [-7.44211001e-25 3.31909249e-09 3.67253658e-09] [-2.87441842e-09 -1.65954625e-09 3.67253658e-09] [ 2.87441842e-09 -1.65954625e-09 3.67253658e-09] [-2.87441842e-09 -1.65954625e-09 -3.67253658e-09] [ 3.22990899e-25 3.31909249e-09 -3.67253658e-09] [ 2.87441842e-09 -1.65954625e-09 -3.67253658e-09] [ 2.87441842e-09 1.65954625e-09 -3.67253658e-09] [ 3.30620695e-25 -3.31909249e-09 -3.67253658e-09] [-2.87441842e-09 1.65954625e-09 -3.67253658e-09] [-1.82303908e-10 -1.56062663e-09 -9.46006327e-10] [ 1.44269426e-09 6.22433497e-10 -9.46006327e-10] [-1.26039035e-09 9.38193128e-10 -9.46006327e-10] [ 1.82303908e-10 1.56062663e-09 -9.46006327e-10] [-1.44269426e-09 -6.22433497e-10 -9.46006327e-10] [ 1.26039035e-09 -9.38193128e-10 -9.46006327e-10] [-1.26039035e-09 -9.38193128e-10 9.46006327e-10] [-1.82303908e-10 1.56062663e-09 9.46006327e-10] [ 1.44269426e-09 -6.22433497e-10 9.46006327e-10] [ 1.26039035e-09 9.38193128e-10 9.46006327e-10] [ 1.82303908e-10 -1.56062663e-09 9.46006327e-10] [-1.44269426e-09 6.22433497e-10 9.46006327e-10] [ 1.82303908e-10 1.56062663e-09 9.46006327e-10] [-1.44269426e-09 -6.22433497e-10 9.46006327e-10] [ 1.26039035e-09 -9.38193128e-10 9.46006327e-10] [-1.82303908e-10 -1.56062663e-09 9.46006327e-10] [ 1.44269426e-09 6.22433497e-10 9.46006327e-10] [-1.26039035e-09 9.38193128e-10 9.46006327e-10] [ 1.26039035e-09 9.38193128e-10 -9.46006327e-10] [ 1.82303908e-10 -1.56062663e-09 -9.46006327e-10] [-1.44269426e-09 6.22433497e-10 -9.46006327e-10] [-1.26039035e-09 -9.38193128e-10 -9.46006327e-10] [-1.82303908e-10 1.56062663e-09 -9.46006327e-10] [ 1.44269426e-09 -6.22433497e-10 -9.46006327e-10]] stress = [ 4.59753947e-11 4.59753947e-11 5.19528392e-11 -9.53012289e-35 2.35809386e-35 -5.35080791e-27] energy per atom = -4.580330941995024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0