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_000 ==== 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 11:31:20 -311.110733 0.326387 BFGS: 1 11:31:20 -311.135016 0.323535 BFGS: 2 11:31:20 -311.179603 0.311238 BFGS: 3 11:31:20 -311.187470 0.306735 BFGS: 4 11:31:21 -311.227955 0.278065 BFGS: 5 11:31:21 -311.256247 0.249466 BFGS: 6 11:31:22 -311.278185 0.222103 BFGS: 7 11:31:22 -311.298519 0.196408 BFGS: 8 11:31:22 -311.319968 0.171867 BFGS: 9 11:31:23 -311.343043 0.162057 BFGS: 10 11:31:23 -311.367087 0.170171 BFGS: 11 11:31:23 -311.391004 0.164387 BFGS: 12 11:31:24 -311.413542 0.145451 BFGS: 13 11:31:24 -311.433364 0.168171 BFGS: 14 11:31:24 -311.448945 0.161469 BFGS: 15 11:31:25 -311.457402 0.107554 BFGS: 16 11:31:25 -311.459948 0.055859 BFGS: 17 11:31:25 -311.461733 0.023209 BFGS: 18 11:31:26 -311.462076 0.017856 BFGS: 19 11:31:26 -311.462335 0.014992 BFGS: 20 11:31:26 -311.462448 0.007486 BFGS: 21 11:31:27 -311.462486 0.006061 BFGS: 22 11:31:27 -311.462496 0.003841 BFGS: 23 11:31:27 -311.462501 0.002445 BFGS: 24 11:31:27 -311.462502 0.001388 BFGS: 25 11:31:28 -311.462503 0.000547 BFGS: 26 11:31:28 -311.462503 0.000571 BFGS: 27 11:31:28 -311.462503 0.000569 BFGS: 28 11:31:29 -311.462503 0.000556 BFGS: 29 11:31:29 -311.462503 0.000548 BFGS: 30 11:31:29 -311.462503 0.000543 BFGS: 31 11:31:30 -311.462503 0.000533 BFGS: 32 11:31:30 -311.462503 0.000508 BFGS: 33 11:31:30 -311.462503 0.000531 BFGS: 34 11:31:31 -311.462503 0.000560 BFGS: 35 11:31:31 -311.462504 0.000591 BFGS: 36 11:31:31 -311.462504 0.000403 BFGS: 37 11:31:31 -311.462504 0.000249 BFGS: 38 11:31:32 -311.462504 0.000238 BFGS: 39 11:31:32 -311.462504 0.000198 BFGS: 40 11:31:33 -311.462504 0.000140 BFGS: 41 11:31:33 -311.462504 0.000093 BFGS: 42 11:31:33 -311.462504 0.000077 BFGS: 43 11:31:34 -311.462504 0.000037 BFGS: 44 11:31:34 -311.462504 0.000018 BFGS: 45 11:31:34 -311.462504 0.000005 BFGS: 46 11:31:35 -311.462504 0.000001 BFGS: 47 11:31:35 -311.462504 0.000001 BFGS: 48 11:31:35 -311.462504 0.000000 BFGS: 49 11:31:36 -311.462504 0.000000 BFGS: 50 11:31:37 -311.462504 0.000000 BFGS: 51 11:31:37 -311.462504 0.000000 BFGS: 52 11:31:37 -311.462504 0.000000 BFGS: 53 11:31:38 -311.462504 0.000000 BFGS: 54 11:31:38 -311.462504 0.000000 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