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: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== 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 10:54:52 -312.773011 0.341608 BFGS: 1 10:54:52 -312.817933 0.259645 BFGS: 2 10:54:53 -312.888243 0.243839 BFGS: 3 10:54:54 -312.896609 0.240273 BFGS: 4 10:54:55 -312.912280 0.229225 BFGS: 5 10:54:56 -312.916952 0.224193 BFGS: 6 10:54:56 -312.932320 0.203223 BFGS: 7 10:54:57 -312.949386 0.174710 BFGS: 8 10:54:58 -312.965999 0.150105 BFGS: 9 10:54:58 -312.981383 0.133947 BFGS: 10 10:54:59 -312.993899 0.107924 BFGS: 11 10:55:00 -313.002272 0.078762 BFGS: 12 10:55:00 -313.010209 0.090801 BFGS: 13 10:55:01 -313.019132 0.088849 BFGS: 14 10:55:02 -313.026172 0.110368 BFGS: 15 10:55:02 -313.030851 0.081814 BFGS: 16 10:55:03 -313.032947 0.040637 BFGS: 17 10:55:04 -313.033727 0.029722 BFGS: 18 10:55:04 -313.034121 0.026696 BFGS: 19 10:55:05 -313.034472 0.027564 BFGS: 20 10:55:06 -313.034761 0.027875 BFGS: 21 10:55:06 -313.034919 0.027561 BFGS: 22 10:55:07 -313.034984 0.027094 BFGS: 23 10:55:07 -313.035026 0.026692 BFGS: 24 10:55:08 -313.035077 0.026221 BFGS: 25 10:55:08 -313.035151 0.025557 BFGS: 26 10:55:09 -313.035276 0.024391 BFGS: 27 10:55:09 -313.035499 0.028468 BFGS: 28 10:55:10 -313.035869 0.036086 BFGS: 29 10:55:10 -313.036338 0.034870 BFGS: 30 10:55:10 -313.036730 0.022674 BFGS: 31 10:55:11 -313.036959 0.016418 BFGS: 32 10:55:11 -313.037103 0.016885 BFGS: 33 10:55:12 -313.037215 0.012090 BFGS: 34 10:55:12 -313.037278 0.004817 BFGS: 35 10:55:12 -313.037293 0.001466 BFGS: 36 10:55:13 -313.037294 0.000849 BFGS: 37 10:55:13 -313.037294 0.000409 BFGS: 38 10:55:14 -313.037294 0.000132 BFGS: 39 10:55:14 -313.037294 0.000040 BFGS: 40 10:55:14 -313.037294 0.000017 BFGS: 41 10:55:15 -313.037294 0.000009 BFGS: 42 10:55:15 -313.037294 0.000002 BFGS: 43 10:55:16 -313.037294 0.000000 BFGS: 44 10:55:16 -313.037294 0.000000 BFGS: 45 10:55:17 -313.037294 0.000000 BFGS: 46 10:55:17 -313.037294 0.000000 BFGS: 47 10:55:17 -313.037294 0.000000 BFGS: 48 10:55:18 -313.037294 0.000000 Minimization converged after 48 steps. Maximum force component: 5.193206723159984e-09 eV/Angstrom Maximum stress component: 5.528669428604115e-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 = [[2.44451914e-35 0.00000000e+00 3.17410438e-01] [0.00000000e+00 7.75919927e-35 8.17410438e-01] [0.00000000e+00 7.37144609e-35 6.82589562e-01] [6.70988352e-36 0.00000000e+00 1.82589562e-01] [3.33333333e-01 6.66666667e-01 3.19043979e-01] [6.66666667e-01 3.33333333e-01 8.19043979e-01] [6.66666667e-01 3.33333333e-01 6.80956021e-01] [3.33333333e-01 6.66666667e-01 1.80956021e-01] [5.33451398e-01 6.69027951e-02 2.50000000e-01] [9.33097205e-01 4.66548602e-01 2.50000000e-01] [5.33451398e-01 4.66548602e-01 2.50000000e-01] [4.66548602e-01 9.33097205e-01 7.50000000e-01] [6.69027951e-02 5.33451398e-01 7.50000000e-01] [4.66548602e-01 5.33451398e-01 7.50000000e-01] [7.97956673e-01 5.95913346e-01 2.50000000e-01] [4.04086654e-01 2.02043327e-01 2.50000000e-01] [7.97956673e-01 2.02043327e-01 2.50000000e-01] [2.02043327e-01 4.04086654e-01 7.50000000e-01] [5.95913346e-01 7.97956673e-01 7.50000000e-01] [2.02043327e-01 7.97956673e-01 7.50000000e-01] [5.42890999e-01 8.57819990e-02 6.35847068e-01] [9.14218001e-01 4.57109001e-01 6.35847068e-01] [5.42890999e-01 4.57109001e-01 6.35847068e-01] [4.57109001e-01 9.14218001e-01 1.35847068e-01] [8.57819990e-02 5.42890999e-01 1.35847068e-01] [4.57109001e-01 5.42890999e-01 1.35847068e-01] [8.57819990e-02 5.42890999e-01 3.64152932e-01] [4.57109001e-01 9.14218001e-01 3.64152932e-01] [4.57109001e-01 5.42890999e-01 3.64152932e-01] [9.14218001e-01 4.57109001e-01 8.64152932e-01] [5.42890999e-01 8.57819990e-02 8.64152932e-01] [5.42890999e-01 4.57109001e-01 8.64152932e-01] [8.77123398e-01 7.54246797e-01 1.39482759e-01] [2.45753203e-01 1.22876602e-01 1.39482759e-01] [8.77123398e-01 1.22876602e-01 1.39482759e-01] [1.22876602e-01 2.45753203e-01 6.39482759e-01] [7.54246797e-01 8.77123398e-01 6.39482759e-01] [1.22876602e-01 8.77123398e-01 6.39482759e-01] [7.54246797e-01 8.77123398e-01 8.60517241e-01] [1.22876602e-01 2.45753203e-01 8.60517241e-01] [1.22876602e-01 8.77123398e-01 8.60517241e-01] [2.45753203e-01 1.22876602e-01 3.60517241e-01] [8.77123398e-01 7.54246797e-01 3.60517241e-01] [8.77123398e-01 1.22876602e-01 3.60517241e-01] [2.79806781e-01 9.50595089e-01 6.50073696e-02] [4.94049105e-02 3.29211691e-01 6.50073696e-02] [6.70788309e-01 7.20193219e-01 6.50073696e-02] [7.20193219e-01 4.94049105e-02 5.65007370e-01] [9.50595089e-01 6.70788309e-01 5.65007370e-01] [3.29211691e-01 2.79806781e-01 5.65007370e-01] [9.50595089e-01 2.79806781e-01 9.34992630e-01] [3.29211691e-01 4.94049105e-02 9.34992630e-01] [7.20193219e-01 6.70788309e-01 9.34992630e-01] [4.94049105e-02 7.20193219e-01 4.34992630e-01] [6.70788309e-01 9.50595089e-01 4.34992630e-01] [2.79806781e-01 3.29211691e-01 4.34992630e-01] [7.20193219e-01 4.94049105e-02 9.34992630e-01] [9.50595089e-01 6.70788309e-01 9.34992630e-01] [3.29211691e-01 2.79806781e-01 9.34992630e-01] [2.79806781e-01 9.50595089e-01 4.34992630e-01] [4.94049105e-02 3.29211691e-01 4.34992630e-01] [6.70788309e-01 7.20193219e-01 4.34992630e-01] [4.94049105e-02 7.20193219e-01 6.50073696e-02] [6.70788309e-01 9.50595089e-01 6.50073696e-02] [2.79806781e-01 3.29211691e-01 6.50073696e-02] [9.50595089e-01 2.79806781e-01 5.65007370e-01] [3.29211691e-01 4.94049105e-02 5.65007370e-01] [7.20193219e-01 6.70788309e-01 5.65007370e-01]] cellpar = Cell([[10.336699230110321, -8.303836148201535e-18, -1.1285250321187515e-37], [-5.168349615055161, 8.951844124554572, -3.779724765516079e-37], [-1.4436995303508797e-36, 4.98010611862908e-37, 16.98715062675268]]) forces = [[-6.79518159e-31 -6.27257573e-47 -2.15819668e-09] [ 1.38027126e-30 -3.67799993e-32 -2.15819668e-09] [ 4.72477470e-31 -8.18354984e-31 2.15819668e-09] [-3.39759080e-31 5.88479988e-31 2.15819668e-09] [ 8.91867584e-31 -5.14919990e-31 5.19320672e-09] [-4.24698850e-31 1.47119997e-31 5.19320672e-09] [-6.79518159e-31 5.88479988e-31 -5.19320672e-09] [ 9.34337469e-31 -1.02983998e-30 -5.19320672e-09] [ 9.34010196e-26 4.59290554e-09 2.79177063e-31] [-3.97757287e-09 -2.29645277e-09 -2.79177063e-31] [ 3.97757287e-09 -2.29645277e-09 -4.18765594e-31] [-9.34010196e-26 -4.59290554e-09 -2.79177063e-31] [ 3.97757287e-09 2.29645277e-09 2.79177063e-31] [-3.97757287e-09 2.29645277e-09 4.18765594e-31] [ 4.25298821e-25 -3.90200016e-09 -8.37531189e-31] [ 3.37923126e-09 1.95100008e-09 2.23341650e-30] [-3.37923126e-09 1.95100008e-09 -2.79177063e-31] [-4.25298821e-25 3.90200016e-09 1.11670825e-30] [-3.37923126e-09 -1.95100008e-09 -2.23341650e-30] [ 3.37923126e-09 -1.95100008e-09 5.77812886e-47] [-3.35234874e-26 2.32180540e-09 -1.93465814e-09] [-2.01074246e-09 -1.16090270e-09 -1.93465814e-09] [ 2.01074246e-09 -1.16090270e-09 -1.93465814e-09] [ 3.35234874e-26 -2.32180540e-09 -1.93465814e-09] [ 2.01074246e-09 1.16090270e-09 -1.93465814e-09] [-2.01074246e-09 1.16090270e-09 -1.93465814e-09] [ 2.01074246e-09 1.16090270e-09 1.93465814e-09] [-1.73271666e-25 -2.32180540e-09 1.93465814e-09] [-2.01074246e-09 1.16090270e-09 1.93465814e-09] [-2.01074246e-09 -1.16090270e-09 1.93465814e-09] [-3.35234874e-26 2.32180540e-09 1.93465814e-09] [ 2.01074246e-09 -1.16090270e-09 1.93465814e-09] [-1.45282663e-26 6.09056338e-10 -3.56024915e-09] [-5.27458261e-10 -3.04528169e-10 -3.56024915e-09] [ 5.27458261e-10 -3.04528169e-10 -3.56024915e-09] [-2.20699572e-26 -6.09056338e-10 -3.56024915e-09] [ 5.27458261e-10 3.04528169e-10 -3.56024915e-09] [-5.27458261e-10 3.04528169e-10 -3.56024915e-09] [ 5.27458261e-10 3.04528169e-10 3.56024915e-09] [ 4.47293960e-26 -6.09056338e-10 3.56024915e-09] [-5.27458261e-10 3.04528169e-10 3.56024915e-09] [-5.27458261e-10 -3.04528169e-10 3.56024915e-09] [-8.13276194e-26 6.09056338e-10 3.56024915e-09] [ 5.27458261e-10 -3.04528169e-10 3.56024915e-09] [-3.87688789e-10 -1.90736710e-09 5.01919566e-09] [ 1.84567275e-09 6.17935209e-10 5.01919566e-09] [-1.45798397e-09 1.28943189e-09 5.01919566e-09] [ 3.87688789e-10 1.90736710e-09 5.01919566e-09] [-1.84567275e-09 -6.17935209e-10 5.01919566e-09] [ 1.45798397e-09 -1.28943189e-09 5.01919566e-09] [-1.45798397e-09 -1.28943189e-09 -5.01919566e-09] [-3.87688789e-10 1.90736710e-09 -5.01919566e-09] [ 1.84567275e-09 -6.17935209e-10 -5.01919566e-09] [ 1.45798397e-09 1.28943189e-09 -5.01919566e-09] [ 3.87688789e-10 -1.90736710e-09 -5.01919566e-09] [-1.84567275e-09 6.17935209e-10 -5.01919566e-09] [ 3.87688789e-10 1.90736710e-09 -5.01919566e-09] [-1.84567275e-09 -6.17935209e-10 -5.01919566e-09] [ 1.45798397e-09 -1.28943189e-09 -5.01919566e-09] [-3.87688789e-10 -1.90736710e-09 -5.01919566e-09] [ 1.84567275e-09 6.17935209e-10 -5.01919566e-09] [-1.45798397e-09 1.28943189e-09 -5.01919566e-09] [ 1.45798397e-09 1.28943189e-09 5.01919566e-09] [ 3.87688789e-10 -1.90736710e-09 5.01919566e-09] [-1.84567275e-09 6.17935209e-10 5.01919566e-09] [-1.45798397e-09 -1.28943189e-09 5.01919566e-09] [-3.87688789e-10 1.90736710e-09 5.01919566e-09] [ 1.84567275e-09 -6.17935209e-10 5.01919566e-09]] stress = [ 2.75448821e-11 2.75448821e-11 -5.52866943e-11 -1.00103856e-46 3.74383560e-34 1.55041406e-26] energy per atom = -4.603489622530837 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0