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 15:45:10 -312.773011 0.341608 BFGS: 1 15:45:11 -312.817933 0.259645 BFGS: 2 15:45:11 -312.888243 0.243839 BFGS: 3 15:45:12 -312.896609 0.240273 BFGS: 4 15:45:12 -312.912280 0.229225 BFGS: 5 15:45:12 -312.916952 0.224193 BFGS: 6 15:45:13 -312.932320 0.203223 BFGS: 7 15:45:13 -312.949386 0.174710 BFGS: 8 15:45:13 -312.965999 0.150105 BFGS: 9 15:45:14 -312.981383 0.133947 BFGS: 10 15:45:14 -312.993899 0.107924 BFGS: 11 15:45:14 -313.002272 0.078762 BFGS: 12 15:45:14 -313.010209 0.090801 BFGS: 13 15:45:14 -313.019132 0.088849 BFGS: 14 15:45:14 -313.026172 0.110368 BFGS: 15 15:45:15 -313.030851 0.081814 BFGS: 16 15:45:15 -313.032947 0.040637 BFGS: 17 15:45:15 -313.033727 0.029722 BFGS: 18 15:45:15 -313.034121 0.026696 BFGS: 19 15:45:15 -313.034472 0.027564 BFGS: 20 15:45:15 -313.034761 0.027875 BFGS: 21 15:45:15 -313.034919 0.027561 BFGS: 22 15:45:16 -313.034984 0.027094 BFGS: 23 15:45:16 -313.035026 0.026692 BFGS: 24 15:45:16 -313.035077 0.026221 BFGS: 25 15:45:17 -313.035151 0.025557 BFGS: 26 15:45:17 -313.035276 0.024391 BFGS: 27 15:45:18 -313.035499 0.028468 BFGS: 28 15:45:18 -313.035869 0.036086 BFGS: 29 15:45:18 -313.036338 0.034870 BFGS: 30 15:45:19 -313.036730 0.022674 BFGS: 31 15:45:19 -313.036959 0.016418 BFGS: 32 15:45:19 -313.037103 0.016885 BFGS: 33 15:45:19 -313.037215 0.012090 BFGS: 34 15:45:19 -313.037278 0.004817 BFGS: 35 15:45:19 -313.037293 0.001466 BFGS: 36 15:45:19 -313.037294 0.000849 BFGS: 37 15:45:20 -313.037294 0.000409 BFGS: 38 15:45:20 -313.037294 0.000132 BFGS: 39 15:45:20 -313.037294 0.000040 BFGS: 40 15:45:20 -313.037294 0.000017 BFGS: 41 15:45:21 -313.037294 0.000009 BFGS: 42 15:45:21 -313.037294 0.000002 BFGS: 43 15:45:21 -313.037294 0.000000 BFGS: 44 15:45:21 -313.037294 0.000000 BFGS: 45 15:45:22 -313.037294 0.000000 BFGS: 46 15:45:22 -313.037294 0.000000 BFGS: 47 15:45:23 -313.037294 0.000000 BFGS: 48 15:45:23 -313.037294 0.000000 Minimization converged after 48 steps. Maximum force component: 5.193203922448929e-09 eV/Angstrom Maximum stress component: 5.528673440444413e-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 6.85858602e-35 3.17410438e-01] [0.00000000e+00 1.68538919e-35 8.17410438e-01] [5.35616297e-35 0.00000000e+00 6.82589562e-01] [0.00000000e+00 1.33955068e-35 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([[10.336699230110323, -6.514844536661295e-18, -3.509358464825696e-38], [-5.1683496150551616, 8.951844124554576, 8.56145327615458e-38], [3.5484084972971217e-37, 5.560190759040006e-37, 16.987150626752676]]) forces = [[-1.52891586e-30 8.82719982e-31 -2.15818631e-09] [-4.08183200e-47 5.88479988e-31 -2.15818631e-09] [-1.69879540e-31 -2.94239994e-31 2.15818631e-09] [-1.69879540e-30 5.88479988e-31 2.15818631e-09] [-5.09638619e-31 2.94239994e-31 5.19320392e-09] [ 5.09638619e-31 2.94239994e-31 5.19320392e-09] [ 1.35903632e-30 -5.88479988e-31 -5.19320392e-09] [-7.64457929e-31 1.47119997e-31 -5.19320392e-09] [-5.03744096e-25 4.59288232e-09 -5.58354126e-31] [-3.97755277e-09 -2.29644116e-09 6.97942657e-31] [ 3.97755277e-09 -2.29644116e-09 2.79177063e-31] [ 1.03813892e-24 -4.59288232e-09 -3.49232088e-47] [ 3.97755277e-09 2.29644116e-09 -1.39588531e-31] [-3.97755277e-09 2.29644116e-09 -8.37531189e-31] [-3.51906482e-25 -3.90198822e-09 -2.96698108e-47] [ 3.37922093e-09 1.95099411e-09 2.79177063e-31] [-3.37922093e-09 1.95099411e-09 -2.79177063e-31] [ 8.47090691e-26 3.90198822e-09 5.58354126e-31] [-3.37922093e-09 -1.95099411e-09 -3.36228992e-48] [ 3.37922093e-09 -1.95099411e-09 5.58354126e-31] [ 3.41190096e-25 2.32179250e-09 -1.93464811e-09] [-2.01073129e-09 -1.16089625e-09 -1.93464811e-09] [ 2.01073129e-09 -1.16089625e-09 -1.93464811e-09] [ 5.46392776e-25 -2.32179250e-09 -1.93464811e-09] [ 2.01073129e-09 1.16089625e-09 -1.93464811e-09] [-2.01073129e-09 1.16089625e-09 -1.93464811e-09] [ 2.01073129e-09 1.16089625e-09 1.93464811e-09] [-7.39926838e-26 -2.32179250e-09 1.93464811e-09] [-2.01073129e-09 1.16089625e-09 1.93464811e-09] [-2.01073129e-09 -1.16089625e-09 1.93464811e-09] [-2.79195363e-25 2.32179250e-09 1.93464811e-09] [ 2.01073129e-09 -1.16089625e-09 1.93464811e-09] [ 2.09162266e-25 6.09076062e-10 -3.56023489e-09] [-5.27475342e-10 -3.04538031e-10 -3.56023489e-09] [ 5.27475342e-10 -3.04538031e-10 -3.56023489e-09] [-9.06641245e-26 -6.09076062e-10 -3.56023489e-09] [ 5.27475342e-10 3.04538031e-10 -3.56023489e-09] [-5.27475342e-10 3.04538031e-10 -3.56023489e-09] [ 5.27475342e-10 3.04538031e-10 3.56023489e-09] [-9.06641245e-26 -6.09076062e-10 3.56023489e-09] [-5.27475342e-10 3.04538031e-10 3.56023489e-09] [-5.27475342e-10 -3.04538031e-10 3.56023489e-09] [ 1.42362913e-25 6.09076062e-10 3.56023489e-09] [ 5.27475342e-10 -3.04538031e-10 3.56023489e-09] [-3.87691617e-10 -1.90736231e-09 5.01920980e-09] [ 1.84567003e-09 6.17930367e-10 5.01920980e-09] [-1.45797841e-09 1.28943195e-09 5.01920980e-09] [ 3.87691617e-10 1.90736231e-09 5.01920980e-09] [-1.84567003e-09 -6.17930367e-10 5.01920980e-09] [ 1.45797841e-09 -1.28943195e-09 5.01920980e-09] [-1.45797841e-09 -1.28943195e-09 -5.01920980e-09] [-3.87691617e-10 1.90736231e-09 -5.01920980e-09] [ 1.84567003e-09 -6.17930367e-10 -5.01920980e-09] [ 1.45797841e-09 1.28943195e-09 -5.01920980e-09] [ 3.87691617e-10 -1.90736231e-09 -5.01920980e-09] [-1.84567003e-09 6.17930367e-10 -5.01920980e-09] [ 3.87691617e-10 1.90736231e-09 -5.01920980e-09] [-1.84567003e-09 -6.17930367e-10 -5.01920980e-09] [ 1.45797841e-09 -1.28943195e-09 -5.01920980e-09] [-3.87691617e-10 -1.90736231e-09 -5.01920980e-09] [ 1.84567003e-09 6.17930367e-10 -5.01920980e-09] [-1.45797841e-09 1.28943195e-09 -5.01920980e-09] [ 1.45797841e-09 1.28943195e-09 5.01920980e-09] [ 3.87691617e-10 -1.90736231e-09 5.01920980e-09] [-1.84567003e-09 6.17930367e-10 5.01920980e-09] [-1.45797841e-09 -1.28943195e-09 5.01920980e-09] [-3.87691617e-10 1.90736231e-09 5.01920980e-09] [ 1.84567003e-09 -6.17930367e-10 5.01920980e-09]] stress = [ 2.75452090e-11 2.75452090e-11 -5.52867344e-11 1.71342694e-37 2.96774252e-37 -1.49615181e-27] energy per atom = -4.603489622530836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0