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 15:36:56 -312.773011 0.3416 BFGS: 1 15:36:57 -312.817933 0.2596 BFGS: 2 15:36:57 -312.888243 0.2438 BFGS: 3 15:36:57 -312.896609 0.2403 BFGS: 4 15:36:57 -312.912280 0.2292 BFGS: 5 15:36:57 -312.916952 0.2242 BFGS: 6 15:36:57 -312.932320 0.2032 BFGS: 7 15:36:57 -312.949386 0.1747 BFGS: 8 15:36:57 -312.965999 0.1501 BFGS: 9 15:36:57 -312.981383 0.1339 BFGS: 10 15:36:57 -312.993899 0.1079 BFGS: 11 15:36:57 -313.002272 0.0788 BFGS: 12 15:36:57 -313.010209 0.0908 BFGS: 13 15:36:57 -313.019132 0.0888 BFGS: 14 15:36:57 -313.026172 0.1104 BFGS: 15 15:36:57 -313.030851 0.0818 BFGS: 16 15:36:57 -313.032947 0.0406 BFGS: 17 15:36:57 -313.033727 0.0297 BFGS: 18 15:36:57 -313.034121 0.0267 BFGS: 19 15:36:57 -313.034472 0.0276 BFGS: 20 15:36:57 -313.034761 0.0279 BFGS: 21 15:36:57 -313.034919 0.0276 BFGS: 22 15:36:57 -313.034984 0.0271 BFGS: 23 15:36:57 -313.035026 0.0267 BFGS: 24 15:36:57 -313.035077 0.0262 BFGS: 25 15:36:57 -313.035151 0.0256 BFGS: 26 15:36:57 -313.035276 0.0244 BFGS: 27 15:36:57 -313.035499 0.0285 BFGS: 28 15:36:57 -313.035869 0.0361 BFGS: 29 15:36:57 -313.036338 0.0349 BFGS: 30 15:36:58 -313.036730 0.0227 BFGS: 31 15:36:58 -313.036959 0.0164 BFGS: 32 15:36:58 -313.037103 0.0169 BFGS: 33 15:36:58 -313.037215 0.0121 BFGS: 34 15:36:58 -313.037278 0.0048 BFGS: 35 15:36:58 -313.037293 0.0015 BFGS: 36 15:36:58 -313.037294 0.0008 BFGS: 37 15:36:58 -313.037294 0.0004 BFGS: 38 15:36:58 -313.037294 0.0001 BFGS: 39 15:36:58 -313.037294 0.0000 BFGS: 40 15:36:58 -313.037294 0.0000 BFGS: 41 15:36:58 -313.037294 0.0000 BFGS: 42 15:36:58 -313.037294 0.0000 BFGS: 43 15:36:59 -313.037294 0.0000 BFGS: 44 15:36:59 -313.037294 0.0000 BFGS: 45 15:36:59 -313.037294 0.0000 BFGS: 46 15:36:59 -313.037294 0.0000 BFGS: 47 15:36:59 -313.037294 0.0000 BFGS: 48 15:36:59 -313.037294 0.0000 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