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_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_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 15:45:19 -312.773010 0.341608 BFGS: 1 15:45:19 -312.817932 0.259645 BFGS: 2 15:45:19 -312.888242 0.243839 BFGS: 3 15:45:19 -312.896608 0.240273 BFGS: 4 15:45:20 -312.912279 0.229225 BFGS: 5 15:45:20 -312.916951 0.224193 BFGS: 6 15:45:20 -312.932319 0.203223 BFGS: 7 15:45:20 -312.949385 0.174710 BFGS: 8 15:45:21 -312.965998 0.150105 BFGS: 9 15:45:21 -312.981382 0.133947 BFGS: 10 15:45:22 -312.993898 0.107924 BFGS: 11 15:45:22 -313.002271 0.078762 BFGS: 12 15:45:23 -313.010208 0.090801 BFGS: 13 15:45:24 -313.019131 0.088849 BFGS: 14 15:45:24 -313.026171 0.110368 BFGS: 15 15:45:24 -313.030850 0.081814 BFGS: 16 15:45:25 -313.032945 0.040637 BFGS: 17 15:45:26 -313.033726 0.029722 BFGS: 18 15:45:26 -313.034120 0.026696 BFGS: 19 15:45:27 -313.034471 0.027564 BFGS: 20 15:45:27 -313.034760 0.027875 BFGS: 21 15:45:28 -313.034918 0.027561 BFGS: 22 15:45:29 -313.034983 0.027094 BFGS: 23 15:45:29 -313.035025 0.026692 BFGS: 24 15:45:30 -313.035076 0.026221 BFGS: 25 15:45:31 -313.035150 0.025557 BFGS: 26 15:45:32 -313.035275 0.024391 BFGS: 27 15:45:33 -313.035498 0.028468 BFGS: 28 15:45:34 -313.035868 0.036086 BFGS: 29 15:45:36 -313.036337 0.034870 BFGS: 30 15:45:36 -313.036729 0.022674 BFGS: 31 15:45:37 -313.036958 0.016418 BFGS: 32 15:45:38 -313.037102 0.016885 BFGS: 33 15:45:38 -313.037214 0.012090 BFGS: 34 15:45:39 -313.037277 0.004817 BFGS: 35 15:45:40 -313.037292 0.001466 BFGS: 36 15:45:40 -313.037293 0.000849 BFGS: 37 15:45:41 -313.037293 0.000409 BFGS: 38 15:45:41 -313.037293 0.000132 BFGS: 39 15:45:41 -313.037293 0.000040 BFGS: 40 15:45:42 -313.037293 0.000017 BFGS: 41 15:45:43 -313.037293 0.000009 BFGS: 42 15:45:44 -313.037293 0.000002 BFGS: 43 15:45:44 -313.037293 0.000000 BFGS: 44 15:45:45 -313.037293 0.000000 BFGS: 45 15:45:46 -313.037293 0.000000 BFGS: 46 15:45:47 -313.037293 0.000000 BFGS: 47 15:45:48 -313.037293 0.000000 BFGS: 48 15:45:49 -313.037293 0.000000 Minimization converged after 48 steps. Maximum force component: 5.193095822288163e-09 eV/Angstrom Maximum stress component: 5.528754691766706e-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 = [[3.44645174e-35 0.00000000e+00 3.17410438e-01] [0.00000000e+00 4.38285772e-36 8.17410438e-01] [0.00000000e+00 2.17596584e-35 6.82589562e-01] [1.53529810e-35 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([[10.336699231713233, 4.364958560840661e-18, 3.326260090539109e-39], [-5.1683496158566165, 8.951844125942744, -9.750650266261644e-39], [-1.7797301389634916e-36, -5.740320648190654e-36, 16.987150629380622]]) forces = [[ 9.55572412e-31 -7.72379985e-31 -2.15813719e-09] [-6.15813332e-31 4.78139991e-31 -2.15813719e-09] [-8.06927814e-31 2.20679996e-31 2.15813719e-09] [ 1.21039172e-30 -3.31019993e-31 2.15813719e-09] [ 8.46743331e-31 -6.94222486e-31 5.19309582e-09] [-5.41491033e-31 3.49409993e-31 5.19309582e-09] [-6.58283217e-31 1.10339998e-31 -5.19309582e-09] [ 1.10421701e-30 -1.47119997e-31 -5.19309582e-09] [-3.60445228e-25 4.59313881e-09 9.77119720e-31] [-3.97777489e-09 -2.29656940e-09 -2.79177063e-31] [ 3.97777489e-09 -2.29656940e-09 4.18765594e-31] [ 8.94840053e-25 -4.59313881e-09 5.58354126e-31] [ 3.97777489e-09 2.29656940e-09 -8.37531189e-31] [-3.97777489e-09 2.29656940e-09 -5.58354126e-31] [-1.57060488e-25 -3.90193356e-09 -9.77119720e-31] [ 3.37917359e-09 1.95096678e-09 6.97942657e-31] [-3.37917359e-09 1.95096678e-09 -2.09382797e-31] [ 4.24257901e-25 3.90193356e-09 1.11670825e-30] [-3.37917359e-09 -1.95096678e-09 -1.11670825e-30] [ 3.37917359e-09 -1.95096678e-09 2.84998458e-48] [-3.18711799e-25 2.32192100e-09 -1.93498411e-09] [-2.01084257e-09 -1.16096050e-09 -1.93498411e-09] [ 2.01084257e-09 -1.16096050e-09 -1.93498411e-09] [-9.48785071e-26 -2.32192100e-09 -1.93498411e-09] [ 2.01084257e-09 1.16096050e-09 -1.93498411e-09] [-2.01084257e-09 1.16096050e-09 -1.93498411e-09] [ 2.01084257e-09 1.16096050e-09 1.93498411e-09] [-9.48785071e-26 -2.32192100e-09 1.93498411e-09] [-2.01084257e-09 1.16096050e-09 1.93498411e-09] [-2.01084257e-09 -1.16096050e-09 1.93498411e-09] [-3.18711799e-25 2.32192100e-09 1.93498411e-09] [ 2.01084257e-09 -1.16096050e-09 1.93498411e-09] [ 1.07829264e-26 6.09014782e-10 -3.56019412e-09] [-5.27422272e-10 -3.04507391e-10 -3.56019412e-09] [ 5.27422272e-10 -3.04507391e-10 -3.56019412e-09] [ 4.31763850e-27 -6.09014782e-10 -3.56019412e-09] [ 5.27422272e-10 3.04507391e-10 -3.56019412e-09] [-5.27422272e-10 3.04507391e-10 -3.56019412e-09] [ 5.27422272e-10 3.04507391e-10 3.56019412e-09] [-1.07829264e-26 -6.09014782e-10 3.56019412e-09] [-5.27422272e-10 3.04507391e-10 3.56019412e-09] [-5.27422272e-10 -3.04507391e-10 3.56019412e-09] [-4.31763850e-27 6.09014782e-10 3.56019412e-09] [ 5.27422272e-10 -3.04507391e-10 3.56019412e-09] [-3.87629741e-10 -1.90738726e-09 5.01939828e-09] [ 1.84566069e-09 6.17996425e-10 5.01939828e-09] [-1.45803095e-09 1.28939083e-09 5.01939828e-09] [ 3.87629741e-10 1.90738726e-09 5.01939828e-09] [-1.84566069e-09 -6.17996425e-10 5.01939828e-09] [ 1.45803095e-09 -1.28939083e-09 5.01939828e-09] [-1.45803095e-09 -1.28939083e-09 -5.01939828e-09] [-3.87629741e-10 1.90738726e-09 -5.01939828e-09] [ 1.84566069e-09 -6.17996425e-10 -5.01939828e-09] [ 1.45803095e-09 1.28939083e-09 -5.01939828e-09] [ 3.87629741e-10 -1.90738726e-09 -5.01939828e-09] [-1.84566069e-09 6.17996425e-10 -5.01939828e-09] [ 3.87629741e-10 1.90738726e-09 -5.01939828e-09] [-1.84566069e-09 -6.17996425e-10 -5.01939828e-09] [ 1.45803095e-09 -1.28939083e-09 -5.01939828e-09] [-3.87629741e-10 -1.90738726e-09 -5.01939828e-09] [ 1.84566069e-09 6.17996425e-10 -5.01939828e-09] [-1.45803095e-09 1.28939083e-09 -5.01939828e-09] [ 1.45803095e-09 1.28939083e-09 5.01939828e-09] [ 3.87629741e-10 -1.90738726e-09 5.01939828e-09] [-1.84566069e-09 6.17996425e-10 5.01939828e-09] [-1.45803095e-09 -1.28939083e-09 5.01939828e-09] [-3.87629741e-10 1.90738726e-09 5.01939828e-09] [ 1.84566069e-09 -6.17996425e-10 5.01939828e-09]] stress = [ 2.75461371e-11 2.75461371e-11 -5.52875469e-11 -1.35094031e-35 -2.33989725e-35 7.69792219e-27] energy per atom = -4.603489608170088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0