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_CuiGaoCui_2012_LiSi__MO_557492625287_001 ==== 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 11:31:15 -311.183084 0.353895 BFGS: 1 11:31:16 -311.213544 0.353357 BFGS: 2 11:31:16 -311.248488 0.347816 BFGS: 3 11:31:17 -311.257804 0.343130 BFGS: 4 11:31:17 -311.298595 0.316257 BFGS: 5 11:31:17 -311.330905 0.287989 BFGS: 6 11:31:18 -311.360944 0.331562 BFGS: 7 11:31:18 -311.389572 0.316460 BFGS: 8 11:31:19 -311.416372 0.263703 BFGS: 9 11:31:19 -311.441164 0.195619 BFGS: 10 11:31:20 -311.464246 0.172663 BFGS: 11 11:31:20 -311.486137 0.138337 BFGS: 12 11:31:20 -311.507299 0.151946 BFGS: 13 11:31:21 -311.527955 0.155207 BFGS: 14 11:31:22 -311.548002 0.146581 BFGS: 15 11:31:22 -311.566913 0.154566 BFGS: 16 11:31:22 -311.583411 0.152045 BFGS: 17 11:31:23 -311.591989 0.104915 BFGS: 18 11:31:23 -311.595395 0.047968 BFGS: 19 11:31:24 -311.596952 0.026889 BFGS: 20 11:31:24 -311.597258 0.016887 BFGS: 21 11:31:25 -311.597464 0.013212 BFGS: 22 11:31:25 -311.597585 0.013100 BFGS: 23 11:31:26 -311.597634 0.009008 BFGS: 24 11:31:26 -311.597649 0.004603 BFGS: 25 11:31:27 -311.597653 0.002998 BFGS: 26 11:31:27 -311.597655 0.002619 BFGS: 27 11:31:27 -311.597655 0.002441 BFGS: 28 11:31:28 -311.597655 0.002324 BFGS: 29 11:31:28 -311.597656 0.002157 BFGS: 30 11:31:29 -311.597657 0.001933 BFGS: 31 11:31:30 -311.597660 0.001620 BFGS: 32 11:31:30 -311.597663 0.001555 BFGS: 33 11:31:30 -311.597667 0.001804 BFGS: 34 11:31:31 -311.597670 0.001666 BFGS: 35 11:31:31 -311.597671 0.001106 BFGS: 36 11:31:32 -311.597672 0.000925 BFGS: 37 11:31:32 -311.597673 0.000696 BFGS: 38 11:31:33 -311.597673 0.000409 BFGS: 39 11:31:33 -311.597673 0.000175 BFGS: 40 11:31:34 -311.597673 0.000083 BFGS: 41 11:31:34 -311.597673 0.000065 BFGS: 42 11:31:35 -311.597673 0.000035 BFGS: 43 11:31:35 -311.597673 0.000021 BFGS: 44 11:31:36 -311.597673 0.000007 BFGS: 45 11:31:37 -311.597673 0.000001 BFGS: 46 11:31:37 -311.597673 0.000000 BFGS: 47 11:31:38 -311.597673 0.000000 BFGS: 48 11:31:38 -311.597673 0.000000 BFGS: 49 11:31:39 -311.597673 0.000000 BFGS: 50 11:31:39 -311.597673 0.000000 Minimization converged after 50 steps. Maximum force component: 9.233424117702992e-09 eV/Angstrom Maximum stress component: 5.3266625684139433e-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 = [[7.93826689e-35 6.84208258e-35 3.18201127e-01] [4.02781408e-35 1.86786270e-35 8.18201127e-01] [0.00000000e+00 0.00000000e+00 6.81798873e-01] [0.00000000e+00 0.00000000e+00 1.81798873e-01] [3.33333333e-01 6.66666667e-01 3.19547789e-01] [6.66666667e-01 3.33333333e-01 8.19547789e-01] [6.66666667e-01 3.33333333e-01 6.80452211e-01] [3.33333333e-01 6.66666667e-01 1.80452211e-01] [5.34768033e-01 6.95360650e-02 2.50000000e-01] [9.30463935e-01 4.65231967e-01 2.50000000e-01] [5.34768033e-01 4.65231967e-01 2.50000000e-01] [4.65231967e-01 9.30463935e-01 7.50000000e-01] [6.95360650e-02 5.34768033e-01 7.50000000e-01] [4.65231967e-01 5.34768033e-01 7.50000000e-01] [7.96726071e-01 5.93452141e-01 2.50000000e-01] [4.06547859e-01 2.03273929e-01 2.50000000e-01] [7.96726071e-01 2.03273929e-01 2.50000000e-01] [2.03273929e-01 4.06547859e-01 7.50000000e-01] [5.93452141e-01 7.96726071e-01 7.50000000e-01] [2.03273929e-01 7.96726071e-01 7.50000000e-01] [5.41863047e-01 8.37260944e-02 6.34461875e-01] [9.16273906e-01 4.58136953e-01 6.34461875e-01] [5.41863047e-01 4.58136953e-01 6.34461875e-01] [4.58136953e-01 9.16273906e-01 1.34461875e-01] [8.37260944e-02 5.41863047e-01 1.34461875e-01] [4.58136953e-01 5.41863047e-01 1.34461875e-01] [8.37260944e-02 5.41863047e-01 3.65538125e-01] [4.58136953e-01 9.16273906e-01 3.65538125e-01] [4.58136953e-01 5.41863047e-01 3.65538125e-01] [9.16273906e-01 4.58136953e-01 8.65538125e-01] [5.41863047e-01 8.37260944e-02 8.65538125e-01] [5.41863047e-01 4.58136953e-01 8.65538125e-01] [8.76621256e-01 7.53242512e-01 1.39203030e-01] [2.46757488e-01 1.23378744e-01 1.39203030e-01] [8.76621256e-01 1.23378744e-01 1.39203030e-01] [1.23378744e-01 2.46757488e-01 6.39203030e-01] [7.53242512e-01 8.76621256e-01 6.39203030e-01] [1.23378744e-01 8.76621256e-01 6.39203030e-01] [7.53242512e-01 8.76621256e-01 8.60796970e-01] [1.23378744e-01 2.46757488e-01 8.60796970e-01] [1.23378744e-01 8.76621256e-01 8.60796970e-01] [2.46757488e-01 1.23378744e-01 3.60796970e-01] [8.76621256e-01 7.53242512e-01 3.60796970e-01] [8.76621256e-01 1.23378744e-01 3.60796970e-01] [2.80888129e-01 9.50122936e-01 6.42761035e-02] [4.98770644e-02 3.30765194e-01 6.42761035e-02] [6.69234806e-01 7.19111871e-01 6.42761035e-02] [7.19111871e-01 4.98770644e-02 5.64276104e-01] [9.50122936e-01 6.69234806e-01 5.64276104e-01] [3.30765194e-01 2.80888129e-01 5.64276104e-01] [9.50122936e-01 2.80888129e-01 9.35723896e-01] [3.30765194e-01 4.98770644e-02 9.35723896e-01] [7.19111871e-01 6.69234806e-01 9.35723896e-01] [4.98770644e-02 7.19111871e-01 4.35723896e-01] [6.69234806e-01 9.50122936e-01 4.35723896e-01] [2.80888129e-01 3.30765194e-01 4.35723896e-01] [7.19111871e-01 4.98770644e-02 9.35723896e-01] [9.50122936e-01 6.69234806e-01 9.35723896e-01] [3.30765194e-01 2.80888129e-01 9.35723896e-01] [2.80888129e-01 9.50122936e-01 4.35723896e-01] [4.98770644e-02 3.30765194e-01 4.35723896e-01] [6.69234806e-01 7.19111871e-01 4.35723896e-01] [4.98770644e-02 7.19111871e-01 6.42761035e-02] [6.69234806e-01 9.50122936e-01 6.42761035e-02] [2.80888129e-01 3.30765194e-01 6.42761035e-02] [9.50122936e-01 2.80888129e-01 5.64276104e-01] [3.30765194e-01 4.98770644e-02 5.64276104e-01] [7.19111871e-01 6.69234806e-01 5.64276104e-01]] cellpar = Cell([[10.309449842258166, 4.658744180684907e-19, 2.852116648770694e-37], [-5.154724921129083, 8.92824546243704, -6.707549925371028e-38], [-2.0410060976343904e-37, 6.780560398457775e-37, 16.871301907150645]]) forces = [[ 3.38863414e-30 -2.34771460e-30 4.93706216e-09] [-3.89692926e-30 2.05425027e-30 4.93706216e-09] [-2.71090731e-30 2.34771460e-30 -4.93706216e-09] [ 3.55806585e-30 -2.05425027e-30 -4.93706216e-09] [-3.38863414e-31 -2.93464325e-31 6.63772462e-09] [-5.08295121e-31 5.86928650e-31 6.63772462e-09] [-6.77726828e-31 -2.66800155e-46 -6.63772462e-09] [ 5.50653048e-31 2.20098244e-31 -6.63772462e-09] [-2.01097920e-25 -3.35871909e-09 -2.77273135e-31] [ 2.90873605e-09 1.67935954e-09 9.46772785e-47] [-2.90873605e-09 1.67935954e-09 -2.77273135e-31] [-6.53951121e-26 3.35871909e-09 2.77273135e-31] [-2.90873605e-09 -1.67935954e-09 -9.46772785e-47] [ 2.90873605e-09 -1.67935954e-09 2.77273135e-31] [ 7.58844063e-25 9.23342412e-09 7.81120549e-47] [-7.99637985e-09 -4.61671206e-09 8.31819406e-31] [ 7.99637985e-09 -4.61671206e-09 2.77273135e-31] [ 1.13430868e-24 -9.23342412e-09 -7.81120549e-47] [ 7.99637985e-09 4.61671206e-09 2.60276446e-46] [-7.99637985e-09 4.61671206e-09 -1.82164391e-46] [-7.28241771e-29 -2.41996379e-12 -2.02587532e-09] [ 2.09575012e-12 1.20998190e-12 -2.02587532e-09] [-2.09575012e-12 1.20998190e-12 -2.02587532e-09] [ 3.33071279e-28 2.41996379e-12 -2.02587532e-09] [-2.09575012e-12 -1.20998190e-12 -2.02587532e-09] [ 2.09575012e-12 -1.20998190e-12 -2.02587532e-09] [-2.09575012e-12 -1.20998190e-12 2.02587532e-09] [ 7.28241771e-29 2.41996379e-12 2.02587532e-09] [ 2.09575012e-12 -1.20998190e-12 2.02587532e-09] [ 2.09575012e-12 1.20998190e-12 2.02587532e-09] [-3.33071279e-28 -2.41996379e-12 2.02587532e-09] [-2.09575012e-12 1.20998190e-12 2.02587532e-09] [ 2.75509970e-25 -1.31007129e-09 3.90820587e-09] [ 1.13455502e-09 6.55035643e-10 3.90820587e-09] [-1.13455502e-09 6.55035643e-10 3.90820587e-09] [-2.75509970e-25 1.31007129e-09 3.90820587e-09] [-1.13455502e-09 -6.55035643e-10 3.90820587e-09] [ 1.13455502e-09 -6.55035643e-10 3.90820587e-09] [-1.13455502e-09 -6.55035643e-10 -3.90820587e-09] [-1.42263453e-25 1.31007129e-09 -3.90820587e-09] [ 1.13455502e-09 -6.55035643e-10 -3.90820587e-09] [ 1.13455502e-09 6.55035643e-10 -3.90820587e-09] [ 2.75509970e-25 -1.31007129e-09 -3.90820587e-09] [-1.13455502e-09 6.55035643e-10 -3.90820587e-09] [ 2.02339640e-09 -1.41344584e-09 -8.52753384e-10] [ 2.12381801e-10 2.45903561e-09 -8.52753384e-10] [-2.23577821e-09 -1.04558977e-09 -8.52753384e-10] [-2.02339640e-09 1.41344584e-09 -8.52753384e-10] [-2.12381801e-10 -2.45903561e-09 -8.52753384e-10] [ 2.23577821e-09 1.04558977e-09 -8.52753384e-10] [-2.23577821e-09 1.04558977e-09 8.52753384e-10] [ 2.02339640e-09 1.41344584e-09 8.52753384e-10] [ 2.12381801e-10 -2.45903561e-09 8.52753384e-10] [ 2.23577821e-09 -1.04558977e-09 8.52753384e-10] [-2.02339640e-09 -1.41344584e-09 8.52753384e-10] [-2.12381801e-10 2.45903561e-09 8.52753384e-10] [-2.02339640e-09 1.41344584e-09 8.52753384e-10] [-2.12381801e-10 -2.45903561e-09 8.52753384e-10] [ 2.23577821e-09 1.04558977e-09 8.52753384e-10] [ 2.02339640e-09 -1.41344584e-09 8.52753384e-10] [ 2.12381801e-10 2.45903561e-09 8.52753384e-10] [-2.23577821e-09 -1.04558977e-09 8.52753384e-10] [ 2.23577821e-09 -1.04558977e-09 -8.52753384e-10] [-2.02339640e-09 -1.41344584e-09 -8.52753384e-10] [-2.12381801e-10 2.45903561e-09 -8.52753384e-10] [-2.23577821e-09 1.04558977e-09 -8.52753384e-10] [ 2.02339640e-09 1.41344584e-09 -8.52753384e-10] [ 2.12381801e-10 -2.45903561e-09 -8.52753384e-10]] stress = [-1.80289441e-11 -1.80289441e-11 5.32666257e-11 1.09104956e-34 -5.66925980e-34 1.04722185e-27] energy per atom = -4.582318723672554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0