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: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_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 16:29:52 -311.183084 0.353895 BFGS: 1 16:29:52 -311.213544 0.353356 BFGS: 2 16:29:53 -311.248488 0.347816 BFGS: 3 16:29:53 -311.257804 0.343130 BFGS: 4 16:29:53 -311.298595 0.316257 BFGS: 5 16:29:53 -311.330905 0.287989 BFGS: 6 16:29:53 -311.360944 0.331562 BFGS: 7 16:29:53 -311.389572 0.316460 BFGS: 8 16:29:54 -311.416372 0.263703 BFGS: 9 16:29:54 -311.441164 0.195619 BFGS: 10 16:29:54 -311.464246 0.172663 BFGS: 11 16:29:54 -311.486137 0.138337 BFGS: 12 16:29:54 -311.507299 0.151946 BFGS: 13 16:29:54 -311.527955 0.155207 BFGS: 14 16:29:54 -311.548002 0.146581 BFGS: 15 16:29:54 -311.566913 0.154566 BFGS: 16 16:29:54 -311.583411 0.152045 BFGS: 17 16:29:54 -311.591989 0.104915 BFGS: 18 16:29:55 -311.595395 0.047968 BFGS: 19 16:29:55 -311.596952 0.026889 BFGS: 20 16:29:55 -311.597258 0.016887 BFGS: 21 16:29:55 -311.597464 0.013212 BFGS: 22 16:29:55 -311.597585 0.013100 BFGS: 23 16:29:55 -311.597634 0.009008 BFGS: 24 16:29:55 -311.597649 0.004603 BFGS: 25 16:29:55 -311.597653 0.002998 BFGS: 26 16:29:55 -311.597655 0.002619 BFGS: 27 16:29:55 -311.597655 0.002441 BFGS: 28 16:29:56 -311.597655 0.002324 BFGS: 29 16:29:56 -311.597656 0.002157 BFGS: 30 16:29:56 -311.597657 0.001933 BFGS: 31 16:29:56 -311.597660 0.001620 BFGS: 32 16:29:56 -311.597663 0.001555 BFGS: 33 16:29:56 -311.597667 0.001804 BFGS: 34 16:29:57 -311.597670 0.001666 BFGS: 35 16:29:57 -311.597671 0.001106 BFGS: 36 16:29:57 -311.597672 0.000925 BFGS: 37 16:29:57 -311.597673 0.000696 BFGS: 38 16:29:57 -311.597673 0.000409 BFGS: 39 16:29:57 -311.597673 0.000175 BFGS: 40 16:29:57 -311.597673 0.000083 BFGS: 41 16:29:57 -311.597673 0.000065 BFGS: 42 16:29:57 -311.597673 0.000035 BFGS: 43 16:29:57 -311.597673 0.000021 BFGS: 44 16:29:58 -311.597673 0.000007 BFGS: 45 16:29:58 -311.597673 0.000001 BFGS: 46 16:29:58 -311.597673 0.000000 BFGS: 47 16:29:58 -311.597673 0.000000 BFGS: 48 16:29:58 -311.597673 0.000000 BFGS: 49 16:29:58 -311.597673 0.000000 BFGS: 50 16:29:58 -311.597673 0.000000 Minimization converged after 50 steps. Maximum force component: 9.233431000059645e-09 eV/Angstrom Maximum stress component: 5.326556199841109e-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 1.21478734e-35 3.18201127e-01] [2.25313803e-35 0.00000000e+00 8.18201127e-01] [6.02506746e-35 1.60170813e-35 6.81798873e-01] [5.72811608e-35 1.13639117e-35 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([[10.30944984225816, 3.3116503369598965e-18, 6.694414899884474e-38], [-5.15472492112908, 8.92824546243704, 9.589294572399804e-38], [1.2272360921998491e-36, 4.3300871515094224e-36, 16.871301907150634]]) forces = [[ 1.69431707e-31 2.93464325e-31 4.93708069e-09] [-6.35368901e-32 1.10049122e-31 4.93708069e-09] [ 2.11789634e-31 -3.66830406e-31 -4.93708069e-09] [-8.47158535e-32 1.46732162e-31 -4.93708069e-09] [ 4.80725621e-46 -2.93464325e-31 6.63769067e-09] [ 1.69431707e-31 -2.93464325e-31 6.63769067e-09] [-5.08295121e-31 2.93464325e-31 -6.63769067e-09] [-1.10130610e-30 1.46732162e-31 -6.63769067e-09] [-5.61081982e-26 -3.35871474e-09 -2.77273135e-31] [ 2.90873229e-09 1.67935737e-09 2.77273135e-31] [-2.90873229e-09 1.67935737e-09 -1.38636568e-31] [-6.23975140e-25 3.35871474e-09 -2.77273135e-31] [-2.90873229e-09 -1.67935737e-09 -4.32206783e-47] [ 2.90873229e-09 -1.67935737e-09 -2.77273135e-31] [-1.39664225e-24 9.23343100e-09 -4.26740685e-31] [-7.99638581e-09 -4.61671550e-09 1.97665419e-31] [ 7.99638581e-09 -4.61671550e-09 -3.46591419e-32] [ 2.22382287e-24 -9.23343100e-09 -1.33786979e-46] [ 7.99638581e-09 4.61671550e-09 1.18817816e-46] [-7.99638581e-09 4.61671550e-09 1.49691627e-47] [ 2.53949170e-29 -2.42726416e-12 -2.02589902e-09] [ 2.10207242e-12 1.21363208e-12 -2.02589902e-09] [-2.10207242e-12 1.21363208e-12 -2.02589902e-09] [-2.53949170e-29 2.42726416e-12 -2.02589902e-09] [-2.10207242e-12 -1.21363208e-12 -2.02589902e-09] [ 2.10207242e-12 -1.21363208e-12 -2.02589902e-09] [-2.10207242e-12 -1.21363208e-12 2.02589902e-09] [-2.53949170e-29 2.42726416e-12 2.02589902e-09] [ 2.10207242e-12 -1.21363208e-12 2.02589902e-09] [ 2.10207242e-12 1.21363208e-12 2.02589902e-09] [ 2.53949170e-29 -2.42726416e-12 2.02589902e-09] [-2.10207242e-12 1.21363208e-12 2.02589902e-09] [ 9.56348210e-27 -1.31007497e-09 3.90822622e-09] [ 1.13455820e-09 6.55037484e-10 3.90822622e-09] [-1.13455820e-09 6.55037484e-10 3.90822622e-09] [-1.42809998e-25 1.31007497e-09 3.90822622e-09] [-1.13455820e-09 -6.55037484e-10 3.90822622e-09] [ 1.13455820e-09 -6.55037484e-10 3.90822622e-09] [-1.13455820e-09 -6.55037484e-10 -3.90822622e-09] [-9.56348210e-27 1.31007497e-09 -3.90822622e-09] [ 1.13455820e-09 -6.55037484e-10 -3.90822622e-09] [ 1.13455820e-09 6.55037484e-10 -3.90822622e-09] [ 1.42809998e-25 -1.31007497e-09 -3.90822622e-09] [-1.13455820e-09 6.55037484e-10 -3.90822622e-09] [ 2.02340122e-09 -1.41348520e-09 -8.52689441e-10] [ 2.12413478e-10 2.45905946e-09 -8.52689441e-10] [-2.23581470e-09 -1.04557426e-09 -8.52689441e-10] [-2.02340122e-09 1.41348520e-09 -8.52689441e-10] [-2.12413478e-10 -2.45905946e-09 -8.52689441e-10] [ 2.23581470e-09 1.04557426e-09 -8.52689441e-10] [-2.23581470e-09 1.04557426e-09 8.52689441e-10] [ 2.02340122e-09 1.41348520e-09 8.52689441e-10] [ 2.12413478e-10 -2.45905946e-09 8.52689441e-10] [ 2.23581470e-09 -1.04557426e-09 8.52689441e-10] [-2.02340122e-09 -1.41348520e-09 8.52689441e-10] [-2.12413478e-10 2.45905946e-09 8.52689441e-10] [-2.02340122e-09 1.41348520e-09 8.52689441e-10] [-2.12413478e-10 -2.45905946e-09 8.52689441e-10] [ 2.23581470e-09 1.04557426e-09 8.52689441e-10] [ 2.02340122e-09 -1.41348520e-09 8.52689441e-10] [ 2.12413478e-10 2.45905946e-09 8.52689441e-10] [-2.23581470e-09 -1.04557426e-09 8.52689441e-10] [ 2.23581470e-09 -1.04557426e-09 -8.52689441e-10] [-2.02340122e-09 -1.41348520e-09 -8.52689441e-10] [-2.12413478e-10 2.45905946e-09 -8.52689441e-10] [-2.23581470e-09 1.04557426e-09 -8.52689441e-10] [ 2.02340122e-09 1.41348520e-09 -8.52689441e-10] [ 2.12413478e-10 -2.45905946e-09 -8.52689441e-10]] stress = [-1.80287722e-11 -1.80287722e-11 5.32655620e-11 2.18209911e-34 -3.77950653e-34 -7.40414618e-27] energy per atom = -4.582318723672552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0