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 14:44:58 -311.183084 0.353895 BFGS: 1 14:44:58 -311.213544 0.353356 BFGS: 2 14:44:58 -311.248488 0.347816 BFGS: 3 14:44:58 -311.257804 0.343130 BFGS: 4 14:44:58 -311.298595 0.316257 BFGS: 5 14:44:58 -311.330905 0.287989 BFGS: 6 14:44:58 -311.360944 0.331562 BFGS: 7 14:44:58 -311.389572 0.316460 BFGS: 8 14:44:58 -311.416372 0.263703 BFGS: 9 14:44:58 -311.441164 0.195619 BFGS: 10 14:44:59 -311.464246 0.172663 BFGS: 11 14:44:59 -311.486137 0.138337 BFGS: 12 14:44:59 -311.507299 0.151946 BFGS: 13 14:44:59 -311.527955 0.155207 BFGS: 14 14:44:59 -311.548002 0.146581 BFGS: 15 14:44:59 -311.566913 0.154566 BFGS: 16 14:44:59 -311.583411 0.152045 BFGS: 17 14:44:59 -311.591989 0.104915 BFGS: 18 14:45:00 -311.595395 0.047968 BFGS: 19 14:45:00 -311.596952 0.026889 BFGS: 20 14:45:00 -311.597258 0.016887 BFGS: 21 14:45:00 -311.597464 0.013212 BFGS: 22 14:45:00 -311.597585 0.013100 BFGS: 23 14:45:00 -311.597634 0.009008 BFGS: 24 14:45:01 -311.597649 0.004603 BFGS: 25 14:45:01 -311.597653 0.002998 BFGS: 26 14:45:01 -311.597655 0.002619 BFGS: 27 14:45:01 -311.597655 0.002441 BFGS: 28 14:45:01 -311.597655 0.002324 BFGS: 29 14:45:01 -311.597656 0.002157 BFGS: 30 14:45:01 -311.597657 0.001933 BFGS: 31 14:45:01 -311.597660 0.001620 BFGS: 32 14:45:01 -311.597663 0.001555 BFGS: 33 14:45:01 -311.597667 0.001804 BFGS: 34 14:45:01 -311.597670 0.001666 BFGS: 35 14:45:02 -311.597671 0.001106 BFGS: 36 14:45:02 -311.597672 0.000925 BFGS: 37 14:45:02 -311.597673 0.000696 BFGS: 38 14:45:02 -311.597673 0.000409 BFGS: 39 14:45:02 -311.597673 0.000175 BFGS: 40 14:45:02 -311.597673 0.000083 BFGS: 41 14:45:02 -311.597673 0.000065 BFGS: 42 14:45:02 -311.597673 0.000035 BFGS: 43 14:45:02 -311.597673 0.000021 BFGS: 44 14:45:02 -311.597673 0.000007 BFGS: 45 14:45:03 -311.597673 0.000001 BFGS: 46 14:45:03 -311.597673 0.000000 BFGS: 47 14:45:03 -311.597673 0.000000 BFGS: 48 14:45:04 -311.597673 0.000000 BFGS: 49 14:45:04 -311.597673 0.000000 BFGS: 50 14:45:04 -311.597673 0.000000 Minimization converged after 50 steps. Maximum force component: 9.233433594698403e-09 eV/Angstrom Maximum stress component: 5.326529282945589e-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 0.00000000e+00 3.18201127e-01] [1.40771755e-35 0.00000000e+00 8.18201127e-01] [3.33772036e-35 1.17195801e-35 6.81798873e-01] [0.00000000e+00 9.46345536e-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([[10.309449842258156, 3.3832653650267406e-18, 4.938525431139995e-39], [-5.154724921129078, 8.928245462437035, -1.6294350337128797e-37], [-3.3859822950004962e-37, 6.401661932927006e-37, 16.871301907150634]]) forces = [[ 1.18602195e-30 -1.46732162e-30 4.93704644e-09] [-1.69431707e-30 1.76078595e-30 4.93704644e-09] [-1.52488536e-30 2.93464325e-31 -4.93704644e-09] [ 1.35545366e-30 -5.86928650e-31 -4.93704644e-09] [ 1.69431707e-31 2.51917997e-46 6.63772398e-09] [ 1.69431707e-31 2.93464325e-31 6.63772398e-09] [-8.47158535e-32 -4.40196487e-31 -6.63772398e-09] [ 1.33215658e-46 -2.51862394e-46 -6.63772398e-09] [ 7.72021871e-25 -3.35869369e-09 1.38636568e-31] [ 2.90871406e-09 1.67934685e-09 -1.38636568e-31] [-2.90871406e-09 1.67934685e-09 -3.15775543e-47] [-5.05528838e-25 3.35869369e-09 -1.38636568e-31] [-2.90871406e-09 -1.67934685e-09 6.93182838e-32] [ 2.90871406e-09 -1.67934685e-09 -1.73295710e-32] [ 1.72828063e-25 9.23343359e-09 -1.65959622e-46] [-7.99638806e-09 -4.61671680e-09 -3.46591419e-32] [ 7.99638806e-09 -4.61671680e-09 8.68103129e-47] [-1.72828063e-25 -9.23343359e-09 -8.66478548e-33] [ 7.99638806e-09 4.61671680e-09 -8.66478548e-33] [-7.99638806e-09 4.61671680e-09 -2.16619637e-32] [ 2.72947551e-28 -2.40585247e-12 -2.02589609e-09] [ 2.08352936e-12 1.20292624e-12 -2.02589609e-09] [-2.08352936e-12 1.20292624e-12 -2.02589609e-09] [-3.31246261e-28 2.40585247e-12 -2.02589609e-09] [-2.08352936e-12 -1.20292624e-12 -2.02589609e-09] [ 2.08352936e-12 -1.20292624e-12 -2.02589609e-09] [-2.08352936e-12 -1.20292624e-12 2.02589609e-09] [-7.09991588e-29 2.40585247e-12 2.02589609e-09] [ 2.08352936e-12 -1.20292624e-12 2.02589609e-09] [ 2.08352936e-12 1.20292624e-12 2.02589609e-09] [-1.89247943e-28 -2.40585247e-12 2.02589609e-09] [-2.08352936e-12 1.20292624e-12 2.02589609e-09] [ 1.27135046e-25 -1.31009933e-09 3.90823601e-09] [ 1.13457930e-09 6.55049667e-10 3.90823601e-09] [-1.13457930e-09 6.55049667e-10 3.90823601e-09] [ 1.09509047e-25 1.31009933e-09 3.90823601e-09] [-1.13457930e-09 -6.55049667e-10 3.90823601e-09] [ 1.13457930e-09 -6.55049667e-10 3.90823601e-09] [-1.13457930e-09 -6.55049667e-10 -3.90823601e-09] [-2.37374695e-26 1.31009933e-09 -3.90823601e-09] [ 1.13457930e-09 -6.55049667e-10 -3.90823601e-09] [ 1.13457930e-09 6.55049667e-10 -3.90823601e-09] [-1.83057684e-25 -1.31009933e-09 -3.90823601e-09] [-1.13457930e-09 6.55049667e-10 -3.90823601e-09] [ 2.02341189e-09 -1.41349609e-09 -8.52726459e-10] [ 2.12417573e-10 2.45907414e-09 -8.52726459e-10] [-2.23582946e-09 -1.04557806e-09 -8.52726459e-10] [-2.02341189e-09 1.41349609e-09 -8.52726459e-10] [-2.12417573e-10 -2.45907414e-09 -8.52726459e-10] [ 2.23582946e-09 1.04557806e-09 -8.52726459e-10] [-2.23582946e-09 1.04557806e-09 8.52726459e-10] [ 2.02341189e-09 1.41349609e-09 8.52726459e-10] [ 2.12417573e-10 -2.45907414e-09 8.52726459e-10] [ 2.23582946e-09 -1.04557806e-09 8.52726459e-10] [-2.02341189e-09 -1.41349609e-09 8.52726459e-10] [-2.12417573e-10 2.45907414e-09 8.52726459e-10] [-2.02341189e-09 1.41349609e-09 8.52726459e-10] [-2.12417573e-10 -2.45907414e-09 8.52726459e-10] [ 2.23582946e-09 1.04557806e-09 8.52726459e-10] [ 2.02341189e-09 -1.41349609e-09 8.52726459e-10] [ 2.12417573e-10 2.45907414e-09 8.52726459e-10] [-2.23582946e-09 -1.04557806e-09 8.52726459e-10] [ 2.23582946e-09 -1.04557806e-09 -8.52726459e-10] [-2.02341189e-09 -1.41349609e-09 -8.52726459e-10] [-2.12417573e-10 2.45907414e-09 -8.52726459e-10] [-2.23582946e-09 1.04557806e-09 -8.52726459e-10] [ 2.02341189e-09 1.41349609e-09 -8.52726459e-10] [ 2.12417573e-10 -2.45907414e-09 -8.52726459e-10]] stress = [-1.80297165e-11 -1.80297165e-11 5.32652928e-11 2.74159250e-47 3.77950653e-34 -2.51469675e-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