element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Ta__SM_907764821792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 17:43:36 -237.035203 0.9879 BFGS: 1 17:43:36 -237.079243 0.9518 BFGS: 2 17:43:36 -237.221491 0.8235 BFGS: 3 17:43:36 -237.342230 0.6938 BFGS: 4 17:43:36 -237.441197 0.5661 BFGS: 5 17:43:36 -237.518411 0.4424 BFGS: 6 17:43:36 -237.573952 0.3149 BFGS: 7 17:43:36 -237.608462 0.1842 BFGS: 8 17:43:36 -237.624049 0.1443 BFGS: 9 17:43:36 -237.627914 0.1169 BFGS: 10 17:43:36 -237.634110 0.0557 BFGS: 11 17:43:36 -237.635329 0.0394 BFGS: 12 17:43:37 -237.635744 0.0250 BFGS: 13 17:43:37 -237.635952 0.0164 BFGS: 14 17:43:37 -237.636152 0.0134 BFGS: 15 17:43:37 -237.636236 0.0118 BFGS: 16 17:43:37 -237.636293 0.0160 BFGS: 17 17:43:37 -237.636355 0.0190 BFGS: 18 17:43:37 -237.636417 0.0190 BFGS: 19 17:43:37 -237.636457 0.0158 BFGS: 20 17:43:37 -237.636484 0.0121 BFGS: 21 17:43:37 -237.636516 0.0098 BFGS: 22 17:43:37 -237.636561 0.0081 BFGS: 23 17:43:37 -237.636605 0.0067 BFGS: 24 17:43:38 -237.636627 0.0040 BFGS: 25 17:43:38 -237.636633 0.0049 BFGS: 26 17:43:38 -237.636637 0.0057 BFGS: 27 17:43:38 -237.636642 0.0060 BFGS: 28 17:43:38 -237.636648 0.0053 BFGS: 29 17:43:38 -237.636654 0.0039 BFGS: 30 17:43:38 -237.636658 0.0030 BFGS: 31 17:43:38 -237.636662 0.0034 BFGS: 32 17:43:38 -237.636666 0.0032 BFGS: 33 17:43:38 -237.636672 0.0043 BFGS: 34 17:43:38 -237.636678 0.0051 BFGS: 35 17:43:38 -237.636684 0.0038 BFGS: 36 17:43:38 -237.636687 0.0015 BFGS: 37 17:43:38 -237.636688 0.0010 BFGS: 38 17:43:38 -237.636688 0.0007 BFGS: 39 17:43:38 -237.636688 0.0004 BFGS: 40 17:43:38 -237.636688 0.0002 BFGS: 41 17:43:38 -237.636688 0.0001 BFGS: 42 17:43:38 -237.636688 0.0000 BFGS: 43 17:43:38 -237.636688 0.0000 BFGS: 44 17:43:38 -237.636688 0.0000 BFGS: 45 17:43:38 -237.636688 0.0000 BFGS: 46 17:43:38 -237.636688 0.0000 Minimization converged after 46 steps. Maximum force component: 2.9225079322715866e-09 eV/Angstrom Maximum stress component: 1.3473434120038531e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.01204077e-01 6.01204077e-01 0.00000000e+00] [3.98795923e-01 3.98795923e-01 8.69451283e-33] [8.98795923e-01 1.01204077e-01 5.00000000e-01] [1.01204077e-01 8.98795923e-01 5.00000000e-01] [6.45973848e-02 7.37343906e-01 5.79634189e-34] [9.35402615e-01 2.62656094e-01 5.79634189e-34] [7.62656094e-01 5.64597385e-01 5.00000000e-01] [2.37343906e-01 4.35402615e-01 5.00000000e-01] [4.35402615e-01 2.37343906e-01 5.00000000e-01] [5.64597385e-01 7.62656094e-01 5.00000000e-01] [7.37343906e-01 6.45973848e-02 0.00000000e+00] [2.62656094e-01 9.35402615e-01 4.05743932e-33] [8.69290053e-01 5.34578229e-01 0.00000000e+00] [1.30709947e-01 4.65421771e-01 4.05743932e-33] [9.65421771e-01 3.69290053e-01 5.00000000e-01] [3.45782292e-02 6.30709947e-01 5.00000000e-01] [6.30709947e-01 3.45782292e-02 5.00000000e-01] [3.69290053e-01 9.65421771e-01 5.00000000e-01] [5.34578229e-01 8.69290053e-01 0.00000000e+00] [4.65421771e-01 1.30709947e-01 0.00000000e+00] [8.16761025e-01 8.16761025e-01 2.50704195e-01] [1.83238975e-01 1.83238975e-01 2.50704195e-01] [6.83238975e-01 3.16761025e-01 7.50704195e-01] [3.16761025e-01 6.83238975e-01 7.50704195e-01] [6.83238975e-01 3.16761025e-01 2.49295805e-01] [3.16761025e-01 6.83238975e-01 2.49295805e-01] [8.16761025e-01 8.16761025e-01 7.49295805e-01] [1.83238975e-01 1.83238975e-01 7.49295805e-01]] cellpar = Cell([[10.22054014308212, 7.2972367379096385e-37, 2.7236549169717783e-32], [-3.3267900787115086e-36, 10.220540143082113, 1.594833408506103e-17], [-1.3388579069679186e-31, 8.271842223913585e-18, 5.316263208484588]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.11804189e-10 -1.11804189e-10 -1.74461479e-28] [ 1.11804189e-10 1.11804189e-10 1.74461479e-28] [ 1.11804189e-10 -1.11804189e-10 -1.74461479e-28] [-1.11804189e-10 1.11804189e-10 1.74461479e-28] [ 2.85195262e-09 -8.67308442e-10 -1.35336534e-27] [-2.85195262e-09 8.67308442e-10 1.35336534e-27] [ 8.67308442e-10 2.85195262e-09 4.45024358e-27] [-8.67308442e-10 -2.85195262e-09 -4.45027635e-27] [-2.85195262e-09 -8.67308442e-10 -1.35336534e-27] [ 2.85195262e-09 8.67308442e-10 1.35336534e-27] [-8.67308442e-10 2.85195262e-09 4.45027635e-27] [ 8.67308442e-10 -2.85195262e-09 -4.45024358e-27] [-6.33998374e-10 -5.64447444e-10 -8.80807780e-28] [ 6.33998374e-10 5.64447444e-10 8.80775016e-28] [ 5.64447444e-10 -6.33998374e-10 -9.89303670e-28] [-5.64447444e-10 6.33998374e-10 9.89336434e-28] [ 6.33998374e-10 -5.64447444e-10 -8.80775016e-28] [-6.33998374e-10 5.64447444e-10 8.80807780e-28] [-5.64447444e-10 -6.33998374e-10 -9.89336434e-28] [ 5.64447444e-10 6.33998374e-10 9.89303670e-28] [-1.29272938e-09 -1.29272938e-09 2.92250793e-09] [ 1.29272938e-09 1.29272938e-09 2.92250793e-09] [ 1.29272938e-09 -1.29272938e-09 2.92250793e-09] [-1.29272938e-09 1.29272938e-09 2.92250793e-09] [ 1.29272938e-09 -1.29272938e-09 -2.92250793e-09] [-1.29272938e-09 1.29272938e-09 -2.92250793e-09] [-1.29272938e-09 -1.29272938e-09 -2.92250793e-09] [ 1.29272938e-09 1.29272938e-09 -2.92250793e-09]] stress = [ 1.34734341e-11 1.34734341e-11 1.10270577e-11 5.18329387e-27 -2.26850706e-34 -4.03162764e-50] energy per atom = -7.921222938540297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0