element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 17:42:04 -43.085509 1.3406 BFGS: 1 17:42:05 -43.162084 1.3296 BFGS: 2 17:42:05 -43.327412 1.2996 BFGS: 3 17:42:05 -43.473354 1.2671 BFGS: 4 17:42:05 -43.609251 1.2325 BFGS: 5 17:42:06 -43.738419 1.1961 BFGS: 6 17:42:06 -43.862374 1.1583 BFGS: 7 17:42:06 -43.981988 1.1194 BFGS: 8 17:42:06 -44.097844 1.0798 BFGS: 9 17:42:07 -44.210358 1.0397 BFGS: 10 17:42:07 -44.319828 0.9991 BFGS: 11 17:42:07 -44.426469 0.9583 BFGS: 12 17:42:07 -44.530427 0.9173 BFGS: 13 17:42:07 -44.631795 0.8761 BFGS: 14 17:42:08 -44.730622 0.8347 BFGS: 15 17:42:08 -44.826914 0.7932 BFGS: 16 17:42:08 -44.920638 0.7514 BFGS: 17 17:42:08 -45.011719 0.7094 BFGS: 18 17:42:09 -45.100037 0.6671 BFGS: 19 17:42:09 -45.185426 0.6243 BFGS: 20 17:42:09 -45.267668 0.5832 BFGS: 21 17:42:09 -45.346488 0.5489 BFGS: 22 17:42:10 -45.421555 0.5122 BFGS: 23 17:42:10 -45.492474 0.4731 BFGS: 24 17:42:10 -45.558789 0.4314 BFGS: 25 17:42:11 -45.619978 0.3870 BFGS: 26 17:42:11 -45.675450 0.3397 BFGS: 27 17:42:11 -45.724549 0.3011 BFGS: 28 17:42:12 -45.766544 0.2710 BFGS: 29 17:42:12 -45.800626 0.2333 BFGS: 30 17:42:12 -45.825897 0.1999 BFGS: 31 17:42:13 -45.841365 0.2315 BFGS: 32 17:42:13 -45.846355 0.2448 BFGS: 33 17:42:13 -45.848752 0.2371 BFGS: 34 17:42:14 -45.854998 0.1896 BFGS: 35 17:42:14 -45.857524 0.1560 BFGS: 36 17:42:14 -45.860319 0.1173 BFGS: 37 17:42:14 -45.864065 0.0788 BFGS: 38 17:42:15 -45.869992 0.0869 BFGS: 39 17:42:15 -45.875702 0.0959 BFGS: 40 17:42:15 -45.878726 0.0700 BFGS: 41 17:42:15 -45.879707 0.0434 BFGS: 42 17:42:16 -45.880037 0.0202 BFGS: 43 17:42:16 -45.880216 0.0188 BFGS: 44 17:42:16 -45.880381 0.0218 BFGS: 45 17:42:16 -45.880564 0.0288 BFGS: 46 17:42:17 -45.880810 0.0287 BFGS: 47 17:42:18 -45.881095 0.0246 BFGS: 48 17:42:18 -45.881353 0.0241 BFGS: 49 17:42:19 -45.881563 0.0227 BFGS: 50 17:42:19 -45.881777 0.0208 BFGS: 51 17:42:20 -45.882038 0.0247 BFGS: 52 17:42:21 -45.882295 0.0260 BFGS: 53 17:42:21 -45.882447 0.0178 BFGS: 54 17:42:21 -45.882496 0.0072 BFGS: 55 17:42:21 -45.882506 0.0028 BFGS: 56 17:42:22 -45.882509 0.0019 BFGS: 57 17:42:22 -45.882510 0.0009 BFGS: 58 17:42:22 -45.882510 0.0004 BFGS: 59 17:42:22 -45.882510 0.0001 BFGS: 60 17:42:22 -45.882510 0.0000 BFGS: 61 17:42:23 -45.882510 0.0000 BFGS: 62 17:42:23 -45.882510 0.0000 BFGS: 63 17:42:23 -45.882510 0.0000 BFGS: 64 17:42:23 -45.882510 0.0000 BFGS: 65 17:42:24 -45.882510 0.0000 BFGS: 66 17:42:24 -45.882510 0.0000 BFGS: 67 17:42:24 -45.882510 0.0000 Minimization converged after 67 steps. Maximum force component: 6.071398698386009e-09 eV/Angstrom Maximum stress component: 7.034708742861301e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.02263441e-01 4.02263441e-01 0.00000000e+00] [5.97736559e-01 5.97736559e-01 1.34844309e-32] [9.77365587e-02 9.02263441e-01 5.00000000e-01] [9.02263441e-01 9.77365587e-02 5.00000000e-01] [4.82089418e-01 1.36766332e-01 1.15110995e-33] [5.17910582e-01 8.63233668e-01 0.00000000e+00] [3.63233668e-01 9.82089418e-01 5.00000000e-01] [6.36766332e-01 1.79105818e-02 5.00000000e-01] [1.79105818e-02 6.36766332e-01 5.00000000e-01] [9.82089418e-01 3.63233668e-01 5.00000000e-01] [1.36766332e-01 4.82089418e-01 0.00000000e+00] [8.63233668e-01 5.17910582e-01 7.89332540e-33] [7.60395054e-01 3.79087251e-02 0.00000000e+00] [2.39604946e-01 9.62091275e-01 4.60443982e-33] [4.62091275e-01 2.60395054e-01 5.00000000e-01] [5.37908725e-01 7.39604946e-01 5.00000000e-01] [7.39604946e-01 5.37908725e-01 5.00000000e-01] [2.60395054e-01 4.62091275e-01 5.00000000e-01] [3.79087251e-02 7.60395054e-01 0.00000000e+00] [9.62091275e-01 2.39604946e-01 9.86665675e-33] [2.10451807e-01 2.10451807e-01 2.51108124e-01] [7.89548193e-01 7.89548193e-01 2.51108124e-01] [2.89548193e-01 7.10451807e-01 7.51108124e-01] [7.10451807e-01 2.89548193e-01 7.51108124e-01] [2.89548193e-01 7.10451807e-01 2.48891876e-01] [7.10451807e-01 2.89548193e-01 2.48891876e-01] [2.10451807e-01 2.10451807e-01 7.48891876e-01] [7.89548193e-01 7.89548193e-01 7.48891876e-01]] cellpar = Cell([[8.615660155794904, -5.7181256242349815e-36, -3.4562051865865045e-32], [-1.59258135154552e-35, 8.615660155794906, -2.2746696311279926e-17], [7.826167065054724e-32, -1.2050031472744114e-17, 4.684699167066416]]) forces = [[ 2.34933492e-09 2.34933492e-09 -6.20261327e-27] [-2.34933492e-09 -2.34933492e-09 6.20261327e-27] [-2.34933492e-09 2.34933492e-09 -6.20261327e-27] [ 2.34933492e-09 -2.34933492e-09 6.20261327e-27] [ 6.26527813e-10 -2.43446437e-09 6.42736838e-27] [-6.26527813e-10 2.43446437e-09 -6.42736838e-27] [ 2.43446437e-09 6.26527813e-10 -1.65413185e-27] [-2.43446437e-09 -6.26527813e-10 1.65407411e-27] [-6.26527813e-10 -2.43446437e-09 6.42736838e-27] [ 6.26527813e-10 2.43446437e-09 -6.42736838e-27] [-2.43446437e-09 6.26527813e-10 -1.65407411e-27] [ 2.43446437e-09 -6.26527813e-10 1.65413185e-27] [ 2.38024972e-10 2.13033241e-09 -5.62441223e-27] [-2.38024972e-10 -2.13033241e-09 5.62441223e-27] [-2.13033241e-09 2.38024972e-10 -6.28423320e-28] [ 2.13033241e-09 -2.38024972e-10 6.28423320e-28] [-2.38024972e-10 2.13033241e-09 -5.62441223e-27] [ 2.38024972e-10 -2.13033241e-09 5.62441223e-27] [ 2.13033241e-09 2.38024972e-10 -6.28423320e-28] [-2.13033241e-09 -2.38024972e-10 6.28423320e-28] [ 7.54837241e-10 7.54837241e-10 6.07139870e-09] [-7.54837241e-10 -7.54837241e-10 6.07139870e-09] [-7.54837241e-10 7.54837241e-10 6.07139870e-09] [ 7.54837241e-10 -7.54837241e-10 6.07139870e-09] [-7.54837241e-10 7.54837241e-10 -6.07139870e-09] [ 7.54837241e-10 -7.54837241e-10 -6.07139870e-09] [ 7.54837241e-10 7.54837241e-10 -6.07139870e-09] [-7.54837241e-10 -7.54837241e-10 -6.07139870e-09]] stress = [4.90356583e-13 4.90356583e-13 7.03470874e-12 1.70743220e-27 6.10773503e-34 1.47483541e-49] energy per atom = -1.638661084270214 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0