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 15:04:42 -43.085509 1.340604 BFGS: 1 15:04:45 -43.162084 1.329645 BFGS: 2 15:04:48 -43.327412 1.299580 BFGS: 3 15:04:51 -43.473354 1.267104 BFGS: 4 15:04:54 -43.609251 1.232487 BFGS: 5 15:04:58 -43.738419 1.196085 BFGS: 6 15:05:01 -43.862374 1.158285 BFGS: 7 15:05:04 -43.981988 1.119439 BFGS: 8 15:05:07 -44.097844 1.079833 BFGS: 9 15:05:10 -44.210358 1.039680 BFGS: 10 15:05:14 -44.319828 0.999139 BFGS: 11 15:05:17 -44.426469 0.958322 BFGS: 12 15:05:21 -44.530427 0.917292 BFGS: 13 15:05:24 -44.631795 0.876089 BFGS: 14 15:05:28 -44.730622 0.834719 BFGS: 15 15:05:31 -44.826914 0.793167 BFGS: 16 15:05:35 -44.920638 0.751402 BFGS: 17 15:05:38 -45.011719 0.709380 BFGS: 18 15:05:42 -45.100037 0.667053 BFGS: 19 15:05:46 -45.185426 0.624346 BFGS: 20 15:05:49 -45.267668 0.583246 BFGS: 21 15:05:53 -45.346488 0.548872 BFGS: 22 15:05:56 -45.421555 0.512176 BFGS: 23 15:05:59 -45.492474 0.473073 BFGS: 24 15:06:02 -45.558789 0.431421 BFGS: 25 15:06:05 -45.619978 0.387040 BFGS: 26 15:06:08 -45.675450 0.339680 BFGS: 27 15:06:12 -45.724549 0.301076 BFGS: 28 15:06:16 -45.766544 0.271008 BFGS: 29 15:06:18 -45.800626 0.233348 BFGS: 30 15:06:21 -45.825897 0.199863 BFGS: 31 15:06:24 -45.841365 0.231510 BFGS: 32 15:06:28 -45.846355 0.244811 BFGS: 33 15:06:33 -45.848752 0.237072 BFGS: 34 15:06:38 -45.854998 0.189552 BFGS: 35 15:06:42 -45.857524 0.156024 BFGS: 36 15:06:47 -45.860319 0.117337 BFGS: 37 15:06:52 -45.864065 0.078817 BFGS: 38 15:06:55 -45.869992 0.086895 BFGS: 39 15:06:58 -45.875702 0.095907 BFGS: 40 15:07:01 -45.878726 0.070002 BFGS: 41 15:07:04 -45.879707 0.043374 BFGS: 42 15:07:07 -45.880037 0.020180 BFGS: 43 15:07:09 -45.880216 0.018849 BFGS: 44 15:07:11 -45.880381 0.021841 BFGS: 45 15:07:14 -45.880564 0.028847 BFGS: 46 15:07:16 -45.880810 0.028722 BFGS: 47 15:07:18 -45.881095 0.024558 BFGS: 48 15:07:21 -45.881353 0.024056 BFGS: 49 15:07:25 -45.881563 0.022676 BFGS: 50 15:07:28 -45.881777 0.020775 BFGS: 51 15:07:31 -45.882038 0.024687 BFGS: 52 15:07:33 -45.882295 0.026048 BFGS: 53 15:07:36 -45.882447 0.017844 BFGS: 54 15:07:39 -45.882496 0.007225 BFGS: 55 15:07:42 -45.882506 0.002833 BFGS: 56 15:07:44 -45.882509 0.001860 BFGS: 57 15:07:46 -45.882510 0.000916 BFGS: 58 15:07:49 -45.882510 0.000400 BFGS: 59 15:07:52 -45.882510 0.000095 BFGS: 60 15:07:54 -45.882510 0.000016 BFGS: 61 15:07:57 -45.882510 0.000004 BFGS: 62 15:07:59 -45.882510 0.000001 BFGS: 63 15:08:02 -45.882510 0.000000 BFGS: 64 15:08:04 -45.882510 0.000000 BFGS: 65 15:08:07 -45.882510 0.000000 BFGS: 66 15:08:09 -45.882510 0.000000 BFGS: 67 15:08:12 -45.882510 0.000000 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