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_001 ==== 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 17:56:04 -43.085509 1.340604 BFGS: 1 17:56:05 -43.162084 1.329645 BFGS: 2 17:56:06 -43.327412 1.299580 BFGS: 3 17:56:07 -43.473354 1.267104 BFGS: 4 17:56:08 -43.609251 1.232487 BFGS: 5 17:56:09 -43.738419 1.196085 BFGS: 6 17:56:10 -43.862374 1.158285 BFGS: 7 17:56:11 -43.981988 1.119439 BFGS: 8 17:56:12 -44.097844 1.079833 BFGS: 9 17:56:13 -44.210358 1.039680 BFGS: 10 17:56:14 -44.319828 0.999139 BFGS: 11 17:56:15 -44.426469 0.958322 BFGS: 12 17:56:15 -44.530427 0.917292 BFGS: 13 17:56:16 -44.631795 0.876089 BFGS: 14 17:56:17 -44.730622 0.834719 BFGS: 15 17:56:18 -44.826914 0.793167 BFGS: 16 17:56:19 -44.920638 0.751402 BFGS: 17 17:56:20 -45.011719 0.709380 BFGS: 18 17:56:21 -45.100037 0.667053 BFGS: 19 17:56:22 -45.185426 0.624346 BFGS: 20 17:56:23 -45.267668 0.583246 BFGS: 21 17:56:24 -45.346488 0.548872 BFGS: 22 17:56:25 -45.421555 0.512176 BFGS: 23 17:56:26 -45.492474 0.473073 BFGS: 24 17:56:27 -45.558789 0.431421 BFGS: 25 17:56:28 -45.619978 0.387040 BFGS: 26 17:56:29 -45.675450 0.339680 BFGS: 27 17:56:30 -45.724549 0.301076 BFGS: 28 17:56:30 -45.766544 0.271008 BFGS: 29 17:56:31 -45.800626 0.233348 BFGS: 30 17:56:32 -45.825897 0.199863 BFGS: 31 17:56:33 -45.841365 0.231510 BFGS: 32 17:56:33 -45.846355 0.244811 BFGS: 33 17:56:34 -45.848752 0.237072 BFGS: 34 17:56:35 -45.854998 0.189552 BFGS: 35 17:56:36 -45.857524 0.156024 BFGS: 36 17:56:37 -45.860319 0.117337 BFGS: 37 17:56:37 -45.864065 0.078817 BFGS: 38 17:56:38 -45.869992 0.086895 BFGS: 39 17:56:39 -45.875702 0.095907 BFGS: 40 17:56:40 -45.878726 0.070002 BFGS: 41 17:56:41 -45.879707 0.043374 BFGS: 42 17:56:41 -45.880037 0.020180 BFGS: 43 17:56:42 -45.880216 0.018849 BFGS: 44 17:56:43 -45.880381 0.021841 BFGS: 45 17:56:44 -45.880564 0.028847 BFGS: 46 17:56:44 -45.880810 0.028722 BFGS: 47 17:56:45 -45.881095 0.024558 BFGS: 48 17:56:46 -45.881353 0.024056 BFGS: 49 17:56:47 -45.881563 0.022676 BFGS: 50 17:56:47 -45.881777 0.020775 BFGS: 51 17:56:48 -45.882038 0.024687 BFGS: 52 17:56:49 -45.882295 0.026048 BFGS: 53 17:56:49 -45.882447 0.017844 BFGS: 54 17:56:50 -45.882496 0.007225 BFGS: 55 17:56:50 -45.882506 0.002833 BFGS: 56 17:56:51 -45.882509 0.001860 BFGS: 57 17:56:52 -45.882510 0.000916 BFGS: 58 17:56:53 -45.882510 0.000400 BFGS: 59 17:56:53 -45.882510 0.000095 BFGS: 60 17:56:54 -45.882510 0.000016 BFGS: 61 17:56:55 -45.882510 0.000004 BFGS: 62 17:56:55 -45.882510 0.000001 BFGS: 63 17:56:56 -45.882510 0.000000 BFGS: 64 17:56:56 -45.882510 0.000000 BFGS: 65 17:56:57 -45.882510 0.000000 BFGS: 66 17:56:58 -45.882510 0.000000 BFGS: 67 17:56:58 -45.882510 0.000000 Minimization converged after 67 steps. Maximum force component: 6.071385044260326e-09 eV/Angstrom Maximum stress component: 7.036503870429766e-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 1.97333135e-33] [9.77365587e-02 9.02263441e-01 5.00000000e-01] [9.02263441e-01 9.77365587e-02 5.00000000e-01] [4.82089418e-01 1.36766332e-01 4.43999554e-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 0.00000000e+00] [7.60395054e-01 3.79087251e-02 0.00000000e+00] [2.39604946e-01 9.62091275e-01 1.97333135e-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 9.70221247e-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, 1.0228669569943049e-35, 8.957401073970626e-32], [-4.927546663992268e-37, 8.6156601557949, 2.6918683617900494e-17], [6.842267848098318e-32, 1.4331015838234285e-17, 4.6846991670664195]]) forces = [[ 2.34932079e-09 2.34932079e-09 7.34019472e-27] [-2.34932079e-09 -2.34932079e-09 -7.34019472e-27] [-2.34932079e-09 2.34932079e-09 7.34019472e-27] [ 2.34932079e-09 -2.34932079e-09 -7.34019472e-27] [ 6.26520348e-10 -2.43441287e-09 -7.60602670e-27] [-6.26520348e-10 2.43441287e-09 7.60602670e-27] [ 2.43441287e-09 6.26520348e-10 1.95750121e-27] [-2.43441287e-09 -6.26520348e-10 -1.95750203e-27] [-6.26520348e-10 -2.43441287e-09 -7.60604114e-27] [ 6.26520348e-10 2.43441287e-09 7.60604114e-27] [-2.43441287e-09 6.26520348e-10 1.95749399e-27] [ 2.43441287e-09 -6.26520348e-10 -1.95749399e-27] [ 2.38028593e-10 2.13036590e-09 6.65609420e-27] [-2.38028593e-10 -2.13036590e-09 -6.65609420e-27] [-2.13036590e-09 2.38028593e-10 7.43665316e-28] [ 2.13036590e-09 -2.38028593e-10 -7.43665316e-28] [-2.38028593e-10 2.13036590e-09 6.65612307e-27] [ 2.38028593e-10 -2.13036590e-09 -6.65612307e-27] [ 2.13036590e-09 2.38028593e-10 7.43694188e-28] [-2.13036590e-09 -2.38028593e-10 -7.43694188e-28] [ 7.54853305e-10 7.54853305e-10 6.07138504e-09] [-7.54853305e-10 -7.54853305e-10 6.07138504e-09] [-7.54853305e-10 7.54853305e-10 6.07138504e-09] [ 7.54853305e-10 -7.54853305e-10 6.07138504e-09] [-7.54853305e-10 7.54853305e-10 -6.07138504e-09] [ 7.54853305e-10 -7.54853305e-10 -6.07138504e-09] [ 7.54853305e-10 7.54853305e-10 -6.07138504e-09] [-7.54853305e-10 -7.54853305e-10 -6.07138504e-09]] stress = [ 4.89904645e-13 4.89904645e-13 7.03650387e-12 -6.16083910e-28 -4.58080127e-34 2.76531640e-50] energy per atom = -1.6386610842702134 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0