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: EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 ==== 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 17:39:36 -108.403319 1.2741 BFGS: 1 17:39:36 -108.549813 1.2721 BFGS: 2 17:39:36 -108.884940 1.2533 BFGS: 3 17:39:36 -109.146870 1.2239 BFGS: 4 17:39:36 -109.353351 1.1874 BFGS: 5 17:39:36 -109.519570 1.1454 BFGS: 6 17:39:36 -109.658378 1.0993 BFGS: 7 17:39:36 -109.780730 1.0526 BFGS: 8 17:39:36 -109.894950 1.0072 BFGS: 9 17:39:36 -110.005685 0.9630 BFGS: 10 17:39:36 -110.115188 0.9198 BFGS: 11 17:39:36 -110.224344 0.8775 BFGS: 12 17:39:36 -110.333269 0.8361 BFGS: 13 17:39:36 -110.441666 0.8011 BFGS: 14 17:39:36 -110.549018 0.7835 BFGS: 15 17:39:36 -110.654704 0.7573 BFGS: 16 17:39:36 -110.758059 0.7236 BFGS: 17 17:39:36 -110.858405 0.6836 BFGS: 18 17:39:36 -110.955104 0.6381 BFGS: 19 17:39:36 -111.047580 0.5880 BFGS: 20 17:39:36 -111.135281 0.5338 BFGS: 21 17:39:36 -111.217684 0.4768 BFGS: 22 17:39:36 -111.294401 0.4186 BFGS: 23 17:39:36 -111.365079 0.3617 BFGS: 24 17:39:37 -111.429330 0.3146 BFGS: 25 17:39:37 -111.486721 0.2670 BFGS: 26 17:39:37 -111.536762 0.2398 BFGS: 27 17:39:37 -111.578886 0.2116 BFGS: 28 17:39:37 -111.612424 0.1788 BFGS: 29 17:39:37 -111.636398 0.1374 BFGS: 30 17:39:37 -111.649279 0.0999 BFGS: 31 17:39:37 -111.652591 0.1092 BFGS: 32 17:39:37 -111.660674 0.1032 BFGS: 33 17:39:37 -111.662976 0.0759 BFGS: 34 17:39:37 -111.664133 0.0561 BFGS: 35 17:39:37 -111.665113 0.0590 BFGS: 36 17:39:37 -111.666459 0.0523 BFGS: 37 17:39:37 -111.667409 0.0472 BFGS: 38 17:39:37 -111.668036 0.0493 BFGS: 39 17:39:37 -111.668674 0.0547 BFGS: 40 17:39:37 -111.669703 0.0591 BFGS: 41 17:39:37 -111.671015 0.0554 BFGS: 42 17:39:37 -111.672076 0.0432 BFGS: 43 17:39:37 -111.672629 0.0317 BFGS: 44 17:39:37 -111.672973 0.0251 BFGS: 45 17:39:37 -111.673294 0.0222 BFGS: 46 17:39:37 -111.673527 0.0236 BFGS: 47 17:39:37 -111.673638 0.0267 BFGS: 48 17:39:37 -111.673704 0.0286 BFGS: 49 17:39:37 -111.673795 0.0294 BFGS: 50 17:39:37 -111.673933 0.0278 BFGS: 51 17:39:37 -111.674083 0.0229 BFGS: 52 17:39:37 -111.674193 0.0168 BFGS: 53 17:39:37 -111.674274 0.0136 BFGS: 54 17:39:37 -111.674374 0.0145 BFGS: 55 17:39:37 -111.674514 0.0142 BFGS: 56 17:39:37 -111.674649 0.0107 BFGS: 57 17:39:37 -111.674721 0.0103 BFGS: 58 17:39:37 -111.674745 0.0062 BFGS: 59 17:39:37 -111.674752 0.0025 BFGS: 60 17:39:37 -111.674755 0.0011 BFGS: 61 17:39:37 -111.674756 0.0005 BFGS: 62 17:39:37 -111.674756 0.0004 BFGS: 63 17:39:37 -111.674756 0.0003 BFGS: 64 17:39:37 -111.674756 0.0001 BFGS: 65 17:39:37 -111.674756 0.0000 BFGS: 66 17:39:37 -111.674756 0.0000 BFGS: 67 17:39:37 -111.674756 0.0000 BFGS: 68 17:39:37 -111.674756 0.0000 BFGS: 69 17:39:37 -111.674756 0.0000 Minimization converged after 69 steps. Maximum force component: 2.5983530873782715e-09 eV/Angstrom Maximum stress component: 2.168035321947867e-10 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 = [[4.02365070e-01 4.02365070e-01 4.01177463e-33] [5.97634930e-01 5.97634930e-01 5.01471828e-34] [9.76349296e-02 9.02365070e-01 5.00000000e-01] [9.02365070e-01 9.76349296e-02 5.00000000e-01] [4.68322947e-01 1.32324623e-01 1.45426830e-32] [5.31677053e-01 8.67675377e-01 0.00000000e+00] [3.67675377e-01 9.68322947e-01 5.00000000e-01] [6.32324623e-01 3.16770534e-02 5.00000000e-01] [3.16770534e-02 6.32324623e-01 5.00000000e-01] [9.68322947e-01 3.67675377e-01 5.00000000e-01] [1.32324623e-01 4.68322947e-01 2.17304459e-33] [8.67675377e-01 5.31677053e-01 0.00000000e+00] [7.51789792e-01 5.74268011e-02 0.00000000e+00] [2.48210208e-01 9.42573199e-01 1.67157276e-33] [4.42573199e-01 2.51789792e-01 5.00000000e-01] [5.57426801e-01 7.48210208e-01 5.00000000e-01] [7.48210208e-01 5.57426801e-01 5.00000000e-01] [2.51789792e-01 4.42573199e-01 5.00000000e-01] [5.74268011e-02 7.51789792e-01 3.34314552e-33] [9.42573199e-01 2.48210208e-01 0.00000000e+00] [1.85629400e-01 1.85629400e-01 2.52344218e-01] [8.14370600e-01 8.14370600e-01 2.52344218e-01] [3.14370600e-01 6.85629400e-01 7.52344218e-01] [6.85629400e-01 3.14370600e-01 7.52344218e-01] [3.14370600e-01 6.85629400e-01 2.47655782e-01] [6.85629400e-01 3.14370600e-01 2.47655782e-01] [1.85629400e-01 1.85629400e-01 7.47655782e-01] [8.14370600e-01 8.14370600e-01 7.47655782e-01]] cellpar = Cell([[8.634721755653263, -2.5062042783647104e-36, -6.641355912091126e-32], [-2.7366606828660733e-36, 8.634721755653278, 9.096891700759501e-18], [5.468082602730809e-32, 4.6818474362270515e-18, 4.608665536587574]]) forces = [[ 2.59835309e-09 2.59835309e-09 2.73742887e-27] [-2.59835309e-09 -2.59835309e-09 -2.73742887e-27] [-2.59835309e-09 2.59835309e-09 2.73742887e-27] [ 2.59835309e-09 -2.59835309e-09 -2.73742887e-27] [ 5.83474911e-10 2.13306062e-09 2.24723182e-27] [-5.83474911e-10 -2.13306062e-09 -2.24723182e-27] [-2.13306062e-09 5.83474911e-10 6.14705166e-28] [ 2.13306062e-09 -5.83474911e-10 -6.14705166e-28] [-5.83474911e-10 2.13306062e-09 2.24723182e-27] [ 5.83474911e-10 -2.13306062e-09 -2.24723182e-27] [ 2.13306062e-09 5.83474911e-10 6.14705166e-28] [-2.13306062e-09 -5.83474911e-10 -6.14705166e-28] [ 7.12512027e-11 -8.52243163e-10 -8.97972741e-28] [-7.12512027e-11 8.52243163e-10 8.97745516e-28] [ 8.52243163e-10 7.12512027e-11 7.51785065e-29] [-8.52243163e-10 -7.12512027e-11 -7.50648941e-29] [-7.12512027e-11 -8.52243163e-10 -8.97802323e-28] [ 7.12512027e-11 8.52243163e-10 8.97972741e-28] [-8.52243163e-10 7.12512027e-11 7.50648941e-29] [ 8.52243163e-10 -7.12512027e-11 -7.51785065e-29] [-1.28735962e-09 -1.28735962e-09 -5.58990636e-10] [ 1.28735962e-09 1.28735962e-09 -5.58990636e-10] [ 1.28735962e-09 -1.28735962e-09 -5.58990636e-10] [-1.28735962e-09 1.28735962e-09 -5.58990636e-10] [ 1.28735962e-09 -1.28735962e-09 5.58990636e-10] [-1.28735962e-09 1.28735962e-09 5.58990636e-10] [-1.28735962e-09 -1.28735962e-09 5.58990636e-10] [ 1.28735962e-09 1.28735962e-09 5.58990636e-10]] stress = [-1.43334827e-10 -1.43334827e-10 -2.16803532e-10 -1.13924761e-26 -6.19479467e-34 6.41355213e-50] energy per atom = -3.98838414376083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0