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: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== 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 17:52:59 -113.842426 1.496795 BFGS: 1 17:52:59 -113.946604 1.481070 BFGS: 2 17:53:00 -114.173527 1.441963 BFGS: 3 17:53:00 -114.381743 1.400143 BFGS: 4 17:53:00 -114.573959 1.356195 BFGS: 5 17:53:00 -114.752566 1.310616 BFGS: 6 17:53:01 -114.919652 1.263820 BFGS: 7 17:53:01 -115.077013 1.216140 BFGS: 8 17:53:01 -115.226152 1.167837 BFGS: 9 17:53:01 -115.368295 1.119104 BFGS: 10 17:53:01 -115.504413 1.070084 BFGS: 11 17:53:01 -115.635327 1.030654 BFGS: 12 17:53:01 -115.763755 1.016423 BFGS: 13 17:53:01 -115.889973 0.982509 BFGS: 14 17:53:01 -116.012201 0.929035 BFGS: 15 17:53:01 -116.129053 0.867443 BFGS: 16 17:53:02 -116.240517 0.805725 BFGS: 17 17:53:02 -116.346976 0.746401 BFGS: 18 17:53:03 -116.448620 0.689564 BFGS: 19 17:53:03 -116.545397 0.634658 BFGS: 20 17:53:04 -116.637089 0.581058 BFGS: 21 17:53:04 -116.723380 0.528204 BFGS: 22 17:53:05 -116.803897 0.477130 BFGS: 23 17:53:05 -116.878223 0.450719 BFGS: 24 17:53:05 -116.945908 0.419674 BFGS: 25 17:53:05 -117.006477 0.383892 BFGS: 26 17:53:06 -117.059430 0.343151 BFGS: 27 17:53:06 -117.104235 0.297066 BFGS: 28 17:53:06 -117.140319 0.244971 BFGS: 29 17:53:06 -117.167064 0.185646 BFGS: 30 17:53:06 -117.183807 0.182198 BFGS: 31 17:53:07 -117.189940 0.218057 BFGS: 32 17:53:07 -117.192656 0.217443 BFGS: 33 17:53:07 -117.200127 0.183958 BFGS: 34 17:53:07 -117.202737 0.151305 BFGS: 35 17:53:07 -117.204436 0.123883 BFGS: 36 17:53:07 -117.206304 0.100868 BFGS: 37 17:53:08 -117.209556 0.086088 BFGS: 38 17:53:08 -117.213103 0.068615 BFGS: 39 17:53:08 -117.215954 0.074214 BFGS: 40 17:53:08 -117.218064 0.067812 BFGS: 41 17:53:08 -117.220302 0.066537 BFGS: 42 17:53:08 -117.222746 0.056888 BFGS: 43 17:53:09 -117.224394 0.034278 BFGS: 44 17:53:09 -117.224942 0.031396 BFGS: 45 17:53:09 -117.225093 0.023327 BFGS: 46 17:53:09 -117.225224 0.015392 BFGS: 47 17:53:09 -117.225381 0.012847 BFGS: 48 17:53:10 -117.225495 0.015527 BFGS: 49 17:53:10 -117.225572 0.018812 BFGS: 50 17:53:10 -117.225657 0.017148 BFGS: 51 17:53:10 -117.225791 0.013602 BFGS: 52 17:53:11 -117.225965 0.017380 BFGS: 53 17:53:11 -117.226115 0.016204 BFGS: 54 17:53:11 -117.226208 0.012156 BFGS: 55 17:53:11 -117.226275 0.011040 BFGS: 56 17:53:12 -117.226346 0.007739 BFGS: 57 17:53:12 -117.226409 0.007945 BFGS: 58 17:53:12 -117.226443 0.005805 BFGS: 59 17:53:12 -117.226457 0.004922 BFGS: 60 17:53:12 -117.226463 0.002818 BFGS: 61 17:53:12 -117.226466 0.001436 BFGS: 62 17:53:12 -117.226466 0.000981 BFGS: 63 17:53:12 -117.226467 0.000469 BFGS: 64 17:53:13 -117.226467 0.000153 BFGS: 65 17:53:13 -117.226467 0.000039 BFGS: 66 17:53:13 -117.226467 0.000007 BFGS: 67 17:53:13 -117.226467 0.000001 BFGS: 68 17:53:13 -117.226467 0.000000 BFGS: 69 17:53:13 -117.226467 0.000000 Minimization converged after 69 steps. Maximum force component: 6.4340914002481725e-09 eV/Angstrom Maximum stress component: 2.745959891505709e-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 = [[4.02462244e-01 4.02462244e-01 3.24733899e-34] [5.97537756e-01 5.97537756e-01 6.83240123e-34] [9.75377557e-02 9.02462244e-01 5.00000000e-01] [9.02462244e-01 9.75377557e-02 5.00000000e-01] [4.70428222e-01 1.32955545e-01 0.00000000e+00] [5.29571778e-01 8.67044455e-01 7.30001805e-33] [3.67044455e-01 9.70428222e-01 5.00000000e-01] [6.32955545e-01 2.95717784e-02 5.00000000e-01] [2.95717784e-02 6.32955545e-01 5.00000000e-01] [9.70428222e-01 3.67044455e-01 5.00000000e-01] [1.32955545e-01 4.70428222e-01 0.00000000e+00] [8.67044455e-01 5.29571778e-01 8.38073247e-33] [7.54343870e-01 5.35752744e-02 0.00000000e+00] [2.45656130e-01 9.46424726e-01 5.76727405e-34] [4.46424726e-01 2.54343870e-01 5.00000000e-01] [5.53575274e-01 7.45656130e-01 5.00000000e-01] [7.45656130e-01 5.53575274e-01 5.00000000e-01] [2.54343870e-01 4.46424726e-01 5.00000000e-01] [5.35752744e-02 7.54343870e-01 1.29893560e-34] [9.46424726e-01 2.45656130e-01 0.00000000e+00] [1.91731468e-01 1.91731468e-01 2.53154831e-01] [8.08268532e-01 8.08268532e-01 2.53154831e-01] [3.08268532e-01 6.91731468e-01 7.53154831e-01] [6.91731468e-01 3.08268532e-01 7.53154831e-01] [3.08268532e-01 6.91731468e-01 2.46845169e-01] [6.91731468e-01 3.08268532e-01 2.46845169e-01] [1.91731468e-01 1.91731468e-01 7.46845169e-01] [8.08268532e-01 8.08268532e-01 7.46845169e-01]] cellpar = Cell([[8.614667359042494, 2.3453788317153523e-36, -1.344492343211891e-31], [1.2122668434751792e-35, 8.614667359042482, 1.364185901432544e-19], [8.61625777936225e-33, 1.5277306242261418e-19, 4.633433016201739]]) forces = [[-3.88388651e-09 -3.88388651e-09 -6.15037471e-29] [ 3.88388651e-09 3.88388651e-09 6.15037471e-29] [ 3.88388651e-09 -3.88388651e-09 -6.15037471e-29] [-3.88388651e-09 3.88388651e-09 6.15037471e-29] [ 1.56936690e-10 -1.51380515e-09 -2.39149301e-29] [-1.56936690e-10 1.51380515e-09 2.39720416e-29] [ 1.51380515e-09 1.56936690e-10 2.54230110e-30] [-1.51380515e-09 -1.56936690e-10 -2.48518963e-30] [-1.56936690e-10 -1.51380515e-09 -2.39720416e-29] [ 1.56936690e-10 1.51380515e-09 2.39149301e-29] [-1.51380515e-09 1.56936690e-10 2.48518963e-30] [ 1.51380515e-09 -1.56936690e-10 -2.51374536e-30] [ 6.43409140e-09 3.07875315e-09 4.88110734e-29] [-6.43409140e-09 -3.07875315e-09 -4.86968504e-29] [-3.07875315e-09 6.43409140e-09 1.01887820e-28] [ 3.07875315e-09 -6.43409140e-09 -1.01887820e-28] [-6.43409140e-09 3.07875315e-09 4.87539619e-29] [ 6.43409140e-09 -3.07875315e-09 -4.88681848e-29] [ 3.07875315e-09 6.43409140e-09 1.01887820e-28] [-3.07875315e-09 -6.43409140e-09 -1.01944932e-28] [ 3.38614335e-10 3.38614335e-10 -2.29725179e-10] [-3.38614335e-10 -3.38614335e-10 -2.29725179e-10] [-3.38614335e-10 3.38614335e-10 -2.29725179e-10] [ 3.38614335e-10 -3.38614335e-10 -2.29725179e-10] [-3.38614335e-10 3.38614335e-10 2.29725179e-10] [ 3.38614335e-10 -3.38614335e-10 2.29725179e-10] [ 3.38614335e-10 3.38614335e-10 2.29725179e-10] [-3.38614335e-10 -3.38614335e-10 2.29725179e-10]] stress = [-2.49399082e-10 -2.49399082e-10 -2.74595989e-10 1.61135653e-25 -1.15800471e-34 1.28564349e-50] energy per atom = -4.186659522390427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0