element(s): ['C', 'Fe'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.5819', '1.2548953', '0.8153317', '0.87935833', '0.56538952', '0.033374357', '0.1447984', '0.82176834', '0.9394567', '0.34163619'] Parameter values for parameter set 1: ['5.3664', '1.2922443', '0.93984794', '0.35738638', '0.54444402', '0.046892097', '0.3121214', '0.81680202', '0.93061887', '0.16103236'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.87935833 0.25 0.56538952] [0.03337436 0.25 0.1447984 ] [0.82176834 0.9394567 0.34163619]] spacegroup = 62 cell = [[5.5819, 0, 0], [0, 7.0047, 0], [0, 0, 4.5511]] ========================================= Step Time Energy fmax BFGS: 0 12:33:40 -77.044095 1.850168 BFGS: 1 12:33:40 -77.219294 1.823351 BFGS: 2 12:33:40 -77.532242 1.695266 BFGS: 3 12:33:41 -77.805686 1.532993 BFGS: 4 12:33:41 -78.042156 1.466115 BFGS: 5 12:33:41 -78.247801 1.383438 BFGS: 6 12:33:41 -78.425957 1.289244 BFGS: 7 12:33:41 -78.579681 1.186788 BFGS: 8 12:33:41 -78.712544 1.078099 BFGS: 9 12:33:41 -78.828528 0.965858 BFGS: 10 12:33:41 -78.931683 0.853044 BFGS: 11 12:33:42 -79.025598 0.742017 BFGS: 12 12:33:42 -79.112992 0.722949 BFGS: 13 12:33:42 -79.195626 0.755754 BFGS: 14 12:33:42 -79.274373 0.770488 BFGS: 15 12:33:42 -79.349250 0.765019 BFGS: 16 12:33:42 -79.419620 0.735093 BFGS: 17 12:33:42 -79.484580 0.670999 BFGS: 18 12:33:43 -79.542274 0.551865 BFGS: 19 12:33:43 -79.588385 0.332421 BFGS: 20 12:33:43 -79.611097 0.218400 BFGS: 21 12:33:43 -79.620083 0.182832 BFGS: 22 12:33:43 -79.629255 0.093857 BFGS: 23 12:33:43 -79.630108 0.076408 BFGS: 24 12:33:43 -79.632062 0.068656 BFGS: 25 12:33:43 -79.632591 0.052880 BFGS: 26 12:33:44 -79.632850 0.039698 BFGS: 27 12:33:44 -79.633033 0.033512 BFGS: 28 12:33:44 -79.633291 0.034893 BFGS: 29 12:33:44 -79.633542 0.030264 BFGS: 30 12:33:44 -79.633787 0.030891 BFGS: 31 12:33:44 -79.634010 0.031592 BFGS: 32 12:33:44 -79.634215 0.028077 BFGS: 33 12:33:44 -79.634392 0.023339 BFGS: 34 12:33:45 -79.634571 0.031438 BFGS: 35 12:33:45 -79.634809 0.035422 BFGS: 36 12:33:45 -79.635130 0.033239 BFGS: 37 12:33:45 -79.635442 0.035743 BFGS: 38 12:33:45 -79.635636 0.030752 BFGS: 39 12:33:45 -79.635741 0.023664 BFGS: 40 12:33:45 -79.635826 0.023632 BFGS: 41 12:33:46 -79.635916 0.022671 BFGS: 42 12:33:46 -79.635990 0.018040 BFGS: 43 12:33:46 -79.636044 0.013116 BFGS: 44 12:33:46 -79.636095 0.013841 BFGS: 45 12:33:46 -79.636148 0.015078 BFGS: 46 12:33:46 -79.636195 0.014083 BFGS: 47 12:33:46 -79.636232 0.015204 BFGS: 48 12:33:47 -79.636274 0.018198 BFGS: 49 12:33:47 -79.636339 0.019797 BFGS: 50 12:33:47 -79.636432 0.017537 BFGS: 51 12:33:47 -79.636524 0.012169 BFGS: 52 12:33:47 -79.636580 0.010743 BFGS: 53 12:33:47 -79.636605 0.006413 BFGS: 54 12:33:47 -79.636617 0.002779 BFGS: 55 12:33:47 -79.636621 0.001306 BFGS: 56 12:33:48 -79.636622 0.000275 BFGS: 57 12:33:48 -79.636622 0.000056 BFGS: 58 12:33:48 -79.636622 0.000005 BFGS: 59 12:33:48 -79.636622 0.000001 BFGS: 60 12:33:48 -79.636622 0.000000 BFGS: 61 12:33:48 -79.636622 0.000000 Minimization converged after 61 steps. Maximum force component: 8.283853364550455e-09 eV/Angstrom Maximum stress component: 7.108844673902404e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87986478 0.25 0.57409213] [0.62013522 0.75 0.07409213] [0.12013522 0.75 0.42590787] [0.37986478 0.25 0.92590787] [0.03819663 0.25 0.14328865] [0.46180337 0.75 0.64328865] [0.96180337 0.75 0.85671135] [0.53819663 0.25 0.35671135] [0.82196774 0.93593587 0.34534492] [0.67803226 0.06406413 0.84534492] [0.17803226 0.43593587 0.65465508] [0.32196774 0.56406413 0.15465508] [0.17803226 0.06406413 0.65465508] [0.32196774 0.93593587 0.15465508] [0.82196774 0.56406413 0.34534492] [0.67803226 0.43593587 0.84534492]] cellpar = Cell([[5.2264109063968975, 4.0640328217429384e-36, 0.0], [-9.826677009644136e-36, 6.719750765443248, 0.0], [0.0, 0.0, 4.294651685776764]]) forces = [[-1.76993514e-09 8.28273230e-31 4.91658234e-09] [ 1.76993514e-09 -3.31309292e-31 4.91658234e-09] [ 1.76993514e-09 3.31309292e-31 -4.91658234e-09] [-1.76993514e-09 7.45445907e-31 -4.91658234e-09] [ 3.41658510e-10 -3.31309292e-31 -6.15586593e-09] [-3.41658510e-10 -2.65672069e-46 -6.15586593e-09] [-3.41658510e-10 -2.65672069e-46 6.15586593e-09] [ 3.41658510e-10 8.28273230e-32 6.15586593e-09] [-3.30366339e-09 8.28385336e-09 -5.79846069e-10] [ 3.30366339e-09 -8.28385336e-09 -5.79846069e-10] [ 3.30366339e-09 8.28385336e-09 5.79846069e-10] [-3.30366339e-09 -8.28385336e-09 5.79846069e-10] [ 3.30366339e-09 -8.28385336e-09 5.79846069e-10] [-3.30366339e-09 8.28385336e-09 5.79846069e-10] [-3.30366339e-09 -8.28385336e-09 -5.79846069e-10] [ 3.30366339e-09 8.28385336e-09 -5.79846069e-10]] stress = [-4.59135282e-10 -4.85569255e-10 -7.10884467e-10 0.00000000e+00 0.00000000e+00 2.80771957e-33] energy per atom = -4.977288878444174 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.35738638 0.25 0.54444402] [0.0468921 0.25 0.3121214 ] [0.81680202 0.93061887 0.16103236]] spacegroup = 62 cell = [[5.3664, 0, 0], [0, 6.9347, 0], [0, 0, 5.0436]] ========================================= Step Time Energy fmax BFGS: 0 12:34:01 -75.735674 2.292408 BFGS: 1 12:34:01 -75.920316 2.264251 BFGS: 2 12:34:01 -76.194696 2.218845 BFGS: 3 12:34:01 -76.459903 2.170442 BFGS: 4 12:34:01 -76.715545 2.119071 BFGS: 5 12:34:01 -76.961268 2.064810 BFGS: 6 12:34:01 -77.196771 2.007789 BFGS: 7 12:34:02 -77.421813 1.948176 BFGS: 8 12:34:02 -77.636206 1.886162 BFGS: 9 12:34:02 -77.839828 1.821945 BFGS: 10 12:34:02 -78.032616 1.755719 BFGS: 11 12:34:02 -78.214563 1.687659 BFGS: 12 12:34:02 -78.385704 1.617918 BFGS: 13 12:34:02 -78.546115 1.546623 BFGS: 14 12:34:02 -78.695901 1.473878 BFGS: 15 12:34:03 -78.835192 1.399770 BFGS: 16 12:34:03 -78.964136 1.324370 BFGS: 17 12:34:03 -79.082895 1.247740 BFGS: 18 12:34:03 -79.191640 1.169934 BFGS: 19 12:34:03 -79.290555 1.091003 BFGS: 20 12:34:03 -79.379832 1.010999 BFGS: 21 12:34:03 -79.459677 0.929978 BFGS: 22 12:34:04 -79.530317 0.848005 BFGS: 23 12:34:04 -79.592004 0.765169 BFGS: 24 12:34:04 -79.645030 0.681592 BFGS: 25 12:34:04 -79.689741 0.597454 BFGS: 26 12:34:04 -79.726570 0.513031 BFGS: 27 12:34:04 -79.756089 0.428759 BFGS: 28 12:34:04 -79.779112 0.345368 BFGS: 29 12:34:04 -79.796888 0.273787 BFGS: 30 12:34:05 -79.811510 0.325546 BFGS: 31 12:34:05 -79.826501 0.351810 BFGS: 32 12:34:05 -79.846004 0.329720 BFGS: 33 12:34:05 -79.868823 0.236309 BFGS: 34 12:34:05 -79.885109 0.173093 BFGS: 35 12:34:05 -79.893230 0.198803 BFGS: 36 12:34:06 -79.900515 0.212513 BFGS: 37 12:34:06 -79.908572 0.181497 BFGS: 38 12:34:06 -79.913755 0.114195 BFGS: 39 12:34:06 -79.915988 0.095985 BFGS: 40 12:34:06 -79.917410 0.112343 BFGS: 41 12:34:06 -79.919559 0.121078 BFGS: 42 12:34:06 -79.923017 0.113711 BFGS: 43 12:34:06 -79.927131 0.082502 BFGS: 44 12:34:07 -79.930163 0.085084 BFGS: 45 12:34:07 -79.931705 0.061239 BFGS: 46 12:34:07 -79.932543 0.032216 BFGS: 47 12:34:07 -79.933064 0.031774 BFGS: 48 12:34:07 -79.933367 0.025588 BFGS: 49 12:34:07 -79.933606 0.027188 BFGS: 50 12:34:07 -79.933897 0.025801 BFGS: 51 12:34:08 -79.934216 0.020423 BFGS: 52 12:34:08 -79.934411 0.015438 BFGS: 53 12:34:08 -79.934462 0.008341 BFGS: 54 12:34:08 -79.934468 0.004436 BFGS: 55 12:34:08 -79.934470 0.003011 BFGS: 56 12:34:08 -79.934473 0.002456 BFGS: 57 12:34:08 -79.934475 0.002367 BFGS: 58 12:34:08 -79.934476 0.001705 BFGS: 59 12:34:08 -79.934476 0.001826 BFGS: 60 12:34:09 -79.934476 0.001888 BFGS: 61 12:34:09 -79.934477 0.001915 BFGS: 62 12:34:09 -79.934477 0.001878 BFGS: 63 12:34:09 -79.934478 0.001919 BFGS: 64 12:34:09 -79.934479 0.001957 BFGS: 65 12:34:09 -79.934480 0.001605 BFGS: 66 12:34:09 -79.934480 0.001304 BFGS: 67 12:34:09 -79.934480 0.001130 BFGS: 68 12:34:10 -79.934481 0.000917 BFGS: 69 12:34:10 -79.934481 0.000528 BFGS: 70 12:34:10 -79.934481 0.000156 BFGS: 71 12:34:10 -79.934481 0.000021 BFGS: 72 12:34:10 -79.934481 0.000002 BFGS: 73 12:34:10 -79.934481 0.000000 BFGS: 74 12:34:10 -79.934481 0.000000 BFGS: 75 12:34:11 -79.934481 0.000000 BFGS: 76 12:34:11 -79.934481 0.000000 Minimization converged after 76 steps. Maximum force component: 4.144503833522626e-09 eV/Angstrom Maximum stress component: 1.4081483602376242e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.37298239 0.25 0.54293563] [0.12701761 0.75 0.04293563] [0.62701761 0.75 0.45706437] [0.87298239 0.25 0.95706437] [0.04831223 0.25 0.33415799] [0.45168777 0.75 0.83415799] [0.95168777 0.75 0.66584201] [0.54831223 0.25 0.16584201] [0.82533168 0.93182408 0.17401405] [0.67466832 0.06817592 0.67401405] [0.17466832 0.43182408 0.82598595] [0.32533168 0.56817592 0.32598595] [0.17466832 0.06817592 0.82598595] [0.32533168 0.93182408 0.32598595] [0.82533168 0.56817592 0.17401405] [0.67466832 0.43182408 0.67401405]] cellpar = Cell([[5.087805142116914, -7.205621551483808e-37, 0.0], [2.6762837520220783e-37, 6.669750064697294, 0.0], [0.0, 0.0, 4.469727243771558]]) forces = [[-2.04168672e-09 -4.11055084e-32 2.50587764e-09] [ 2.04168672e-09 -2.89154585e-46 2.50587764e-09] [ 2.04168672e-09 -2.89154585e-46 -2.50587764e-09] [-2.04168672e-09 2.05527542e-32 -2.50587764e-09] [ 2.28824513e-09 -3.24073505e-46 4.14450383e-09] [-2.28824513e-09 1.64422034e-31 4.14450383e-09] [-2.28824513e-09 -3.69949575e-31 -4.14450383e-09] [ 2.28824513e-09 3.28844067e-31 -4.14450383e-09] [ 3.81301428e-10 -2.60887628e-09 -1.05476271e-09] [-3.81301428e-10 2.60887628e-09 -1.05476271e-09] [-3.81301428e-10 -2.60887628e-09 1.05476271e-09] [ 3.81301428e-10 2.60887628e-09 1.05476271e-09] [-3.81301428e-10 2.60887628e-09 1.05476271e-09] [ 3.81301428e-10 -2.60887628e-09 1.05476271e-09] [ 3.81301428e-10 2.60887628e-09 -1.05476271e-09] [-3.81301428e-10 -2.60887628e-09 -1.05476271e-09]] stress = [ 1.67699369e-11 5.19254020e-11 -1.40814836e-10 0.00000000e+00 0.00000000e+00 2.90773447e-48] energy per atom = -4.99590507444615 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0