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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 09:10:20 -192.803808 11.5368 BFGS: 1 09:10:20 -194.484673 11.1551 BFGS: 2 09:10:20 -195.958206 10.7829 BFGS: 3 09:10:20 -197.341888 10.4173 BFGS: 4 09:10:20 -198.661261 10.0385 BFGS: 5 09:10:20 -199.922762 9.6524 BFGS: 6 09:10:20 -201.119048 9.2498 BFGS: 7 09:10:20 -202.243062 8.8399 BFGS: 8 09:10:20 -203.295745 8.4160 BFGS: 9 09:10:20 -204.274618 8.0139 BFGS: 10 09:10:20 -205.178834 7.5893 BFGS: 11 09:10:20 -206.010014 7.1425 BFGS: 12 09:10:20 -206.766042 6.6670 BFGS: 13 09:10:20 -207.448239 6.1775 BFGS: 14 09:10:20 -208.057580 5.6467 BFGS: 15 09:10:20 -208.595065 5.1017 BFGS: 16 09:10:20 -209.060720 4.5200 BFGS: 17 09:10:20 -209.456561 3.9181 BFGS: 18 09:10:20 -209.782649 3.2731 BFGS: 19 09:10:20 -210.041203 2.6181 BFGS: 20 09:10:20 -210.233148 1.9151 BFGS: 21 09:10:20 -210.361934 1.2240 BFGS: 22 09:10:20 -210.430291 0.4899 BFGS: 23 09:10:20 -210.447017 0.7392 BFGS: 24 09:10:20 -210.454413 0.6862 BFGS: 25 09:10:20 -210.463019 0.5270 BFGS: 26 09:10:20 -210.479117 0.1504 BFGS: 27 09:10:20 -210.480432 0.0884 BFGS: 28 09:10:20 -210.480708 0.0897 BFGS: 29 09:10:20 -210.481303 0.0766 BFGS: 30 09:10:20 -210.482104 0.1225 BFGS: 31 09:10:20 -210.482733 0.0930 BFGS: 32 09:10:20 -210.482965 0.0301 BFGS: 33 09:10:20 -210.483006 0.0056 BFGS: 34 09:10:20 -210.483011 0.0040 BFGS: 35 09:10:20 -210.483012 0.0015 BFGS: 36 09:10:21 -210.483012 0.0002 BFGS: 37 09:10:21 -210.483012 0.0000 BFGS: 38 09:10:21 -210.483012 0.0000 BFGS: 39 09:10:21 -210.483012 0.0000 BFGS: 40 09:10:21 -210.483012 0.0000 BFGS: 41 09:10:21 -210.483012 0.0000 BFGS: 42 09:10:21 -210.483012 0.0000 Minimization converged after 42 steps. Maximum force component: 9.726941200898736e-09 eV/Angstrom Maximum stress component: 3.347246301992982e-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 = [[0.88158806 0.25 0.55952515] [0.61841194 0.75 0.05952515] [0.11841194 0.75 0.44047485] [0.38158806 0.25 0.94047485] [0.0285514 0.25 0.13204291] [0.4714486 0.75 0.63204291] [0.9714486 0.75 0.86795709] [0.5285514 0.25 0.36795709] [0.8172753 0.9407744 0.34704943] [0.6827247 0.0592256 0.84704943] [0.1827247 0.4407744 0.65295057] [0.3172753 0.5592256 0.15295057] [0.1827247 0.0592256 0.65295057] [0.3172753 0.9407744 0.15295057] [0.8172753 0.5592256 0.34704943] [0.6827247 0.4407744 0.84704943]] cellpar = Cell([[5.206732963646588, -4.0866673317610276e-36, 0.0], [4.5197458023809984e-36, 6.507648417782872, 0.0], [0.0, 0.0, 4.438984717184038]]) forces = [[ 9.72694120e-09 1.28340736e-30 -3.92331774e-09] [-9.72694120e-09 7.63449424e-45 -3.92331774e-09] [-9.72694120e-09 7.63449424e-45 3.92331774e-09] [ 9.72694120e-09 -5.13362942e-30 3.92331774e-09] [ 3.80825553e-10 6.41703678e-30 7.54364426e-10] [-3.80825553e-10 2.98902854e-46 7.54364426e-10] [-3.80825553e-10 2.98902854e-46 -7.54364426e-10] [ 3.80825553e-10 -6.41703678e-30 -7.54364426e-10] [-6.02906401e-09 4.87969326e-09 -7.25271520e-10] [ 6.02906401e-09 -4.87969326e-09 -7.25271520e-10] [ 6.02906401e-09 4.87969326e-09 7.25271520e-10] [-6.02906401e-09 -4.87969326e-09 7.25271520e-10] [ 6.02906401e-09 -4.87969326e-09 7.25271520e-10] [-6.02906401e-09 4.87969326e-09 7.25271520e-10] [-6.02906401e-09 -4.87969326e-09 -7.25271520e-10] [ 6.02906401e-09 4.87969326e-09 -7.25271520e-10]] stress = [-3.34724630e-10 -6.67114144e-12 1.99602729e-10 0.00000000e+00 0.00000000e+00 2.25237901e-46] energy per atom = -13.15518826204261 =============================================== ==== 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 09:10:22 -181.590467 10.5365 BFGS: 1 09:10:22 -183.905272 10.7772 BFGS: 2 09:10:22 -185.734919 10.9350 BFGS: 3 09:10:22 -187.330439 10.9294 BFGS: 4 09:10:22 -188.829479 10.9094 BFGS: 5 09:10:22 -190.251426 10.8526 BFGS: 6 09:10:22 -191.618543 10.7738 BFGS: 7 09:10:22 -192.937777 10.6778 BFGS: 8 09:10:22 -194.213475 10.5617 BFGS: 9 09:10:22 -195.445756 10.4266 BFGS: 10 09:10:22 -196.633513 10.2740 BFGS: 11 09:10:22 -197.773777 10.0995 BFGS: 12 09:10:22 -198.863785 9.9079 BFGS: 13 09:10:22 -199.900758 9.6913 BFGS: 14 09:10:22 -200.883442 9.4555 BFGS: 15 09:10:22 -201.809853 9.1945 BFGS: 16 09:10:22 -202.680792 8.9268 BFGS: 17 09:10:22 -203.496142 8.6336 BFGS: 18 09:10:22 -204.257994 8.3199 BFGS: 19 09:10:22 -204.966857 7.9861 BFGS: 20 09:10:22 -205.624010 7.6362 BFGS: 21 09:10:22 -206.231263 7.2720 BFGS: 22 09:10:22 -206.790230 6.8976 BFGS: 23 09:10:22 -207.302228 6.5028 BFGS: 24 09:10:22 -207.769196 6.0991 BFGS: 25 09:10:22 -208.192283 5.6747 BFGS: 26 09:10:22 -208.573414 5.2517 BFGS: 27 09:10:22 -208.913655 4.7975 BFGS: 28 09:10:23 -209.213809 4.3279 BFGS: 29 09:10:23 -209.475371 3.8458 BFGS: 30 09:10:23 -209.699165 3.3467 BFGS: 31 09:10:23 -209.886942 2.8342 BFGS: 32 09:10:23 -210.039626 2.3041 BFGS: 33 09:10:23 -210.159683 1.7784 BFGS: 34 09:10:23 -210.247709 1.2125 BFGS: 35 09:10:23 -210.307613 0.7035 BFGS: 36 09:10:23 -210.343330 0.9618 BFGS: 37 09:10:23 -210.363111 1.1855 BFGS: 38 09:10:23 -210.380145 1.1324 BFGS: 39 09:10:23 -210.415566 0.9311 BFGS: 40 09:10:23 -210.446649 0.6095 BFGS: 41 09:10:23 -210.466184 0.2786 BFGS: 42 09:10:23 -210.473922 0.2480 BFGS: 43 09:10:23 -210.476547 0.2592 BFGS: 44 09:10:23 -210.480138 0.2115 BFGS: 45 09:10:23 -210.481368 0.1510 BFGS: 46 09:10:23 -210.482252 0.0800 BFGS: 47 09:10:23 -210.482706 0.0727 BFGS: 48 09:10:23 -210.482929 0.0468 BFGS: 49 09:10:23 -210.482995 0.0203 BFGS: 50 09:10:23 -210.483009 0.0051 BFGS: 51 09:10:23 -210.483012 0.0013 BFGS: 52 09:10:23 -210.483012 0.0004 BFGS: 53 09:10:23 -210.483012 0.0000 BFGS: 54 09:10:23 -210.483012 0.0000 BFGS: 55 09:10:23 -210.483012 0.0000 BFGS: 56 09:10:23 -210.483012 0.0000 BFGS: 57 09:10:23 -210.483012 0.0000 BFGS: 58 09:10:23 -210.483012 0.0000 Minimization converged after 58 steps. Maximum force component: 6.1938637516234895e-09 eV/Angstrom Maximum stress component: 1.384468514991918e-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 = [[0.38158806 0.25 0.55952515] [0.11841194 0.75 0.05952515] [0.61841194 0.75 0.44047485] [0.88158806 0.25 0.94047485] [0.0285514 0.25 0.36795709] [0.4714486 0.75 0.86795709] [0.9714486 0.75 0.63204291] [0.5285514 0.25 0.13204291] [0.8172753 0.9407744 0.15295057] [0.6827247 0.0592256 0.65295057] [0.1827247 0.4407744 0.84704943] [0.3172753 0.5592256 0.34704943] [0.1827247 0.0592256 0.84704943] [0.3172753 0.9407744 0.34704943] [0.8172753 0.5592256 0.15295057] [0.6827247 0.4407744 0.65295057]] cellpar = Cell([[5.206732963789453, -4.268151778530756e-36, 0.0], [3.3307097674333033e-36, 6.507648417610015, 0.0], [0.0, 0.0, 4.438984717115488]]) forces = [[-1.49149162e-09 -7.05874045e-30 -1.57177558e-09] [ 1.49149162e-09 -1.22263090e-45 -1.57177558e-09] [ 1.49149162e-09 -5.13362942e-30 1.57177558e-09] [-1.49149162e-09 -5.77533310e-30 1.57177558e-09] [ 1.97988209e-09 -1.62298265e-45 -6.19386375e-09] [-1.97988209e-09 1.62298265e-45 -6.19386375e-09] [-1.97988209e-09 1.62298265e-45 6.19386375e-09] [ 1.97988209e-09 -1.62298265e-45 6.19386375e-09] [ 1.86294413e-09 -8.56887489e-10 2.49985237e-09] [-1.86294413e-09 8.56887489e-10 2.49985237e-09] [-1.86294413e-09 -8.56887489e-10 -2.49985237e-09] [ 1.86294413e-09 8.56887489e-10 -2.49985237e-09] [-1.86294413e-09 8.56887489e-10 -2.49985237e-09] [ 1.86294413e-09 -8.56887489e-10 -2.49985237e-09] [ 1.86294413e-09 8.56887489e-10 2.49985237e-09] [-1.86294413e-09 -8.56887489e-10 2.49985237e-09]] stress = [-1.38446851e-10 -1.95876126e-11 -1.17663504e-11 0.00000000e+00 0.00000000e+00 -4.65630096e-32] energy per atom = -13.15518826204266 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0