element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:31:21 -45.320861 7.1225 BFGS: 1 14:31:21 -46.038802 6.7768 BFGS: 2 14:31:21 -46.750798 6.4360 BFGS: 3 14:31:21 -47.476541 6.0943 BFGS: 4 14:31:21 -48.198161 5.7545 BFGS: 5 14:31:21 -48.909979 5.4182 BFGS: 6 14:31:21 -49.607400 5.0866 BFGS: 7 14:31:21 -50.286970 4.7607 BFGS: 8 14:31:21 -50.946275 4.4413 BFGS: 9 14:31:21 -51.583761 4.1287 BFGS: 10 14:31:21 -52.198539 4.1124 BFGS: 11 14:31:21 -52.790218 4.2659 BFGS: 12 14:31:21 -53.358756 4.3881 BFGS: 13 14:31:21 -53.904344 4.4815 BFGS: 14 14:31:21 -54.427314 4.5479 BFGS: 15 14:31:21 -54.928068 4.5890 BFGS: 16 14:31:21 -55.407024 4.6057 BFGS: 17 14:31:21 -55.864567 4.5990 BFGS: 18 14:31:21 -56.301060 4.5698 BFGS: 19 14:31:21 -56.716963 4.5197 BFGS: 20 14:31:21 -57.112623 4.4488 BFGS: 21 14:31:21 -57.488256 4.3571 BFGS: 22 14:31:21 -57.843957 4.2446 BFGS: 23 14:31:21 -58.179654 4.1110 BFGS: 24 14:31:21 -58.495083 3.9560 BFGS: 25 14:31:21 -58.789778 3.7793 BFGS: 26 14:31:21 -59.063055 3.5807 BFGS: 27 14:31:21 -59.314003 3.3598 BFGS: 28 14:31:21 -59.541477 3.1164 BFGS: 29 14:31:21 -59.744101 2.8504 BFGS: 30 14:31:21 -59.920283 2.5616 BFGS: 31 14:31:21 -60.068270 2.2500 BFGS: 32 14:31:21 -60.186281 1.9153 BFGS: 33 14:31:21 -60.272893 1.5567 BFGS: 34 14:31:21 -60.328507 1.1703 BFGS: 35 14:31:21 -60.357185 1.1649 BFGS: 36 14:31:21 -60.402568 1.2175 BFGS: 37 14:31:21 -60.469105 1.2546 BFGS: 38 14:31:22 -60.543052 1.2772 BFGS: 39 14:31:22 -60.622869 1.2927 BFGS: 40 14:31:22 -60.706865 1.3045 BFGS: 41 14:31:22 -60.793493 1.3144 BFGS: 42 14:31:22 -60.975200 1.2462 BFGS: 43 14:31:22 -61.111657 1.2251 BFGS: 44 14:31:22 -61.239944 1.2121 BFGS: 45 14:31:22 -61.373329 1.1966 BFGS: 46 14:31:22 -61.508454 1.1815 BFGS: 47 14:31:22 -61.646440 1.1660 BFGS: 48 14:31:22 -61.787143 1.1504 BFGS: 49 14:31:22 -61.930783 1.1345 BFGS: 50 14:31:22 -62.077475 1.1186 BFGS: 51 14:31:22 -62.227366 1.1025 BFGS: 52 14:31:22 -62.380588 1.0864 BFGS: 53 14:31:22 -62.537276 1.0702 BFGS: 54 14:31:22 -62.697549 1.0540 BFGS: 55 14:31:22 -62.861520 1.0378 BFGS: 56 14:31:22 -63.029286 1.0216 BFGS: 57 14:31:22 -63.200921 1.0362 BFGS: 58 14:31:22 -63.376476 1.0726 BFGS: 59 14:31:22 -63.555977 1.1090 BFGS: 60 14:31:22 -63.739411 1.1452 BFGS: 61 14:31:22 -63.926727 1.1809 BFGS: 62 14:31:22 -64.117835 1.2156 BFGS: 63 14:31:22 -64.312589 1.2490 BFGS: 64 14:31:22 -64.510791 1.2806 BFGS: 65 14:31:22 -64.712183 1.3101 BFGS: 66 14:31:22 -64.916441 1.3369 BFGS: 67 14:31:22 -65.123162 1.3604 BFGS: 68 14:31:22 -65.331866 1.3801 BFGS: 69 14:31:22 -65.541978 1.3952 BFGS: 70 14:31:22 -65.752826 1.4051 BFGS: 71 14:31:22 -65.963620 1.4089 BFGS: 72 14:31:22 -66.173681 1.4052 BFGS: 73 14:31:22 -66.382520 1.3920 BFGS: 74 14:31:22 -66.588616 1.3685 BFGS: 75 14:31:22 -66.790749 1.3329 BFGS: 76 14:31:22 -66.987189 1.2838 BFGS: 77 14:31:22 -67.176118 1.2193 BFGS: 78 14:31:22 -67.355307 1.1376 BFGS: 79 14:31:22 -67.522251 1.0366 BFGS: 80 14:31:22 -67.673985 0.9142 BFGS: 81 14:31:22 -67.807122 0.7682 BFGS: 82 14:31:22 -67.917712 0.5965 BFGS: 83 14:31:22 -68.001233 0.3970 BFGS: 84 14:31:22 -68.052405 0.1675 BFGS: 85 14:31:22 -68.065717 0.0974 BFGS: 86 14:31:22 -68.065910 0.0828 BFGS: 87 14:31:22 -68.065940 0.0797 BFGS: 88 14:31:22 -68.066474 0.0760 BFGS: 89 14:31:22 -68.067431 0.0697 BFGS: 90 14:31:22 -68.068668 0.0419 BFGS: 91 14:31:22 -68.069272 0.0210 BFGS: 92 14:31:22 -68.069384 0.0057 BFGS: 93 14:31:22 -68.069389 0.0005 BFGS: 94 14:31:22 -68.069389 0.0000 BFGS: 95 14:31:22 -68.069389 0.0000 BFGS: 96 14:31:22 -68.069389 0.0000 BFGS: 97 14:31:22 -68.069389 0.0000 Minimization converged after 97 steps. Maximum force component: 3.987014607353955e-10 eV/Angstrom Maximum stress component: 5.6461105846999714e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.52159326e-30 9.56412026e-30 2.50000000e-01] [2.23821863e-29 3.82564810e-29 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.35939029e-01] [6.66666667e-01 3.33333333e-01 3.35939029e-01] [6.66666667e-01 3.33333333e-01 1.64060971e-01] [3.33333333e-01 6.66666667e-01 6.64060971e-01] [3.33333333e-01 6.66666667e-01 1.84869189e-01] [6.66666667e-01 3.33333333e-01 6.84869189e-01] [6.66666667e-01 3.33333333e-01 8.15130811e-01] [3.33333333e-01 6.66666667e-01 3.15130811e-01]] cellpar = Cell([[2.666753077930723, -1.7600875215715695e-17, -5.704762273215239e-16], [-1.3333765389653616, 2.3094759111083545, -7.479733354472287e-15], [-6.166143373114768e-15, -1.0489570839308415e-13, 26.771062209406786]]) forces = [[ 5.06690567e-47 8.61959620e-46 -2.19985879e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.01338113e-46 1.72391924e-45 -4.39971758e-31] [-2.02676227e-46 -3.44783848e-45 8.79943515e-31] [-9.18264200e-26 -1.56221312e-24 3.98701461e-10] [-9.18350101e-26 -1.56220857e-24 3.98701461e-10] [ 9.18271212e-26 1.56221251e-24 -3.98701461e-10] [ 9.18407952e-26 1.56220948e-24 -3.98701461e-10] [-9.04305145e-26 -1.53832470e-24 3.92605004e-10] [-9.04253867e-26 -1.53832690e-24 3.92605004e-10] [ 9.04323990e-26 1.53832204e-24 -3.92605004e-10] [ 9.04280163e-26 1.53832538e-24 -3.92605004e-10]] stress = [ 3.18503432e-13 3.18503432e-13 -5.64611058e-12 -6.17491968e-26 7.50995332e-26 -1.21008095e-28] energy per atom = -5.672449095202083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0