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_001 ==== 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 15:23:52 -45.320861 7.122479 BFGS: 1 15:23:52 -46.038802 6.776800 BFGS: 2 15:23:52 -46.750798 6.436009 BFGS: 3 15:23:52 -47.476541 6.094270 BFGS: 4 15:23:52 -48.198161 5.754478 BFGS: 5 15:23:52 -48.909979 5.418162 BFGS: 6 15:23:52 -49.607400 5.086592 BFGS: 7 15:23:52 -50.286970 4.760735 BFGS: 8 15:23:52 -50.946275 4.441278 BFGS: 9 15:23:52 -51.583761 4.128680 BFGS: 10 15:23:52 -52.198539 4.112400 BFGS: 11 15:23:52 -52.790218 4.265857 BFGS: 12 15:23:52 -53.358756 4.388080 BFGS: 13 15:23:52 -53.904344 4.481465 BFGS: 14 15:23:52 -54.427314 4.547936 BFGS: 15 15:23:52 -54.928068 4.588990 BFGS: 16 15:23:52 -55.407024 4.605746 BFGS: 17 15:23:52 -55.864567 4.598964 BFGS: 18 15:23:52 -56.301060 4.569806 BFGS: 19 15:23:52 -56.716963 4.519688 BFGS: 20 15:23:52 -57.112623 4.448803 BFGS: 21 15:23:52 -57.488256 4.357147 BFGS: 22 15:23:52 -57.843957 4.244609 BFGS: 23 15:23:52 -58.179654 4.110975 BFGS: 24 15:23:52 -58.495083 3.955979 BFGS: 25 15:23:52 -58.789778 3.779319 BFGS: 26 15:23:53 -59.063055 3.580689 BFGS: 27 15:23:53 -59.314003 3.359805 BFGS: 28 15:23:53 -59.541477 3.116434 BFGS: 29 15:23:53 -59.744101 2.850406 BFGS: 30 15:23:53 -59.920283 2.561620 BFGS: 31 15:23:53 -60.068270 2.249998 BFGS: 32 15:23:53 -60.186281 1.915322 BFGS: 33 15:23:53 -60.272893 1.556688 BFGS: 34 15:23:53 -60.328507 1.170324 BFGS: 35 15:23:53 -60.357185 1.164869 BFGS: 36 15:23:53 -60.402568 1.217483 BFGS: 37 15:23:53 -60.469105 1.254625 BFGS: 38 15:23:53 -60.543052 1.277196 BFGS: 39 15:23:53 -60.622869 1.292687 BFGS: 40 15:23:53 -60.706865 1.304472 BFGS: 41 15:23:53 -60.793493 1.314446 BFGS: 42 15:23:53 -60.975200 1.246167 BFGS: 43 15:23:53 -61.111657 1.225057 BFGS: 44 15:23:53 -61.239944 1.212141 BFGS: 45 15:23:53 -61.373329 1.196614 BFGS: 46 15:23:53 -61.508454 1.181527 BFGS: 47 15:23:53 -61.646440 1.166014 BFGS: 48 15:23:53 -61.787143 1.150369 BFGS: 49 15:23:53 -61.930783 1.134541 BFGS: 50 15:23:53 -62.077475 1.118590 BFGS: 51 15:23:53 -62.227366 1.102531 BFGS: 52 15:23:53 -62.380588 1.086403 BFGS: 53 15:23:53 -62.537276 1.070226 BFGS: 54 15:23:53 -62.697549 1.054024 BFGS: 55 15:23:53 -62.861520 1.037821 BFGS: 56 15:23:53 -63.029286 1.021628 BFGS: 57 15:23:53 -63.200921 1.036151 BFGS: 58 15:23:54 -63.376476 1.072580 BFGS: 59 15:23:54 -63.555977 1.109039 BFGS: 60 15:23:54 -63.739411 1.145244 BFGS: 61 15:23:54 -63.926727 1.180877 BFGS: 62 15:23:54 -64.117835 1.215583 BFGS: 63 15:23:54 -64.312589 1.248977 BFGS: 64 15:23:54 -64.510791 1.280637 BFGS: 65 15:23:54 -64.712183 1.310101 BFGS: 66 15:23:54 -64.916441 1.336867 BFGS: 67 15:23:54 -65.123162 1.360388 BFGS: 68 15:23:54 -65.331866 1.380062 BFGS: 69 15:23:54 -65.541978 1.395221 BFGS: 70 15:23:54 -65.752826 1.405117 BFGS: 71 15:23:54 -65.963620 1.408898 BFGS: 72 15:23:54 -66.173681 1.405203 BFGS: 73 15:23:54 -66.382520 1.392008 BFGS: 74 15:23:54 -66.588616 1.368480 BFGS: 75 15:23:54 -66.790749 1.332892 BFGS: 76 15:23:54 -66.987189 1.283785 BFGS: 77 15:23:54 -67.176118 1.219299 BFGS: 78 15:23:54 -67.355307 1.137583 BFGS: 79 15:23:54 -67.522251 1.036567 BFGS: 80 15:23:54 -67.673985 0.914168 BFGS: 81 15:23:54 -67.807122 0.768203 BFGS: 82 15:23:54 -67.917712 0.596529 BFGS: 83 15:23:54 -68.001233 0.396998 BFGS: 84 15:23:54 -68.052405 0.167502 BFGS: 85 15:23:54 -68.065717 0.097383 BFGS: 86 15:23:54 -68.065910 0.082829 BFGS: 87 15:23:54 -68.065940 0.079692 BFGS: 88 15:23:54 -68.066474 0.075989 BFGS: 89 15:23:54 -68.067431 0.069675 BFGS: 90 15:23:55 -68.068668 0.041889 BFGS: 91 15:23:55 -68.069272 0.020994 BFGS: 92 15:23:55 -68.069384 0.005651 BFGS: 93 15:23:55 -68.069389 0.000493 BFGS: 94 15:23:55 -68.069389 0.000025 BFGS: 95 15:23:55 -68.069389 0.000002 BFGS: 96 15:23:55 -68.069389 0.000000 BFGS: 97 15:23:55 -68.069389 0.000000 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