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 16:48:25 -45.320861 7.122479 BFGS: 1 16:48:25 -46.038802 6.776800 BFGS: 2 16:48:25 -46.750798 6.436009 BFGS: 3 16:48:25 -47.476541 6.094270 BFGS: 4 16:48:25 -48.198161 5.754478 BFGS: 5 16:48:25 -48.909979 5.418162 BFGS: 6 16:48:25 -49.607400 5.086592 BFGS: 7 16:48:25 -50.286970 4.760735 BFGS: 8 16:48:25 -50.946275 4.441278 BFGS: 9 16:48:25 -51.583761 4.128680 BFGS: 10 16:48:25 -52.198539 4.112400 BFGS: 11 16:48:25 -52.790218 4.265857 BFGS: 12 16:48:25 -53.358756 4.388080 BFGS: 13 16:48:25 -53.904344 4.481465 BFGS: 14 16:48:25 -54.427314 4.547936 BFGS: 15 16:48:25 -54.928068 4.588990 BFGS: 16 16:48:25 -55.407024 4.605746 BFGS: 17 16:48:25 -55.864567 4.598964 BFGS: 18 16:48:25 -56.301060 4.569806 BFGS: 19 16:48:25 -56.716963 4.519688 BFGS: 20 16:48:25 -57.112623 4.448803 BFGS: 21 16:48:25 -57.488256 4.357147 BFGS: 22 16:48:25 -57.843957 4.244609 BFGS: 23 16:48:25 -58.179654 4.110975 BFGS: 24 16:48:25 -58.495083 3.955979 BFGS: 25 16:48:26 -58.789778 3.779319 BFGS: 26 16:48:26 -59.063055 3.580689 BFGS: 27 16:48:26 -59.314003 3.359805 BFGS: 28 16:48:26 -59.541477 3.116434 BFGS: 29 16:48:26 -59.744101 2.850406 BFGS: 30 16:48:26 -59.920283 2.561620 BFGS: 31 16:48:26 -60.068270 2.249998 BFGS: 32 16:48:26 -60.186281 1.915322 BFGS: 33 16:48:26 -60.272893 1.556688 BFGS: 34 16:48:26 -60.328507 1.170324 BFGS: 35 16:48:26 -60.357185 1.164869 BFGS: 36 16:48:26 -60.402568 1.217483 BFGS: 37 16:48:26 -60.469105 1.254625 BFGS: 38 16:48:26 -60.543052 1.277196 BFGS: 39 16:48:26 -60.622869 1.292687 BFGS: 40 16:48:26 -60.706865 1.304472 BFGS: 41 16:48:26 -60.793493 1.314446 BFGS: 42 16:48:26 -60.975200 1.246167 BFGS: 43 16:48:26 -61.111657 1.225057 BFGS: 44 16:48:26 -61.239944 1.212141 BFGS: 45 16:48:26 -61.373329 1.196614 BFGS: 46 16:48:26 -61.508454 1.181527 BFGS: 47 16:48:26 -61.646440 1.166014 BFGS: 48 16:48:26 -61.787143 1.150369 BFGS: 49 16:48:26 -61.930783 1.134541 BFGS: 50 16:48:26 -62.077475 1.118590 BFGS: 51 16:48:26 -62.227366 1.102531 BFGS: 52 16:48:26 -62.380588 1.086403 BFGS: 53 16:48:26 -62.537276 1.070226 BFGS: 54 16:48:26 -62.697549 1.054024 BFGS: 55 16:48:26 -62.861520 1.037821 BFGS: 56 16:48:26 -63.029286 1.021628 BFGS: 57 16:48:26 -63.200921 1.036151 BFGS: 58 16:48:27 -63.376476 1.072580 BFGS: 59 16:48:27 -63.555977 1.109039 BFGS: 60 16:48:27 -63.739411 1.145244 BFGS: 61 16:48:27 -63.926727 1.180877 BFGS: 62 16:48:27 -64.117835 1.215583 BFGS: 63 16:48:27 -64.312589 1.248977 BFGS: 64 16:48:27 -64.510791 1.280637 BFGS: 65 16:48:27 -64.712183 1.310101 BFGS: 66 16:48:27 -64.916441 1.336867 BFGS: 67 16:48:27 -65.123162 1.360388 BFGS: 68 16:48:27 -65.331866 1.380062 BFGS: 69 16:48:27 -65.541978 1.395221 BFGS: 70 16:48:27 -65.752826 1.405117 BFGS: 71 16:48:27 -65.963620 1.408898 BFGS: 72 16:48:27 -66.173681 1.405203 BFGS: 73 16:48:27 -66.382520 1.392008 BFGS: 74 16:48:27 -66.588616 1.368480 BFGS: 75 16:48:27 -66.790749 1.332892 BFGS: 76 16:48:27 -66.987189 1.283785 BFGS: 77 16:48:27 -67.176118 1.219299 BFGS: 78 16:48:27 -67.355307 1.137583 BFGS: 79 16:48:27 -67.522251 1.036567 BFGS: 80 16:48:27 -67.673985 0.914168 BFGS: 81 16:48:27 -67.807122 0.768203 BFGS: 82 16:48:27 -67.917712 0.596529 BFGS: 83 16:48:27 -68.001233 0.396998 BFGS: 84 16:48:27 -68.052405 0.167502 BFGS: 85 16:48:27 -68.065717 0.097383 BFGS: 86 16:48:27 -68.065910 0.082829 BFGS: 87 16:48:27 -68.065940 0.079692 BFGS: 88 16:48:27 -68.066474 0.075989 BFGS: 89 16:48:27 -68.067431 0.069675 BFGS: 90 16:48:27 -68.068668 0.041889 BFGS: 91 16:48:27 -68.069272 0.020994 BFGS: 92 16:48:28 -68.069384 0.005651 BFGS: 93 16:48:28 -68.069389 0.000493 BFGS: 94 16:48:28 -68.069389 0.000025 BFGS: 95 16:48:28 -68.069389 0.000002 BFGS: 96 16:48:28 -68.069389 0.000000 BFGS: 97 16:48:28 -68.069389 0.000000 Minimization converged after 97 steps. Maximum force component: 3.9868805479237324e-10 eV/Angstrom Maximum stress component: 5.646584631308906e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.20128104e-31 1.36630289e-30 2.50000000e-01] [5.39125826e-30 1.09304232e-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([[2.6667530779307285, 1.787014225012889e-17, 1.328152659594813e-16], [-1.3333765389653642, 2.309475911108349, 8.197018349393018e-15], [1.9365356678398224e-15, 1.1309963318079232e-13, 26.771062209405443]]) forces = [[ 3.50616208e-30 -1.21457017e-30 2.19985879e-31] [-4.38270260e-31 7.59106357e-31 2.69429471e-45] [ 3.50616208e-30 -4.85828069e-30 -1.72085619e-44] [-1.13950268e-30 7.59106357e-31 2.65937046e-45] [ 2.88363521e-26 1.68433755e-24 3.98688055e-10] [ 2.88423125e-26 1.68433451e-24 3.98688055e-10] [-2.88362644e-26 -1.68433891e-24 -3.98688055e-10] [-2.88412607e-26 -1.68433512e-24 -3.98688055e-10] [ 2.83992018e-26 1.65851752e-24 3.92576943e-10] [ 2.83985006e-26 1.65851874e-24 3.92576943e-10] [-2.83985006e-26 -1.65851874e-24 -3.92576943e-10] [-2.83976459e-26 -1.65852022e-24 -3.92576943e-10]] stress = [ 3.18277182e-13 3.18277182e-13 -5.64658463e-12 2.74187642e-26 -1.45675876e-26 4.16640507e-29] energy per atom = -5.672449095202082 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0