element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 16:44:53 -32.345701 0.656187 BFGS: 1 16:44:53 -32.363331 0.597715 BFGS: 2 16:44:53 -32.430334 0.299420 BFGS: 3 16:44:53 -32.454252 0.023028 BFGS: 4 16:44:53 -32.454401 0.000948 BFGS: 5 16:44:53 -32.454402 0.000003 BFGS: 6 16:44:53 -32.454402 0.000000 Minimization converged after 6 steps. Maximum force component: 5.721782722769332e-32 eV/Angstrom Maximum stress component: 3.60296325597116e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 8.29773534e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [3.91831450e-39 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.6420616338521965, 5.289008638244382e-33, 4.438464536475169e-33], [1.6802812233272795e-32, 4.6420616338521965, 5.273390773731485e-18], [-7.087661149661553e-33, 5.2733907737314986e-18, 4.6420616338521965]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.90726091e-32 -9.53630454e-33 -1.08332599e-50] [ 5.72178272e-32 9.53630454e-33 -4.76815227e-33] [-4.76815227e-33 3.81452182e-32 -4.76815227e-33] [ 2.38407613e-33 -3.81452182e-32 9.53630454e-33] [-1.90726091e-32 -7.45023792e-34 1.90726091e-32] [ 4.76815227e-33 -6.55620937e-33 -1.90726091e-32]] stress = [-3.60296326e-11 -3.60296326e-11 -3.60296326e-11 -2.03056436e-27 -8.28585906e-59 -1.21607420e-59] energy per atom = -4.056800207435526 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 16:44:55 -22.942634 3.139406 BFGS: 1 16:44:55 -23.365857 3.151153 BFGS: 2 16:44:55 -23.839254 3.160032 BFGS: 3 16:44:55 -24.313624 3.164049 BFGS: 4 16:44:56 -24.788202 3.162742 BFGS: 5 16:44:56 -25.262155 3.155616 BFGS: 6 16:44:56 -25.734570 3.142140 BFGS: 7 16:44:56 -26.204451 3.121744 BFGS: 8 16:44:56 -26.670717 3.093821 BFGS: 9 16:44:56 -27.132189 3.057718 BFGS: 10 16:44:56 -27.587588 3.012737 BFGS: 11 16:44:56 -28.035528 2.958131 BFGS: 12 16:44:56 -28.474506 2.893101 BFGS: 13 16:44:56 -28.902895 2.816795 BFGS: 14 16:44:56 -29.318935 2.728298 BFGS: 15 16:44:56 -29.720726 2.626635 BFGS: 16 16:44:56 -30.106216 2.510764 BFGS: 17 16:44:56 -30.473186 2.379433 BFGS: 18 16:44:56 -30.819162 2.230494 BFGS: 19 16:44:56 -31.141373 2.062332 BFGS: 20 16:44:56 -31.436822 1.873377 BFGS: 21 16:44:56 -31.702263 1.661944 BFGS: 22 16:44:56 -31.934191 1.426232 BFGS: 23 16:44:56 -32.128822 1.164308 BFGS: 24 16:44:56 -32.282070 0.874109 BFGS: 25 16:44:56 -32.389531 0.553423 BFGS: 26 16:44:56 -32.446455 0.199886 BFGS: 27 16:44:56 -32.454356 0.015487 BFGS: 28 16:44:56 -32.454402 0.000388 BFGS: 29 16:44:56 -32.454402 0.000001 BFGS: 30 16:44:56 -32.454402 0.000000 Minimization converged after 30 steps. Maximum force component: 1.5258087260866424e-31 eV/Angstrom Maximum stress component: 2.2661963122191206e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [4.13774011e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.642061633897286, -3.3512295355574455e-32, -1.4936951270415478e-32], [-5.924124259800701e-32, 4.642061633897286, -2.1422730931285514e-17], [1.0087702233238887e-32, -2.14227309312855e-17, 4.642061633897286]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.62904363e-32 2.38407613e-33 3.57611420e-33] [-7.62904363e-32 1.34104283e-33 -7.45023792e-34] [-1.95498379e-63 1.52580873e-31 -3.57611420e-33] [-5.96019034e-34 -1.52580873e-31 -1.19203807e-33] [-3.72511896e-35 -1.19203807e-33 7.62904363e-32] [-1.19203807e-33 3.52074061e-49 -7.62904363e-32]] stress = [-2.26619631e-12 -2.26619631e-12 -2.26619631e-12 -3.12131185e-29 -4.76669549e-35 -4.00135169e-52] energy per atom = -4.056800207435533 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0