element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:38:21 -311.159959 1.8124 BFGS: 1 15:38:21 -311.254342 1.5243 BFGS: 2 15:38:21 -311.576885 0.2616 BFGS: 3 15:38:21 -311.582963 0.1317 BFGS: 4 15:38:21 -311.586520 0.1219 BFGS: 5 15:38:21 -311.588666 0.1679 BFGS: 6 15:38:21 -311.591883 0.1191 BFGS: 7 15:38:21 -311.595884 0.1059 BFGS: 8 15:38:21 -311.598634 0.1241 BFGS: 9 15:38:21 -311.601108 0.0982 BFGS: 10 15:38:21 -311.603151 0.0906 BFGS: 11 15:38:22 -311.604902 0.0945 BFGS: 12 15:38:22 -311.608381 0.0904 BFGS: 13 15:38:22 -311.615172 0.1226 BFGS: 14 15:38:22 -311.621915 0.0984 BFGS: 15 15:38:22 -311.625563 0.0563 BFGS: 16 15:38:22 -311.626512 0.0285 BFGS: 17 15:38:22 -311.627102 0.0221 BFGS: 18 15:38:22 -311.627267 0.0099 BFGS: 19 15:38:22 -311.627297 0.0099 BFGS: 20 15:38:22 -311.627301 0.0100 BFGS: 21 15:38:22 -311.627306 0.0100 BFGS: 22 15:38:22 -311.627316 0.0099 BFGS: 23 15:38:22 -311.627331 0.0094 BFGS: 24 15:38:22 -311.627353 0.0086 BFGS: 25 15:38:22 -311.627384 0.0073 BFGS: 26 15:38:22 -311.627433 0.0095 BFGS: 27 15:38:22 -311.627499 0.0118 BFGS: 28 15:38:22 -311.627559 0.0089 BFGS: 29 15:38:22 -311.627585 0.0033 BFGS: 30 15:38:22 -311.627589 0.0007 BFGS: 31 15:38:22 -311.627589 0.0001 BFGS: 32 15:38:22 -311.627589 0.0000 BFGS: 33 15:38:22 -311.627589 0.0000 BFGS: 34 15:38:22 -311.627589 0.0000 BFGS: 35 15:38:22 -311.627589 0.0000 BFGS: 36 15:38:22 -311.627589 0.0000 Minimization converged after 36 steps. Maximum force component: 2.731834936889269e-09 eV/Angstrom Maximum stress component: 2.3127946916880095e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.57125758e-34 3.18337269e-01] [0.00000000e+00 0.00000000e+00 8.18337269e-01] [6.55494336e-35 0.00000000e+00 6.81662731e-01] [0.00000000e+00 8.81144863e-35 1.81662731e-01] [3.33333333e-01 6.66666667e-01 3.19354425e-01] [6.66666667e-01 3.33333333e-01 8.19354425e-01] [6.66666667e-01 3.33333333e-01 6.80645575e-01] [3.33333333e-01 6.66666667e-01 1.80645575e-01] [5.33354792e-01 6.67095844e-02 2.50000000e-01] [9.33290416e-01 4.66645208e-01 2.50000000e-01] [5.33354792e-01 4.66645208e-01 2.50000000e-01] [4.66645208e-01 9.33290416e-01 7.50000000e-01] [6.67095844e-02 5.33354792e-01 7.50000000e-01] [4.66645208e-01 5.33354792e-01 7.50000000e-01] [7.97817251e-01 5.95634502e-01 2.50000000e-01] [4.04365498e-01 2.02182749e-01 2.50000000e-01] [7.97817251e-01 2.02182749e-01 2.50000000e-01] [2.02182749e-01 4.04365498e-01 7.50000000e-01] [5.95634502e-01 7.97817251e-01 7.50000000e-01] [2.02182749e-01 7.97817251e-01 7.50000000e-01] [5.42314665e-01 8.46293299e-02 6.35565813e-01] [9.15370670e-01 4.57685335e-01 6.35565813e-01] [5.42314665e-01 4.57685335e-01 6.35565813e-01] [4.57685335e-01 9.15370670e-01 1.35565813e-01] [8.46293299e-02 5.42314665e-01 1.35565813e-01] [4.57685335e-01 5.42314665e-01 1.35565813e-01] [8.46293299e-02 5.42314665e-01 3.64434187e-01] [4.57685335e-01 9.15370670e-01 3.64434187e-01] [4.57685335e-01 5.42314665e-01 3.64434187e-01] [9.15370670e-01 4.57685335e-01 8.64434187e-01] [5.42314665e-01 8.46293299e-02 8.64434187e-01] [5.42314665e-01 4.57685335e-01 8.64434187e-01] [8.76383043e-01 7.52766086e-01 1.39051499e-01] [2.47233914e-01 1.23616957e-01 1.39051499e-01] [8.76383043e-01 1.23616957e-01 1.39051499e-01] [1.23616957e-01 2.47233914e-01 6.39051499e-01] [7.52766086e-01 8.76383043e-01 6.39051499e-01] [1.23616957e-01 8.76383043e-01 6.39051499e-01] [7.52766086e-01 8.76383043e-01 8.60948501e-01] [1.23616957e-01 2.47233914e-01 8.60948501e-01] [1.23616957e-01 8.76383043e-01 8.60948501e-01] [2.47233914e-01 1.23616957e-01 3.60948501e-01] [8.76383043e-01 7.52766086e-01 3.60948501e-01] [8.76383043e-01 1.23616957e-01 3.60948501e-01] [2.79175956e-01 9.49580077e-01 6.47813289e-02] [5.04199232e-02 3.29595879e-01 6.47813289e-02] [6.70404121e-01 7.20824044e-01 6.47813289e-02] [7.20824044e-01 5.04199232e-02 5.64781329e-01] [9.49580077e-01 6.70404121e-01 5.64781329e-01] [3.29595879e-01 2.79175956e-01 5.64781329e-01] [9.49580077e-01 2.79175956e-01 9.35218671e-01] [3.29595879e-01 5.04199232e-02 9.35218671e-01] [7.20824044e-01 6.70404121e-01 9.35218671e-01] [5.04199232e-02 7.20824044e-01 4.35218671e-01] [6.70404121e-01 9.49580077e-01 4.35218671e-01] [2.79175956e-01 3.29595879e-01 4.35218671e-01] [7.20824044e-01 5.04199232e-02 9.35218671e-01] [9.49580077e-01 6.70404121e-01 9.35218671e-01] [3.29595879e-01 2.79175956e-01 9.35218671e-01] [2.79175956e-01 9.49580077e-01 4.35218671e-01] [5.04199232e-02 3.29595879e-01 4.35218671e-01] [6.70404121e-01 7.20824044e-01 4.35218671e-01] [5.04199232e-02 7.20824044e-01 6.47813289e-02] [6.70404121e-01 9.49580077e-01 6.47813289e-02] [2.79175956e-01 3.29595879e-01 6.47813289e-02] [9.49580077e-01 2.79175956e-01 5.64781329e-01] [3.29595879e-01 5.04199232e-02 5.64781329e-01] [7.20824044e-01 6.70404121e-01 5.64781329e-01]] cellpar = Cell([[10.376889777714378, 1.288939964064312e-17, -3.990816896630782e-38], [-5.188444888857189, 8.986650159771694, 9.654653760030502e-38], [-1.286038257185377e-37, -1.153892623951088e-36, 17.001548989969248]]) forces = [[ 2.72864089e-30 4.72614465e-30 -7.61707961e-10] [-3.41080111e-30 1.18153616e-30 -7.61707961e-10] [-2.72864089e-30 -5.50863215e-47 7.61707961e-10] [ 7.63180040e-47 -4.72614465e-30 7.61707961e-10] [-4.09296133e-30 4.72614465e-30 -1.10199314e-09] [ 3.10169726e-30 -5.37229724e-30 -1.10199314e-09] [ 7.67430250e-30 8.86152122e-31 1.10199314e-09] [-5.45728178e-30 -8.15707407e-47 1.10199314e-09] [ 7.16208022e-26 6.84470933e-10 5.83368740e-48] [-5.92769216e-10 -3.42235467e-10 -6.37130364e-49] [ 5.92769216e-10 -3.42235467e-10 -5.19655704e-48] [-7.16208022e-26 -6.84470933e-10 -5.83368740e-48] [ 5.92769216e-10 3.42235467e-10 6.37130364e-49] [-5.92769216e-10 3.42235467e-10 5.19655704e-48] [-5.55126983e-25 -2.73183494e-09 -2.32831963e-47] [ 2.36583845e-09 1.36591747e-09 2.54289102e-48] [-2.36583845e-09 1.36591747e-09 -1.39706847e-31] [ 5.55126983e-25 2.73183494e-09 2.32831963e-47] [-2.36583845e-09 -1.36591747e-09 -2.54289102e-48] [ 2.36583845e-09 -1.36591747e-09 -2.07403052e-47] [ 7.96096452e-26 3.96654465e-10 9.24251869e-10] [-3.43512844e-10 -1.98327233e-10 9.24251869e-10] [ 3.43512844e-10 -1.98327233e-10 9.24251869e-10] [ 6.49976157e-26 -3.96654465e-10 9.24251869e-10] [ 3.43512844e-10 1.98327233e-10 9.24251869e-10] [-3.43512844e-10 1.98327233e-10 9.24251869e-10] [ 3.43512844e-10 1.98327233e-10 -9.24251869e-10] [-7.96096452e-26 -3.96654465e-10 -9.24251869e-10] [-3.43512844e-10 1.98327233e-10 -9.24251869e-10] [-3.43512844e-10 -1.98327233e-10 -9.24251869e-10] [-6.49976157e-26 3.96654465e-10 -9.24251869e-10] [ 3.43512844e-10 -1.98327233e-10 -9.24251869e-10] [-1.29992184e-25 7.24220627e-10 -8.69847375e-10] [-6.27193461e-10 -3.62110313e-10 -8.69847375e-10] [ 6.27193461e-10 -3.62110313e-10 -8.69847375e-10] [-1.59222338e-25 -7.24220627e-10 -8.69847375e-10] [ 6.27193461e-10 3.62110313e-10 -8.69847375e-10] [-6.27193461e-10 3.62110313e-10 -8.69847375e-10] [ 6.27193461e-10 3.62110313e-10 8.69847375e-10] [-4.12597333e-27 -7.24220627e-10 8.69847375e-10] [-6.27193461e-10 3.62110313e-10 8.69847375e-10] [-6.27193461e-10 -3.62110313e-10 8.69847375e-10] [ 4.12597333e-27 7.24220627e-10 8.69847375e-10] [ 6.27193461e-10 -3.62110313e-10 8.69847375e-10] [-8.62597369e-10 -6.47392171e-10 -1.42607447e-09] [ 9.91956751e-10 -4.23335149e-10 -1.42607447e-09] [-1.29359382e-10 1.07072732e-09 -1.42607447e-09] [ 8.62597369e-10 6.47392171e-10 -1.42607447e-09] [-9.91956751e-10 4.23335149e-10 -1.42607447e-09] [ 1.29359382e-10 -1.07072732e-09 -1.42607447e-09] [-1.29359382e-10 -1.07072732e-09 1.42607447e-09] [-8.62597369e-10 6.47392171e-10 1.42607447e-09] [ 9.91956751e-10 4.23335149e-10 1.42607447e-09] [ 1.29359382e-10 1.07072732e-09 1.42607447e-09] [ 8.62597369e-10 -6.47392171e-10 1.42607447e-09] [-9.91956751e-10 -4.23335149e-10 1.42607447e-09] [ 8.62597369e-10 6.47392171e-10 1.42607447e-09] [-9.91956751e-10 4.23335149e-10 1.42607447e-09] [ 1.29359382e-10 -1.07072732e-09 1.42607447e-09] [-8.62597369e-10 -6.47392171e-10 1.42607447e-09] [ 9.91956751e-10 -4.23335149e-10 1.42607447e-09] [-1.29359382e-10 1.07072732e-09 1.42607447e-09] [ 1.29359382e-10 1.07072732e-09 -1.42607447e-09] [ 8.62597369e-10 -6.47392171e-10 -1.42607447e-09] [-9.91956751e-10 -4.23335149e-10 -1.42607447e-09] [-1.29359382e-10 -1.07072732e-09 -1.42607447e-09] [-8.62597369e-10 6.47392171e-10 -1.42607447e-09] [ 9.91956751e-10 4.23335149e-10 -1.42607447e-09]] stress = [-2.57650079e-13 -2.57650079e-13 2.31279469e-12 -1.42524245e-33 -9.78121489e-34 1.60764021e-30] energy per atom = -4.582758661360124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0