element(s): ['Ca', 'Zn'] AFLOW prototype label: AB11_tI48_141_b_aci Parameter names: ['a', 'c/a', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.546', '0.64110563', '0.79420669', '0.37210707', '0.070740877'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.5 ] [0. 0. 0. ] [0. 0.25 0.125 ] [0.29420669 0.62210707 0.69574088]] spacegroup = 141 cell = [[10.546, 0, 0], [0, 10.546, 0], [0, 0, 6.7611]] ========================================= Step Time Energy fmax BFGS: 0 17:08:07 -55.363429 1.957585 BFGS: 1 17:08:07 -55.744264 0.952918 BFGS: 2 17:08:08 -55.768973 0.961165 BFGS: 3 17:08:08 -55.847776 0.984622 BFGS: 4 17:08:09 -55.917096 1.000570 BFGS: 5 17:08:09 -55.982128 1.005172 BFGS: 6 17:08:10 -56.045075 0.999829 BFGS: 7 17:08:10 -56.106653 0.986832 BFGS: 8 17:08:11 -56.166998 0.968213 BFGS: 9 17:08:11 -56.226035 0.945594 BFGS: 10 17:08:12 -56.283631 0.920218 BFGS: 11 17:08:12 -56.339657 0.893008 BFGS: 12 17:08:13 -56.394007 0.864636 BFGS: 13 17:08:13 -56.446605 0.835575 BFGS: 14 17:08:14 -56.497399 0.806158 BFGS: 15 17:08:15 -56.546359 0.776615 BFGS: 16 17:08:16 -56.593469 0.747104 BFGS: 17 17:08:17 -56.638724 0.717734 BFGS: 18 17:08:17 -56.682125 0.688580 BFGS: 19 17:08:18 -56.723682 0.659692 BFGS: 20 17:08:18 -56.763406 0.631107 BFGS: 21 17:08:18 -56.801311 0.602833 BFGS: 22 17:08:19 -56.837414 0.574845 BFGS: 23 17:08:19 -56.871732 0.547107 BFGS: 24 17:08:20 -56.904283 0.519580 BFGS: 25 17:08:21 -56.935084 0.492223 BFGS: 26 17:08:21 -56.964152 0.464995 BFGS: 27 17:08:22 -56.991506 0.437857 BFGS: 28 17:08:22 -57.017159 0.410770 BFGS: 29 17:08:23 -57.041128 0.383702 BFGS: 30 17:08:24 -57.063426 0.356624 BFGS: 31 17:08:24 -57.084066 0.329511 BFGS: 32 17:08:25 -57.103060 0.302345 BFGS: 33 17:08:25 -57.120419 0.275116 BFGS: 34 17:08:26 -57.136153 0.247819 BFGS: 35 17:08:26 -57.150274 0.220461 BFGS: 36 17:08:26 -57.162789 0.193054 BFGS: 37 17:08:27 -57.173709 0.165624 BFGS: 38 17:08:27 -57.183042 0.138208 BFGS: 39 17:08:28 -57.190800 0.110856 BFGS: 40 17:08:28 -57.196991 0.083634 BFGS: 41 17:08:29 -57.201629 0.056633 BFGS: 42 17:08:29 -57.204727 0.035501 BFGS: 43 17:08:30 -57.206308 0.026815 BFGS: 44 17:08:30 -57.206596 0.020506 BFGS: 45 17:08:31 -57.206730 0.015382 BFGS: 46 17:08:31 -57.206936 0.009132 BFGS: 47 17:08:32 -57.206990 0.006112 BFGS: 48 17:08:32 -57.207001 0.004816 BFGS: 49 17:08:33 -57.207005 0.005029 BFGS: 50 17:08:33 -57.207011 0.005116 BFGS: 51 17:08:34 -57.207015 0.004961 BFGS: 52 17:08:34 -57.207018 0.004629 BFGS: 53 17:08:35 -57.207023 0.005140 BFGS: 54 17:08:35 -57.207030 0.005476 BFGS: 55 17:08:36 -57.207043 0.005003 BFGS: 56 17:08:36 -57.207057 0.003127 BFGS: 57 17:08:36 -57.207065 0.000927 BFGS: 58 17:08:37 -57.207066 0.000181 BFGS: 59 17:08:38 -57.207066 0.000148 BFGS: 60 17:08:38 -57.207066 0.000127 BFGS: 61 17:08:38 -57.207066 0.000075 BFGS: 62 17:08:39 -57.207066 0.000040 BFGS: 63 17:08:39 -57.207066 0.000012 BFGS: 64 17:08:40 -57.207066 0.000002 BFGS: 65 17:08:41 -57.207066 0.000000 BFGS: 66 17:08:41 -57.207066 0.000000 Minimization converged after 66 steps. Maximum force component: 4.358540749778601e-09 eV/Angstrom Maximum stress component: 3.939738877708565e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.26409549e-32 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 4.26647941e-32 2.50000000e-01] [0.00000000e+00 0.00000000e+00 8.01864142e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.79291640e-32 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 3.01836431e-32 8.75000000e-01] [2.50000000e-01 9.44132912e-33 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [8.99966586e-33 7.50000000e-01 1.25000000e-01] [2.93845754e-01 6.22339316e-01 6.95497728e-01] [2.06154246e-01 8.77660684e-01 1.95497728e-01] [3.77660684e-01 7.93845754e-01 9.45497728e-01] [1.22339316e-01 7.06154246e-01 4.45497728e-01] [2.06154246e-01 6.22339316e-01 5.45022719e-02] [2.93845754e-01 8.77660684e-01 5.54502272e-01] [1.22339316e-01 7.93845754e-01 8.04502272e-01] [3.77660684e-01 7.06154246e-01 3.04502272e-01] [7.06154246e-01 8.77660684e-01 5.54502272e-01] [7.93845754e-01 6.22339316e-01 5.45022719e-02] [6.22339316e-01 7.06154246e-01 3.04502272e-01] [8.77660684e-01 7.93845754e-01 8.04502272e-01] [7.93845754e-01 8.77660684e-01 1.95497728e-01] [7.06154246e-01 6.22339316e-01 6.95497728e-01] [8.77660684e-01 7.06154246e-01 4.45497728e-01] [6.22339316e-01 7.93845754e-01 9.45497728e-01] [7.93845754e-01 1.22339316e-01 1.95497728e-01] [7.06154246e-01 3.77660684e-01 6.95497728e-01] [8.77660684e-01 2.93845754e-01 4.45497728e-01] [6.22339316e-01 2.06154246e-01 9.45497728e-01] [7.06154246e-01 1.22339316e-01 5.54502272e-01] [7.93845754e-01 3.77660684e-01 5.45022719e-02] [6.22339316e-01 2.93845754e-01 3.04502272e-01] [8.77660684e-01 2.06154246e-01 8.04502272e-01] [2.06154246e-01 3.77660684e-01 5.45022719e-02] [2.93845754e-01 1.22339316e-01 5.54502272e-01] [1.22339316e-01 2.06154246e-01 8.04502272e-01] [3.77660684e-01 2.93845754e-01 3.04502272e-01] [2.93845754e-01 3.77660684e-01 6.95497728e-01] [2.06154246e-01 1.22339316e-01 1.95497728e-01] [3.77660684e-01 2.06154246e-01 9.45497728e-01] [1.22339316e-01 2.93845754e-01 4.45497728e-01]] cellpar = Cell([[10.770634071073617, -2.4069947705171366e-37, -5.0516051968296545e-40], [6.051917860121988e-38, 10.770634071073614, 1.2407696466799589e-17], [1.4196037992635576e-37, 7.96279364254154e-18, 7.056816691121053]]) forces = [[ 6.63791574e-32 -1.32758315e-31 -1.52936667e-49] [-1.32758315e-31 -1.65947893e-31 3.47927925e-31] [ 1.32758315e-31 6.63791574e-32 8.69819813e-31] [ 6.63791574e-32 3.98274944e-31 -1.73963963e-31] [ 6.63791574e-32 3.31895787e-32 3.82341667e-50] [-2.48921840e-32 1.99137472e-31 -6.95855850e-31] [-9.95687361e-32 4.97843680e-32 -1.73963963e-31] [-4.14869734e-32 -8.29739467e-32 3.47927925e-31] [ 1.32758315e-31 9.95687361e-32 4.34909906e-32] [ 1.74245288e-31 4.97843680e-32 5.73512500e-50] [ 9.95687361e-32 3.31895787e-31 2.99000561e-32] [ 3.31895787e-32 1.65947893e-31 -2.17454953e-32] [ 9.95687361e-32 3.31895787e-32 -2.17454953e-32] [-3.31895787e-32 -3.31895787e-31 -1.08727477e-32] [ 2.73814024e-31 6.63791574e-32 2.17454953e-32] [-1.32758315e-31 1.32758315e-31 2.17454953e-32] [ 2.22151179e-10 4.35854075e-09 -3.09031945e-09] [-2.22151179e-10 -4.35854075e-09 -3.09031945e-09] [-4.35854075e-09 2.22151179e-10 -3.09031945e-09] [ 4.35854075e-09 -2.22151179e-10 -3.09031945e-09] [-2.22151179e-10 4.35854075e-09 3.09031945e-09] [ 2.22151179e-10 -4.35854075e-09 3.09031945e-09] [ 4.35854075e-09 2.22151179e-10 3.09031945e-09] [-4.35854075e-09 -2.22151179e-10 3.09031945e-09] [-2.22151179e-10 -4.35854075e-09 3.09031945e-09] [ 2.22151179e-10 4.35854075e-09 3.09031945e-09] [ 4.35854075e-09 -2.22151179e-10 3.09031945e-09] [-4.35854075e-09 2.22151179e-10 3.09031945e-09] [ 2.22151179e-10 -4.35854075e-09 -3.09031945e-09] [-2.22151179e-10 4.35854075e-09 -3.09031945e-09] [-4.35854075e-09 -2.22151179e-10 -3.09031945e-09] [ 4.35854075e-09 2.22151179e-10 -3.09031945e-09] [ 2.22151179e-10 4.35854075e-09 -3.09031945e-09] [-2.22151179e-10 -4.35854075e-09 -3.09031945e-09] [-4.35854075e-09 2.22151179e-10 -3.09031945e-09] [ 4.35854075e-09 -2.22151179e-10 -3.09031945e-09] [-2.22151179e-10 4.35854075e-09 3.09031945e-09] [ 2.22151179e-10 -4.35854075e-09 3.09031945e-09] [ 4.35854075e-09 2.22151179e-10 3.09031945e-09] [-4.35854075e-09 -2.22151179e-10 3.09031945e-09] [-2.22151179e-10 -4.35854075e-09 3.09031945e-09] [ 2.22151179e-10 4.35854075e-09 3.09031945e-09] [ 4.35854075e-09 -2.22151179e-10 3.09031945e-09] [-4.35854075e-09 2.22151179e-10 3.09031945e-09] [ 2.22151179e-10 -4.35854075e-09 -3.09031945e-09] [-2.22151179e-10 4.35854075e-09 -3.09031945e-09] [-4.35854075e-09 -2.22151179e-10 -3.09031945e-09] [ 4.35854075e-09 2.22151179e-10 -3.09031945e-09]] stress = [ 3.93973888e-10 3.93973888e-10 -2.16001744e-10 -1.95911041e-26 -8.10849693e-35 -1.21062982e-50] energy per atom = -1.191813881586561 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0