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 20:57:30 -55.363429 1.957585 BFGS: 1 20:57:31 -55.744264 0.952918 BFGS: 2 20:57:31 -55.768973 0.961165 BFGS: 3 20:57:31 -55.847776 0.984622 BFGS: 4 20:57:31 -55.917096 1.000570 BFGS: 5 20:57:32 -55.982128 1.005172 BFGS: 6 20:57:32 -56.045075 0.999829 BFGS: 7 20:57:32 -56.106653 0.986832 BFGS: 8 20:57:32 -56.166998 0.968213 BFGS: 9 20:57:32 -56.226035 0.945594 BFGS: 10 20:57:33 -56.283631 0.920218 BFGS: 11 20:57:33 -56.339657 0.893008 BFGS: 12 20:57:33 -56.394007 0.864636 BFGS: 13 20:57:33 -56.446605 0.835575 BFGS: 14 20:57:33 -56.497399 0.806158 BFGS: 15 20:57:34 -56.546359 0.776615 BFGS: 16 20:57:34 -56.593469 0.747104 BFGS: 17 20:57:34 -56.638724 0.717734 BFGS: 18 20:57:34 -56.682125 0.688580 BFGS: 19 20:57:35 -56.723682 0.659692 BFGS: 20 20:57:35 -56.763406 0.631107 BFGS: 21 20:57:35 -56.801311 0.602833 BFGS: 22 20:57:35 -56.837414 0.574845 BFGS: 23 20:57:36 -56.871732 0.547107 BFGS: 24 20:57:36 -56.904283 0.519580 BFGS: 25 20:57:36 -56.935084 0.492223 BFGS: 26 20:57:36 -56.964152 0.464995 BFGS: 27 20:57:37 -56.991506 0.437857 BFGS: 28 20:57:37 -57.017159 0.410770 BFGS: 29 20:57:37 -57.041128 0.383702 BFGS: 30 20:57:37 -57.063426 0.356624 BFGS: 31 20:57:38 -57.084066 0.329511 BFGS: 32 20:57:38 -57.103060 0.302345 BFGS: 33 20:57:38 -57.120419 0.275116 BFGS: 34 20:57:38 -57.136153 0.247819 BFGS: 35 20:57:39 -57.150274 0.220461 BFGS: 36 20:57:39 -57.162789 0.193054 BFGS: 37 20:57:39 -57.173709 0.165624 BFGS: 38 20:57:39 -57.183042 0.138208 BFGS: 39 20:57:40 -57.190800 0.110856 BFGS: 40 20:57:40 -57.196991 0.083634 BFGS: 41 20:57:40 -57.201629 0.056633 BFGS: 42 20:57:40 -57.204727 0.035501 BFGS: 43 20:57:41 -57.206308 0.026815 BFGS: 44 20:57:41 -57.206596 0.020506 BFGS: 45 20:57:41 -57.206730 0.015382 BFGS: 46 20:57:41 -57.206936 0.009132 BFGS: 47 20:57:42 -57.206990 0.006112 BFGS: 48 20:57:42 -57.207001 0.004816 BFGS: 49 20:57:42 -57.207005 0.005029 BFGS: 50 20:57:42 -57.207011 0.005116 BFGS: 51 20:57:43 -57.207015 0.004961 BFGS: 52 20:57:43 -57.207018 0.004629 BFGS: 53 20:57:43 -57.207023 0.005140 BFGS: 54 20:57:43 -57.207030 0.005476 BFGS: 55 20:57:44 -57.207043 0.005003 BFGS: 56 20:57:44 -57.207057 0.003127 BFGS: 57 20:57:44 -57.207065 0.000927 BFGS: 58 20:57:44 -57.207066 0.000181 BFGS: 59 20:57:45 -57.207066 0.000148 BFGS: 60 20:57:45 -57.207066 0.000127 BFGS: 61 20:57:45 -57.207066 0.000075 BFGS: 62 20:57:45 -57.207066 0.000040 BFGS: 63 20:57:46 -57.207066 0.000012 BFGS: 64 20:57:46 -57.207066 0.000002 BFGS: 65 20:57:46 -57.207066 0.000000 BFGS: 66 20:57:46 -57.207066 0.000000 Minimization converged after 66 steps. Maximum force component: 4.3585470215358035e-09 eV/Angstrom Maximum stress component: 3.939738443729447e-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 = [[0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.51233302e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [2.11280267e-32 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.27282071e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 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 2.81868042e-33 8.75000000e-01] [2.50000000e-01 2.19467875e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 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([[10.770634071073616, -1.856254509979227e-36, -3.6287396473572294e-39], [-1.2846410422720127e-36, 10.770634071073616, -1.2893915709379581e-20], [1.913283847117454e-39, -8.151606404262028e-21, 7.056816691121053]]) forces = [[ 2.65516629e-31 9.95687361e-31 -3.47927925e-31] [ 5.31033259e-31 2.65516629e-31 -6.95855850e-31] [-6.63791574e-32 8.03810451e-52 -6.95855850e-31] [ 6.63791574e-32 1.39396230e-30 -2.60945944e-31] [ 7.91721168e-68 -6.63791574e-31 7.94648908e-52] [ 1.32758315e-31 9.29308203e-31 -1.11250847e-51] [ 1.32758315e-31 -4.64654102e-31 5.56254235e-52] [ 2.65516629e-31 -1.32758315e-31 -1.73963963e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.65516629e-31 4.14869734e-33 -4.96655567e-54] [ 8.29739467e-33 3.31895787e-31 3.26182430e-32] [-9.50065402e-68 7.96549888e-31 -9.53578689e-52] [-4.75032701e-68 3.98274944e-31 -4.76789345e-52] [-2.37516351e-68 1.99137472e-31 -2.38394672e-52] [-2.65516629e-31 -1.65947893e-32 1.98662227e-53] [ 1.32758315e-31 -2.28801033e-68 -4.47276694e-71] [ 2.22149742e-10 4.35854702e-09 -3.09031941e-09] [-2.22149742e-10 -4.35854702e-09 -3.09031941e-09] [-4.35854702e-09 2.22149742e-10 -3.09031941e-09] [ 4.35854702e-09 -2.22149742e-10 -3.09031941e-09] [-2.22149742e-10 4.35854702e-09 3.09031941e-09] [ 2.22149742e-10 -4.35854702e-09 3.09031941e-09] [ 4.35854702e-09 2.22149742e-10 3.09031941e-09] [-4.35854702e-09 -2.22149742e-10 3.09031941e-09] [-2.22149742e-10 -4.35854702e-09 3.09031941e-09] [ 2.22149742e-10 4.35854702e-09 3.09031941e-09] [ 4.35854702e-09 -2.22149742e-10 3.09031941e-09] [-4.35854702e-09 2.22149742e-10 3.09031941e-09] [ 2.22149742e-10 -4.35854702e-09 -3.09031941e-09] [-2.22149742e-10 4.35854702e-09 -3.09031941e-09] [-4.35854702e-09 -2.22149742e-10 -3.09031941e-09] [ 4.35854702e-09 2.22149742e-10 -3.09031941e-09] [ 2.22149742e-10 4.35854702e-09 -3.09031941e-09] [-2.22149742e-10 -4.35854702e-09 -3.09031941e-09] [-4.35854702e-09 2.22149742e-10 -3.09031941e-09] [ 4.35854702e-09 -2.22149742e-10 -3.09031941e-09] [-2.22149742e-10 4.35854702e-09 3.09031941e-09] [ 2.22149742e-10 -4.35854702e-09 3.09031941e-09] [ 4.35854702e-09 2.22149742e-10 3.09031941e-09] [-4.35854702e-09 -2.22149742e-10 3.09031941e-09] [-2.22149742e-10 -4.35854702e-09 3.09031941e-09] [ 2.22149742e-10 4.35854702e-09 3.09031941e-09] [ 4.35854702e-09 -2.22149742e-10 3.09031941e-09] [-4.35854702e-09 2.22149742e-10 3.09031941e-09] [ 2.22149742e-10 -4.35854702e-09 -3.09031941e-09] [-2.22149742e-10 4.35854702e-09 -3.09031941e-09] [-4.35854702e-09 -2.22149742e-10 -3.09031941e-09] [ 4.35854702e-09 2.22149742e-10 -3.09031941e-09]] stress = [ 3.93973844e-10 3.93973844e-10 -2.16001678e-10 -3.68840834e-29 1.62169939e-34 -6.06261374e-54] 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