element(s): ['Al', 'V'] AFLOW prototype label: A10B_cF176_227_cfg_d Parameter names: ['a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.4697', '0.76533733', '0.31013797', '0.67780886'] model name: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'V'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.35966267 0. 0. ] [0.93513797 0.93513797 0.80280886] [0.625 0.625 0.625 ]] spacegroup = 227 cell = [[14.4697, 0, 0], [0, 14.4697, 0], [0, 0, 14.4697]] ========================================= Step Time Energy fmax BFGS: 0 13:37:13 -604.890944 0.7571 BFGS: 1 13:37:13 -605.022590 0.7590 BFGS: 2 13:37:14 -605.420625 0.7683 BFGS: 3 13:37:14 -605.597002 0.7769 BFGS: 4 13:37:14 -605.674784 0.7809 BFGS: 5 13:37:14 -605.747030 0.7787 BFGS: 6 13:37:14 -605.828195 0.7732 BFGS: 7 13:37:14 -605.915480 0.7659 BFGS: 8 13:37:14 -606.005784 0.7575 BFGS: 9 13:37:15 -606.097107 0.7486 BFGS: 10 13:37:15 -606.188373 0.7392 BFGS: 11 13:37:15 -606.279097 0.7297 BFGS: 12 13:37:15 -606.369118 0.7200 BFGS: 13 13:37:15 -606.458425 0.7103 BFGS: 14 13:37:15 -606.547070 0.7006 BFGS: 15 13:37:15 -606.635114 0.6908 BFGS: 16 13:37:15 -606.722615 0.6811 BFGS: 17 13:37:15 -606.809615 0.6714 BFGS: 18 13:37:16 -606.896143 0.6617 BFGS: 19 13:37:16 -606.982213 0.6520 BFGS: 20 13:37:16 -607.067830 0.6423 BFGS: 21 13:37:16 -607.152988 0.6327 BFGS: 22 13:37:16 -607.237674 0.6231 BFGS: 23 13:37:16 -607.321870 0.6135 BFGS: 24 13:37:16 -607.405555 0.6040 BFGS: 25 13:37:16 -607.488702 0.5944 BFGS: 26 13:37:16 -607.571285 0.5849 BFGS: 27 13:37:17 -607.653274 0.5755 BFGS: 28 13:37:17 -607.734640 0.5661 BFGS: 29 13:37:17 -607.815352 0.5567 BFGS: 30 13:37:17 -607.895380 0.5473 BFGS: 31 13:37:17 -607.974694 0.5380 BFGS: 32 13:37:17 -608.053265 0.5287 BFGS: 33 13:37:17 -608.131064 0.5194 BFGS: 34 13:37:17 -608.208063 0.5102 BFGS: 35 13:37:17 -608.284235 0.5010 BFGS: 36 13:37:18 -608.359554 0.4919 BFGS: 37 13:37:18 -608.433994 0.4828 BFGS: 38 13:37:18 -608.507531 0.4737 BFGS: 39 13:37:18 -608.580143 0.4647 BFGS: 40 13:37:18 -608.651808 0.4557 BFGS: 41 13:37:18 -608.722504 0.4467 BFGS: 42 13:37:18 -608.792213 0.4378 BFGS: 43 13:37:18 -608.860914 0.4289 BFGS: 44 13:37:18 -608.928591 0.4200 BFGS: 45 13:37:19 -608.995227 0.4112 BFGS: 46 13:37:19 -609.060806 0.4024 BFGS: 47 13:37:19 -609.125313 0.3937 BFGS: 48 13:37:19 -609.188734 0.3850 BFGS: 49 13:37:19 -609.251056 0.3763 BFGS: 50 13:37:19 -609.312267 0.3677 BFGS: 51 13:37:19 -609.372355 0.3591 BFGS: 52 13:37:19 -609.431308 0.3506 BFGS: 53 13:37:19 -609.489118 0.3421 BFGS: 54 13:37:20 -609.545774 0.3336 BFGS: 55 13:37:20 -609.601267 0.3252 BFGS: 56 13:37:20 -609.655590 0.3168 BFGS: 57 13:37:20 -609.708734 0.3084 BFGS: 58 13:37:20 -609.760693 0.3001 BFGS: 59 13:37:21 -609.811459 0.2918 BFGS: 60 13:37:21 -609.861026 0.2836 BFGS: 61 13:37:21 -609.909389 0.2753 BFGS: 62 13:37:21 -609.956542 0.2672 BFGS: 63 13:37:21 -610.002480 0.2590 BFGS: 64 13:37:21 -610.047198 0.2509 BFGS: 65 13:37:21 -610.090693 0.2429 BFGS: 66 13:37:21 -610.132959 0.2349 BFGS: 67 13:37:22 -610.173994 0.2269 BFGS: 68 13:37:22 -610.213795 0.2189 BFGS: 69 13:37:22 -610.252357 0.2110 BFGS: 70 13:37:22 -610.289678 0.2032 BFGS: 71 13:37:22 -610.325756 0.1953 BFGS: 72 13:37:22 -610.360588 0.1875 BFGS: 73 13:37:22 -610.394171 0.1798 BFGS: 74 13:37:22 -610.426504 0.1720 BFGS: 75 13:37:22 -610.457584 0.1644 BFGS: 76 13:37:23 -610.487410 0.1567 BFGS: 77 13:37:23 -610.515981 0.1491 BFGS: 78 13:37:23 -610.543293 0.1415 BFGS: 79 13:37:23 -610.569347 0.1340 BFGS: 80 13:37:23 -610.594139 0.1265 BFGS: 81 13:37:23 -610.617670 0.1191 BFGS: 82 13:37:23 -610.639937 0.1116 BFGS: 83 13:37:23 -610.660940 0.1043 BFGS: 84 13:37:23 -610.680676 0.0969 BFGS: 85 13:37:24 -610.699145 0.0896 BFGS: 86 13:37:24 -610.716344 0.0824 BFGS: 87 13:37:24 -610.732272 0.0752 BFGS: 88 13:37:24 -610.746927 0.0680 BFGS: 89 13:37:24 -610.760306 0.0608 BFGS: 90 13:37:24 -610.772409 0.0538 BFGS: 91 13:37:24 -610.783231 0.0467 BFGS: 92 13:37:24 -610.792769 0.0397 BFGS: 93 13:37:24 -610.801019 0.0328 BFGS: 94 13:37:25 -610.807977 0.0259 BFGS: 95 13:37:25 -610.813636 0.0207 BFGS: 96 13:37:25 -610.817988 0.0171 BFGS: 97 13:37:25 -610.821021 0.0133 BFGS: 98 13:37:25 -610.822723 0.0095 BFGS: 99 13:37:25 -610.823130 0.0068 BFGS: 100 13:37:26 -610.823204 0.0061 BFGS: 101 13:37:26 -610.823619 0.0038 BFGS: 102 13:37:26 -610.823732 0.0016 BFGS: 103 13:37:26 -610.823758 0.0007 BFGS: 104 13:37:26 -610.823759 0.0005 BFGS: 105 13:37:27 -610.823759 0.0004 BFGS: 106 13:37:27 -610.823760 0.0002 BFGS: 107 13:37:27 -610.823760 0.0002 BFGS: 108 13:37:27 -610.823761 0.0001 BFGS: 109 13:37:27 -610.823761 0.0001 BFGS: 110 13:37:28 -610.823761 0.0000 BFGS: 111 13:37:28 -610.823761 0.0000 BFGS: 112 13:37:28 -610.823761 0.0000 BFGS: 113 13:37:28 -610.823761 0.0000 BFGS: 114 13:37:28 -610.823761 0.0000 BFGS: 115 13:37:29 -610.823761 0.0000 Minimization converged after 115 steps. Maximum force component: 1.4273711381779613e-09 eV/Angstrom Maximum stress component: 5.871500216804537e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.59089235e-01 8.73063176e-33 0.00000000e+00] [6.40910765e-01 5.00000000e-01 5.00000000e-01] [1.40910765e-01 5.00000000e-01 1.07241737e-32] [8.59089235e-01 0.00000000e+00 5.00000000e-01] [5.13633428e-34 3.59089235e-01 1.65784328e-33] [5.00000000e-01 6.40910765e-01 5.00000000e-01] [0.00000000e+00 1.40910765e-01 5.00000000e-01] [5.00000000e-01 8.59089235e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 3.59089235e-01] [5.00000000e-01 5.00000000e-01 6.40910765e-01] [5.00000000e-01 0.00000000e+00 1.40910765e-01] [0.00000000e+00 5.00000000e-01 8.59089235e-01] [7.50000000e-01 6.09089235e-01 7.50000000e-01] [2.50000000e-01 8.90910765e-01 2.50000000e-01] [2.50000000e-01 3.90910765e-01 7.50000000e-01] [7.50000000e-01 1.09089235e-01 2.50000000e-01] [1.09089235e-01 2.50000000e-01 7.50000000e-01] [3.90910765e-01 7.50000000e-01 2.50000000e-01] [8.90910765e-01 2.50000000e-01 2.50000000e-01] [6.09089235e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 3.90910765e-01] [2.50000000e-01 7.50000000e-01 1.09089235e-01] [7.50000000e-01 7.50000000e-01 6.09089235e-01] [2.50000000e-01 2.50000000e-01 8.90910765e-01] [1.09089235e-01 7.50000000e-01 2.50000000e-01] [3.90910765e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 1.09089235e-01 7.50000000e-01] [7.50000000e-01 3.90910765e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 1.09089235e-01] [2.50000000e-01 7.50000000e-01 3.90910765e-01] [0.00000000e+00 8.59089235e-01 5.00000000e-01] [5.00000000e-01 1.40910765e-01 0.00000000e+00] [1.40910765e-01 2.12411171e-33 5.00000000e-01] [8.59089235e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 8.59089235e-01] [1.46373479e-32 5.00000000e-01 1.40910765e-01] [3.59089235e-01 5.00000000e-01 5.00000000e-01] [6.40910765e-01 3.33826098e-33 1.75621082e-33] [7.76789301e-33 6.40910765e-01 3.78195499e-33] [5.00000000e-01 3.59089235e-01 5.00000000e-01] [8.90910765e-01 7.50000000e-01 7.50000000e-01] [6.09089235e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 8.90910765e-01] [2.50000000e-01 2.50000000e-01 6.09089235e-01] [2.50000000e-01 6.09089235e-01 2.50000000e-01] [7.50000000e-01 8.90910765e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.59089235e-01] [5.13593925e-33 2.64218773e-33 6.40910765e-01] [9.32758559e-01 9.32758559e-01 7.99198147e-01] [6.72414412e-02 5.67241441e-01 2.99198147e-01] [5.67241441e-01 4.32758559e-01 2.00801853e-01] [4.32758559e-01 6.72414412e-02 7.00801853e-01] [7.99198147e-01 9.32758559e-01 9.32758559e-01] [2.99198147e-01 6.72414412e-02 5.67241441e-01] [2.00801853e-01 5.67241441e-01 4.32758559e-01] [7.00801853e-01 4.32758559e-01 6.72414412e-02] [9.32758559e-01 7.99198147e-01 9.32758559e-01] [5.67241441e-01 2.99198147e-01 6.72414412e-02] [4.32758559e-01 2.00801853e-01 5.67241441e-01] [6.72414412e-02 7.00801853e-01 4.32758559e-01] [6.82758559e-01 1.82758559e-01 9.50801853e-01] [3.17241441e-01 3.17241441e-01 4.50801853e-01] [1.82758559e-01 8.17241441e-01 5.49198147e-01] [8.17241441e-01 6.82758559e-01 4.91981475e-02] [6.82758559e-01 4.91981475e-02 8.17241441e-01] [8.17241441e-01 5.49198147e-01 1.82758559e-01] [3.17241441e-01 4.50801853e-01 3.17241441e-01] [1.82758559e-01 9.50801853e-01 6.82758559e-01] [5.49198147e-01 1.82758559e-01 8.17241441e-01] [4.91981475e-02 8.17241441e-01 6.82758559e-01] [9.50801853e-01 6.82758559e-01 1.82758559e-01] [4.50801853e-01 3.17241441e-01 3.17241441e-01] [1.82758559e-01 6.82758559e-01 9.50801853e-01] [6.82758559e-01 8.17241441e-01 4.91981475e-02] [8.17241441e-01 1.82758559e-01 5.49198147e-01] [9.50801853e-01 1.82758559e-01 6.82758559e-01] [4.91981475e-02 6.82758559e-01 8.17241441e-01] [5.49198147e-01 8.17241441e-01 1.82758559e-01] [6.82758559e-01 9.50801853e-01 1.82758559e-01] [8.17241441e-01 4.91981475e-02 6.82758559e-01] [1.82758559e-01 5.49198147e-01 8.17241441e-01] [5.67241441e-01 6.72414412e-02 2.99198147e-01] [6.72414412e-02 4.32758559e-01 7.00801853e-01] [4.32758559e-01 5.67241441e-01 2.00801853e-01] [5.67241441e-01 2.00801853e-01 4.32758559e-01] [4.32758559e-01 7.00801853e-01 6.72414412e-02] [6.72414412e-02 2.99198147e-01 5.67241441e-01] [7.00801853e-01 6.72414412e-02 4.32758559e-01] [2.00801853e-01 4.32758559e-01 5.67241441e-01] [2.99198147e-01 5.67241441e-01 6.72414412e-02] [9.32758559e-01 4.32758559e-01 2.99198147e-01] [6.72414412e-02 6.72414412e-02 7.99198147e-01] [5.67241441e-01 9.32758559e-01 7.00801853e-01] [7.99198147e-01 4.32758559e-01 4.32758559e-01] [2.00801853e-01 6.72414412e-02 9.32758559e-01] [7.00801853e-01 9.32758559e-01 5.67241441e-01] [9.32758559e-01 2.99198147e-01 4.32758559e-01] [5.67241441e-01 7.99198147e-01 5.67241441e-01] [6.72414412e-02 2.00801853e-01 9.32758559e-01] [6.82758559e-01 6.82758559e-01 4.50801853e-01] [3.17241441e-01 8.17241441e-01 9.50801853e-01] [1.82758559e-01 3.17241441e-01 4.91981475e-02] [6.82758559e-01 5.49198147e-01 3.17241441e-01] [3.17241441e-01 9.50801853e-01 8.17241441e-01] [1.82758559e-01 4.50801853e-01 1.82758559e-01] [5.49198147e-01 6.82758559e-01 3.17241441e-01] [4.91981475e-02 3.17241441e-01 1.82758559e-01] [4.50801853e-01 8.17241441e-01 8.17241441e-01] [1.82758559e-01 1.82758559e-01 4.50801853e-01] [6.82758559e-01 3.17241441e-01 5.49198147e-01] [4.91981475e-02 1.82758559e-01 3.17241441e-01] [5.49198147e-01 3.17241441e-01 6.82758559e-01] [6.82758559e-01 4.50801853e-01 6.82758559e-01] [1.82758559e-01 4.91981475e-02 3.17241441e-01] [5.67241441e-01 5.67241441e-01 7.99198147e-01] [6.72414412e-02 9.32758559e-01 2.00801853e-01] [5.67241441e-01 7.00801853e-01 9.32758559e-01] [6.72414412e-02 7.99198147e-01 6.72414412e-02] [7.00801853e-01 5.67241441e-01 9.32758559e-01] [2.00801853e-01 9.32758559e-01 6.72414412e-02] [4.32758559e-01 9.32758559e-01 2.99198147e-01] [9.32758559e-01 6.72414412e-02 2.00801853e-01] [2.99198147e-01 9.32758559e-01 4.32758559e-01] [7.99198147e-01 6.72414412e-02 6.72414412e-02] [4.32758559e-01 7.99198147e-01 4.32758559e-01] [9.32758559e-01 2.00801853e-01 6.72414412e-02] [8.17241441e-01 3.17241441e-01 9.50801853e-01] [3.17241441e-01 6.82758559e-01 5.49198147e-01] [3.17241441e-01 5.49198147e-01 6.82758559e-01] [8.17241441e-01 4.50801853e-01 8.17241441e-01] [4.50801853e-01 6.82758559e-01 6.82758559e-01] [9.50801853e-01 3.17241441e-01 8.17241441e-01] [3.17241441e-01 1.82758559e-01 4.91981475e-02] [4.50801853e-01 1.82758559e-01 1.82758559e-01] [3.17241441e-01 4.91981475e-02 1.82758559e-01] [9.32758559e-01 5.67241441e-01 7.00801853e-01] [9.32758559e-01 7.00801853e-01 5.67241441e-01] [7.99198147e-01 5.67241441e-01 5.67241441e-01] [4.32758559e-01 4.32758559e-01 7.99198147e-01] [2.99198147e-01 4.32758559e-01 9.32758559e-01] [4.32758559e-01 2.99198147e-01 9.32758559e-01] [8.17241441e-01 8.17241441e-01 4.50801853e-01] [8.17241441e-01 9.50801853e-01 3.17241441e-01] [9.50801853e-01 8.17241441e-01 3.17241441e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[14.869863479214374, -5.162153451751768e-33, -9.266303647230305e-33], [-2.0628152046850668e-32, 14.869863479214374, 1.058548893784435e-17], [9.412973664922447e-33, 1.0585488937844359e-17, 14.869863479214374]]) forces = [[ 1.14553261e-32 -1.52737682e-32 1.90922102e-32] [ 6.87319568e-32 -4.58213045e-32 6.10950727e-32] [ 7.63688409e-33 6.87319568e-32 -3.05475364e-32] [ 5.72766307e-33 -7.63688409e-33 -4.58213045e-32] [-2.10014313e-32 -3.81844205e-32 1.62283787e-32] [-7.63688409e-33 6.87319568e-32 9.16426091e-32] [-4.20028625e-32 -6.10950727e-32 5.15489676e-32] [ 2.86383153e-33 -3.24567574e-32 3.05475364e-32] [-3.81844205e-32 -2.86383153e-32 -2.10014313e-32] [-4.77305256e-33 4.58213045e-32 -1.52737682e-32] [ 7.92326725e-32 -3.81844205e-32 7.63688409e-32] [-1.22190145e-31 -6.87319568e-32 -5.15489676e-32] [-3.81844205e-33 -3.05475364e-32 7.63688409e-33] [-7.63688409e-33 -1.52737682e-32 -7.44596199e-32] [-3.81844205e-33 2.67290943e-32 3.05475364e-32] [-3.81844205e-33 -1.52737682e-32 3.05475364e-32] [ 1.42737114e-09 -1.22190145e-31 -9.16426091e-32] [-1.42737114e-09 -1.98558986e-31 -9.16426091e-32] [-1.42737114e-09 -2.44380291e-31 -1.83285218e-31] [ 1.42737114e-09 -9.16426091e-32 2.44380291e-31] [ 2.44380291e-31 1.42737114e-09 1.01583537e-27] [-3.05475364e-32 -1.42737114e-09 -1.01592701e-27] [-4.58213045e-32 -1.42737114e-09 -1.01611030e-27] [-1.22190145e-31 1.42737114e-09 1.01604920e-27] [-4.58213045e-32 1.01638522e-27 1.42737114e-09] [-2.59654059e-31 -1.01621721e-27 -1.42737114e-09] [-1.83285218e-31 -1.01624776e-27 -1.42737114e-09] [-1.83285218e-31 1.01600338e-27 1.42737114e-09] [ 1.52737682e-31 1.42737114e-09 1.01609502e-27] [-3.97117973e-31 -1.42737114e-09 -1.01599765e-27] [ 9.16426091e-32 -1.42737114e-09 -1.01606448e-27] [ 9.92794932e-32 1.42737114e-09 1.01592701e-27] [ 1.42737114e-09 -4.95519494e-43 1.52737682e-31] [-1.42737114e-09 -1.60374566e-31 -6.10950727e-32] [-1.42737114e-09 3.05475364e-32 2.29106523e-32] [ 1.42737114e-09 9.16426091e-32 2.06195870e-31] [-1.16462482e-31 -1.01592128e-27 -1.42737114e-09] [-7.35050094e-32 1.01598811e-27 1.42737114e-09] [ 8.40057250e-32 1.01604920e-27 1.42737114e-09] [ 2.57744838e-31 -1.01632413e-27 -1.42737114e-09] [ 1.42737114e-09 2.44380291e-31 1.83285218e-31] [-1.42737114e-09 1.22190145e-31 -2.29106523e-31] [-1.22190145e-31 1.42737114e-09 1.01595756e-27] [-3.66570436e-31 -1.42737114e-09 -1.01623249e-27] [ 4.58213046e-32 1.01614084e-27 1.42737114e-09] [ 6.10950727e-32 -1.01598811e-27 -1.42737114e-09] [-3.05475364e-32 1.42737114e-09 1.01632413e-27] [-2.44380291e-31 -1.42737114e-09 -1.01580482e-27] [-1.42737114e-09 9.16426091e-32 2.29106523e-32] [ 1.42737114e-09 1.22190145e-31 2.44380291e-31] [ 9.03559535e-43 1.01580482e-27 1.42737114e-09] [ 9.16426091e-32 -1.01629358e-27 -1.42737114e-09] [ 1.42737114e-09 -2.13832755e-31 -4.27665509e-31] [-1.42737114e-09 1.06916377e-31 -9.16426091e-32] [-1.83285218e-31 -1.42737114e-09 -1.01607975e-27] [-2.59654059e-31 1.42737114e-09 1.01607975e-27] [-1.42737114e-09 6.10950727e-32 2.13832755e-31] [ 1.42737114e-09 6.10950727e-32 -1.98558986e-31] [ 2.13832755e-31 -1.01605684e-27 -1.42737114e-09] [ 9.16426091e-32 1.01602629e-27 1.42737114e-09] [ 2.52017175e-31 1.42737114e-09 1.01586592e-27] [-6.87319568e-32 -1.42737114e-09 -1.01583537e-27] [ 9.03559535e-43 1.01611030e-27 1.42737114e-09] [-6.10950727e-32 -1.01626303e-27 -1.42737114e-09] [-6.90631508e-10 -6.90631508e-10 1.51592577e-10] [ 6.90631508e-10 6.90631508e-10 1.51592577e-10] [ 6.90631508e-10 -6.90631508e-10 -1.51592577e-10] [-6.90631508e-10 6.90631508e-10 -1.51592577e-10] [ 1.51592577e-10 -6.90631508e-10 -6.90631508e-10] [ 1.51592577e-10 6.90631508e-10 6.90631508e-10] [-1.51592577e-10 6.90631508e-10 -6.90631508e-10] [-1.51592577e-10 -6.90631508e-10 6.90631508e-10] [-6.90631508e-10 1.51592577e-10 -6.90631508e-10] [ 6.90631508e-10 1.51592577e-10 6.90631508e-10] [-6.90631508e-10 -1.51592577e-10 6.90631508e-10] [ 6.90631508e-10 -1.51592577e-10 -6.90631508e-10] [-6.90631508e-10 -6.90631508e-10 -1.51592577e-10] [ 6.90631508e-10 6.90631508e-10 -1.51592577e-10] [-6.90631508e-10 6.90631508e-10 1.51592577e-10] [ 6.90631508e-10 -6.90631508e-10 1.51592577e-10] [-6.90631508e-10 1.51592577e-10 6.90631508e-10] [ 6.90631508e-10 1.51592577e-10 -6.90631508e-10] [ 6.90631508e-10 -1.51592577e-10 6.90631508e-10] [-6.90631508e-10 -1.51592577e-10 -6.90631508e-10] [ 1.51592577e-10 -6.90631508e-10 6.90631508e-10] [ 1.51592577e-10 6.90631508e-10 -6.90631508e-10] [-1.51592577e-10 -6.90631508e-10 -6.90631508e-10] [-1.51592577e-10 6.90631508e-10 6.90631508e-10] [-6.90631508e-10 -6.90631508e-10 -1.51592577e-10] [-6.90631508e-10 6.90631508e-10 1.51592577e-10] [ 6.90631508e-10 -6.90631508e-10 1.51592577e-10] [-1.51592577e-10 -6.90631508e-10 -6.90631508e-10] [ 1.51592577e-10 -6.90631508e-10 6.90631508e-10] [ 1.51592577e-10 6.90631508e-10 -6.90631508e-10] [-6.90631508e-10 -1.51592577e-10 -6.90631508e-10] [ 6.90631508e-10 1.51592577e-10 -6.90631508e-10] [-6.90631508e-10 1.51592577e-10 6.90631508e-10] [ 6.90631508e-10 6.90631508e-10 1.51592577e-10] [ 6.90631508e-10 -6.90631508e-10 -1.51592577e-10] [-6.90631508e-10 6.90631508e-10 -1.51592577e-10] [ 6.90631508e-10 -1.51592577e-10 -6.90631508e-10] [-6.90631508e-10 -1.51592577e-10 6.90631508e-10] [ 6.90631508e-10 1.51592577e-10 6.90631508e-10] [-1.51592577e-10 6.90631508e-10 -6.90631508e-10] [-1.51592577e-10 -6.90631508e-10 6.90631508e-10] [ 1.51592577e-10 6.90631508e-10 6.90631508e-10] [-6.90631508e-10 -6.90631508e-10 1.51592577e-10] [ 6.90631508e-10 6.90631508e-10 1.51592577e-10] [ 6.90631508e-10 -6.90631508e-10 -1.51592577e-10] [ 1.51592577e-10 -6.90631508e-10 -6.90631508e-10] [-1.51592577e-10 6.90631508e-10 -6.90631508e-10] [-1.51592577e-10 -6.90631508e-10 6.90631508e-10] [-6.90631508e-10 1.51592577e-10 -6.90631508e-10] [ 6.90631508e-10 1.51592577e-10 6.90631508e-10] [ 6.90631508e-10 -1.51592577e-10 -6.90631508e-10] [-6.90631508e-10 -6.90631508e-10 -1.51592577e-10] [ 6.90631508e-10 6.90631508e-10 -1.51592577e-10] [-6.90631508e-10 6.90631508e-10 1.51592577e-10] [-6.90631508e-10 1.51592577e-10 6.90631508e-10] [ 6.90631508e-10 -1.51592577e-10 6.90631508e-10] [-6.90631508e-10 -1.51592577e-10 -6.90631508e-10] [ 1.51592577e-10 -6.90631508e-10 6.90631508e-10] [ 1.51592577e-10 6.90631508e-10 -6.90631508e-10] [-1.51592577e-10 6.90631508e-10 6.90631508e-10] [-6.90631508e-10 -6.90631508e-10 -1.51592577e-10] [-6.90631508e-10 6.90631508e-10 1.51592577e-10] [ 1.51592577e-10 -6.90631508e-10 6.90631508e-10] [ 1.51592577e-10 6.90631508e-10 -6.90631508e-10] [-6.90631508e-10 -1.51592577e-10 -6.90631508e-10] [-6.90631508e-10 1.51592577e-10 6.90631508e-10] [ 6.90631508e-10 6.90631508e-10 1.51592577e-10] [ 6.90631508e-10 -6.90631508e-10 -1.51592577e-10] [ 6.90631508e-10 -1.51592577e-10 -6.90631508e-10] [ 6.90631508e-10 1.51592577e-10 6.90631508e-10] [-1.51592577e-10 6.90631508e-10 -6.90631508e-10] [-1.51592577e-10 -6.90631508e-10 6.90631508e-10] [-6.90631508e-10 -6.90631508e-10 1.51592577e-10] [-6.90631508e-10 6.90631508e-10 -1.51592577e-10] [ 1.51592577e-10 -6.90631508e-10 -6.90631508e-10] [ 1.51592577e-10 6.90631508e-10 6.90631508e-10] [-6.90631508e-10 1.51592577e-10 -6.90631508e-10] [-6.90631508e-10 -1.51592577e-10 6.90631508e-10] [ 6.90631508e-10 6.90631508e-10 -1.51592577e-10] [ 6.90631508e-10 -6.90631508e-10 1.51592577e-10] [ 6.90631508e-10 1.51592577e-10 -6.90631508e-10] [ 6.90631508e-10 -1.51592577e-10 6.90631508e-10] [-1.51592577e-10 -6.90631508e-10 -6.90631508e-10] [-1.51592577e-10 6.90631508e-10 6.90631508e-10] [ 6.90631508e-10 -6.90631508e-10 1.51592577e-10] [-1.51592577e-10 -6.90631508e-10 -6.90631508e-10] [ 6.90631508e-10 1.51592577e-10 -6.90631508e-10] [-6.90631508e-10 6.90631508e-10 -1.51592577e-10] [-6.90631508e-10 -1.51592577e-10 6.90631508e-10] [ 1.51592577e-10 6.90631508e-10 6.90631508e-10] [-6.90631508e-10 -6.90631508e-10 1.51592577e-10] [ 1.51592577e-10 -6.90631508e-10 -6.90631508e-10] [-6.90631508e-10 1.51592577e-10 -6.90631508e-10] [ 6.90631508e-10 6.90631508e-10 -1.51592577e-10] [ 6.90631508e-10 -1.51592577e-10 6.90631508e-10] [-1.51592577e-10 6.90631508e-10 6.90631508e-10] [-6.10950727e-31 1.83285218e-31 7.33140873e-31] [ 7.94235946e-31 2.44380291e-31 -2.44380291e-31] [ 1.22190145e-31 2.44380291e-31 -3.66570436e-31] [ 7.10952408e-64 -1.22190145e-31 8.55331018e-31] [-9.77521164e-31 -1.22190145e-31 4.88760582e-31] [-8.17146598e-31 -1.22190145e-31 3.20749132e-31] [ 6.10950727e-32 1.09971131e-30 -1.34409160e-30] [-3.66570436e-31 3.66570436e-31 7.33140873e-31] [-9.77521164e-31 -2.44380291e-31 6.10950727e-31] [-8.55331018e-31 -7.63688409e-32 7.67506851e-31] [ 2.44380291e-31 2.44380291e-31 1.73968300e-49] [ 7.94235946e-31 -1.03097935e-31 -1.34409160e-30] [-3.66570436e-31 6.10950727e-32 4.88760582e-31] [-1.22190145e-31 -3.66570436e-31 -7.33140873e-31] [ 2.44380291e-31 3.66570436e-31 -1.22190145e-31] [-4.88760582e-31 2.44380291e-31 2.44380291e-31]] stress = [-5.87150022e-12 -5.87150022e-12 -5.87150022e-12 2.24415734e-30 8.11339078e-61 -3.25252954e-60] energy per atom = -3.4705895501805273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0