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 14:48:38 -604.890944 0.7571 BFGS: 1 14:48:38 -605.022590 0.7590 BFGS: 2 14:48:38 -605.420625 0.7683 BFGS: 3 14:48:38 -605.597002 0.7769 BFGS: 4 14:48:39 -605.674784 0.7809 BFGS: 5 14:48:39 -605.747030 0.7787 BFGS: 6 14:48:39 -605.828195 0.7732 BFGS: 7 14:48:39 -605.915480 0.7659 BFGS: 8 14:48:39 -606.005784 0.7575 BFGS: 9 14:48:39 -606.097107 0.7486 BFGS: 10 14:48:40 -606.188373 0.7392 BFGS: 11 14:48:40 -606.279097 0.7297 BFGS: 12 14:48:40 -606.369118 0.7200 BFGS: 13 14:48:40 -606.458425 0.7103 BFGS: 14 14:48:40 -606.547070 0.7006 BFGS: 15 14:48:40 -606.635114 0.6908 BFGS: 16 14:48:40 -606.722615 0.6811 BFGS: 17 14:48:41 -606.809615 0.6714 BFGS: 18 14:48:41 -606.896143 0.6617 BFGS: 19 14:48:41 -606.982213 0.6520 BFGS: 20 14:48:41 -607.067830 0.6423 BFGS: 21 14:48:41 -607.152988 0.6327 BFGS: 22 14:48:41 -607.237674 0.6231 BFGS: 23 14:48:41 -607.321870 0.6135 BFGS: 24 14:48:42 -607.405555 0.6040 BFGS: 25 14:48:42 -607.488702 0.5944 BFGS: 26 14:48:42 -607.571285 0.5849 BFGS: 27 14:48:42 -607.653274 0.5755 BFGS: 28 14:48:42 -607.734640 0.5661 BFGS: 29 14:48:42 -607.815352 0.5567 BFGS: 30 14:48:43 -607.895380 0.5473 BFGS: 31 14:48:43 -607.974694 0.5380 BFGS: 32 14:48:43 -608.053265 0.5287 BFGS: 33 14:48:43 -608.131064 0.5194 BFGS: 34 14:48:43 -608.208063 0.5102 BFGS: 35 14:48:43 -608.284235 0.5010 BFGS: 36 14:48:44 -608.359554 0.4919 BFGS: 37 14:48:44 -608.433994 0.4828 BFGS: 38 14:48:44 -608.507531 0.4737 BFGS: 39 14:48:44 -608.580143 0.4647 BFGS: 40 14:48:44 -608.651808 0.4557 BFGS: 41 14:48:44 -608.722504 0.4467 BFGS: 42 14:48:45 -608.792213 0.4378 BFGS: 43 14:48:45 -608.860914 0.4289 BFGS: 44 14:48:45 -608.928591 0.4200 BFGS: 45 14:48:45 -608.995227 0.4112 BFGS: 46 14:48:45 -609.060806 0.4024 BFGS: 47 14:48:45 -609.125313 0.3937 BFGS: 48 14:48:46 -609.188734 0.3850 BFGS: 49 14:48:46 -609.251056 0.3763 BFGS: 50 14:48:46 -609.312267 0.3677 BFGS: 51 14:48:46 -609.372355 0.3591 BFGS: 52 14:48:46 -609.431308 0.3506 BFGS: 53 14:48:46 -609.489118 0.3421 BFGS: 54 14:48:47 -609.545774 0.3336 BFGS: 55 14:48:47 -609.601267 0.3252 BFGS: 56 14:48:47 -609.655590 0.3168 BFGS: 57 14:48:47 -609.708734 0.3084 BFGS: 58 14:48:47 -609.760693 0.3001 BFGS: 59 14:48:47 -609.811459 0.2918 BFGS: 60 14:48:48 -609.861026 0.2836 BFGS: 61 14:48:48 -609.909389 0.2753 BFGS: 62 14:48:48 -609.956542 0.2672 BFGS: 63 14:48:48 -610.002480 0.2590 BFGS: 64 14:48:48 -610.047198 0.2509 BFGS: 65 14:48:48 -610.090693 0.2429 BFGS: 66 14:48:49 -610.132959 0.2349 BFGS: 67 14:48:49 -610.173994 0.2269 BFGS: 68 14:48:49 -610.213795 0.2189 BFGS: 69 14:48:49 -610.252357 0.2110 BFGS: 70 14:48:49 -610.289678 0.2032 BFGS: 71 14:48:49 -610.325756 0.1953 BFGS: 72 14:48:49 -610.360588 0.1875 BFGS: 73 14:48:50 -610.394171 0.1798 BFGS: 74 14:48:50 -610.426504 0.1720 BFGS: 75 14:48:50 -610.457584 0.1644 BFGS: 76 14:48:50 -610.487410 0.1567 BFGS: 77 14:48:50 -610.515981 0.1491 BFGS: 78 14:48:50 -610.543293 0.1415 BFGS: 79 14:48:50 -610.569347 0.1340 BFGS: 80 14:48:51 -610.594139 0.1265 BFGS: 81 14:48:51 -610.617670 0.1191 BFGS: 82 14:48:51 -610.639937 0.1116 BFGS: 83 14:48:51 -610.660940 0.1043 BFGS: 84 14:48:51 -610.680676 0.0969 BFGS: 85 14:48:51 -610.699145 0.0896 BFGS: 86 14:48:52 -610.716344 0.0824 BFGS: 87 14:48:52 -610.732272 0.0752 BFGS: 88 14:48:52 -610.746927 0.0680 BFGS: 89 14:48:52 -610.760306 0.0608 BFGS: 90 14:48:52 -610.772409 0.0538 BFGS: 91 14:48:52 -610.783231 0.0467 BFGS: 92 14:48:52 -610.792769 0.0397 BFGS: 93 14:48:53 -610.801019 0.0328 BFGS: 94 14:48:53 -610.807977 0.0259 BFGS: 95 14:48:53 -610.813636 0.0207 BFGS: 96 14:48:53 -610.817988 0.0171 BFGS: 97 14:48:53 -610.821021 0.0133 BFGS: 98 14:48:53 -610.822723 0.0095 BFGS: 99 14:48:53 -610.823130 0.0068 BFGS: 100 14:48:54 -610.823204 0.0061 BFGS: 101 14:48:54 -610.823619 0.0038 BFGS: 102 14:48:54 -610.823732 0.0016 BFGS: 103 14:48:54 -610.823758 0.0007 BFGS: 104 14:48:54 -610.823759 0.0005 BFGS: 105 14:48:54 -610.823759 0.0004 BFGS: 106 14:48:54 -610.823760 0.0002 BFGS: 107 14:48:55 -610.823760 0.0002 BFGS: 108 14:48:55 -610.823761 0.0001 BFGS: 109 14:48:55 -610.823761 0.0001 BFGS: 110 14:48:55 -610.823761 0.0000 BFGS: 111 14:48:55 -610.823761 0.0000 BFGS: 112 14:48:55 -610.823761 0.0000 BFGS: 113 14:48:56 -610.823761 0.0000 BFGS: 114 14:48:56 -610.823761 0.0000 BFGS: 115 14:48:56 -610.823761 0.0000 Minimization converged after 115 steps. Maximum force component: 1.427369569196706e-09 eV/Angstrom Maximum stress component: 5.871457355540889e-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 3.85138370e-34 1.04204734e-32] [6.40910765e-01 5.00000000e-01 5.00000000e-01] [1.40910765e-01 5.00000000e-01 0.00000000e+00] [8.59089235e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 3.59089235e-01 6.52148435e-33] [5.00000000e-01 6.40910765e-01 5.00000000e-01] [2.56787152e-33 1.40910765e-01 5.00000000e-01] [5.00000000e-01 8.59089235e-01 1.15506669e-32] [7.70360470e-33 0.00000000e+00 3.59089235e-01] [5.00000000e-01 5.00000000e-01 6.40910765e-01] [5.00000000e-01 1.33386363e-32 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] [6.48387841e-33 8.59089235e-01 5.00000000e-01] [5.00000000e-01 1.40910765e-01 9.88290732e-33] [1.40910765e-01 1.28325003e-32 5.00000000e-01] [8.59089235e-01 5.00000000e-01 2.17531219e-32] [5.00000000e-01 6.87503076e-33 8.59089235e-01] [0.00000000e+00 5.00000000e-01 1.40910765e-01] [3.59089235e-01 5.00000000e-01 5.00000000e-01] [6.40910765e-01 1.10417150e-32 0.00000000e+00] [8.08888360e-33 6.40910765e-01 0.00000000e+00] [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] [0.00000000e+00 1.07974329e-32 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, 2.0804285246377626e-32, 1.567241440499679e-33], [1.1381548263973763e-32, 14.869863479214374, 7.452422668606533e-20], [-1.566964931679285e-33, 7.452422668607645e-20, 14.869863479214374]]) forces = [[-2.95929259e-32 -7.63688409e-33 -1.52737682e-32] [ 7.63688409e-32 1.52737682e-32 2.86383153e-33] [-1.10734819e-31 -1.14553261e-32 -1.68966061e-31] [-7.25503989e-32 4.77305256e-33 -1.03097935e-31] [-1.24099366e-32 -1.43191577e-32 4.39120835e-32] [-2.67290943e-32 -1.90922102e-32 -2.13832755e-31] [-6.10950727e-32 3.05475364e-32 -9.16426091e-32] [-4.39120835e-32 -1.81375997e-32 -7.06411778e-32] [ 3.43659784e-32 3.81844205e-33 8.78241671e-32] [-3.81844205e-33 1.90922102e-32 -8.40057250e-32] [ 2.48198733e-32 1.52737682e-32 3.05475364e-32] [-3.81844205e-33 -7.63688409e-33 1.64193008e-31] [-3.05475364e-32 -1.14553261e-32 1.62283787e-32] [-2.95929259e-32 -1.71829892e-32 -2.04286649e-31] [-2.48198733e-32 5.34581886e-32 2.86383153e-31] [-4.58213045e-32 -1.81375997e-32 -1.52737682e-32] [ 1.42736957e-09 -4.73486814e-31 4.12391741e-31] [-1.42736957e-09 4.27665509e-31 -2.44380291e-31] [-1.42736957e-09 -3.05475364e-31 -4.88760582e-31] [ 1.42736957e-09 3.66570436e-31 -3.66570436e-31] [ 4.88760582e-31 1.42736957e-09 7.58130303e-30] [-2.74927827e-31 -1.42736957e-09 -6.90925723e-30] [-6.72045800e-31 -1.42736957e-09 -6.42049665e-30] [ 1.52737682e-32 1.42736957e-09 7.09254245e-30] [-2.44380291e-31 7.45911289e-30 1.42736957e-09] [-1.83285218e-31 -7.16891129e-30 -1.42736957e-09] [-2.44380291e-31 -7.27582767e-30 -1.42736957e-09] [ 1.22190145e-31 7.27582767e-30 1.42736957e-09] [-6.26224496e-31 1.42736957e-09 6.80234085e-30] [-4.73486814e-31 -1.42736957e-09 -7.57843920e-30] [-3.01656922e-31 -1.42736957e-09 -6.95030548e-30] [-4.20028625e-31 1.42736957e-09 7.25291702e-30] [ 1.42736957e-09 -1.57510734e-31 -2.06195870e-31] [-1.42736957e-09 -2.97838480e-31 2.06195870e-31] [-1.42736957e-09 1.68011450e-31 -7.02593336e-31] [ 1.42736957e-09 -8.13328156e-31 -1.52737682e-32] [-1.90922102e-31 -7.48966042e-30 -1.42736957e-09] [-3.97117973e-31 6.87644250e-30 1.42736957e-09] [-4.58213045e-32 6.93980477e-30 1.42736957e-09] [ 1.52737682e-32 -7.47689251e-30 -1.42736957e-09] [ 1.42736957e-09 4.58213046e-32 7.63688409e-33] [-1.42736957e-09 -3.51296668e-31 -5.34581886e-31] [ 2.80655490e-31 1.42736957e-09 6.80902313e-30] [-5.04034350e-31 -1.42736957e-09 -6.71069825e-30] [ 7.63688409e-32 7.09254245e-30 1.42736957e-09] [ 4.56303824e-31 -7.60230446e-30 -1.42736957e-09] [ 3.66570436e-31 1.42736957e-09 7.24909857e-30] [ 2.74927827e-31 -1.42736957e-09 -7.91732593e-30] [-1.42736957e-09 2.90201595e-31 7.63688409e-32] [ 1.42736957e-09 -6.41498264e-31 7.94235946e-31] [-3.51296668e-31 7.58130303e-30 1.42736957e-09] [-1.83285218e-31 -7.45911289e-30 -1.42736957e-09] [ 1.42736957e-09 2.29106523e-31 1.68011450e-31] [-1.42736957e-09 -7.33140873e-31 -5.49855655e-31] [ 9.16426091e-32 -1.42736957e-09 -7.55075550e-30] [-2.74927827e-31 1.42736957e-09 7.09254245e-30] [-1.42736957e-09 -3.43659784e-32 -5.88040075e-31] [ 1.42736957e-09 2.44380291e-31 1.52737682e-31] [ 5.34581886e-31 -7.65767187e-30 -1.42736957e-09] [-1.83285218e-31 7.38465327e-30 1.42736957e-09] [-1.83285218e-31 1.42736957e-09 7.80659111e-30] [ 2.11923534e-31 -1.42736957e-09 -6.55796056e-30] [-1.50414162e-43 7.47438665e-30 1.42736957e-09] [-3.43659784e-31 -7.45911289e-30 -1.42736957e-09] [-6.90631013e-10 -6.90631013e-10 1.51590753e-10] [ 6.90631013e-10 6.90631013e-10 1.51590753e-10] [ 6.90631013e-10 -6.90631013e-10 -1.51590753e-10] [-6.90631013e-10 6.90631013e-10 -1.51590753e-10] [ 1.51590753e-10 -6.90631013e-10 -6.90631013e-10] [ 1.51590753e-10 6.90631013e-10 6.90631013e-10] [-1.51590753e-10 6.90631013e-10 -6.90631013e-10] [-1.51590753e-10 -6.90631013e-10 6.90631013e-10] [-6.90631013e-10 1.51590753e-10 -6.90631013e-10] [ 6.90631013e-10 1.51590753e-10 6.90631013e-10] [-6.90631013e-10 -1.51590753e-10 6.90631013e-10] [ 6.90631013e-10 -1.51590753e-10 -6.90631013e-10] [-6.90631013e-10 -6.90631013e-10 -1.51590753e-10] [ 6.90631013e-10 6.90631013e-10 -1.51590753e-10] [-6.90631013e-10 6.90631013e-10 1.51590753e-10] [ 6.90631013e-10 -6.90631013e-10 1.51590753e-10] [-6.90631013e-10 1.51590753e-10 6.90631013e-10] [ 6.90631013e-10 1.51590753e-10 -6.90631013e-10] [ 6.90631013e-10 -1.51590753e-10 6.90631013e-10] [-6.90631013e-10 -1.51590753e-10 -6.90631013e-10] [ 1.51590753e-10 -6.90631013e-10 6.90631013e-10] [ 1.51590753e-10 6.90631013e-10 -6.90631013e-10] [-1.51590753e-10 -6.90631013e-10 -6.90631013e-10] [-1.51590753e-10 6.90631013e-10 6.90631013e-10] [-6.90631013e-10 -6.90631013e-10 -1.51590753e-10] [-6.90631013e-10 6.90631013e-10 1.51590753e-10] [ 6.90631013e-10 -6.90631013e-10 1.51590753e-10] [-1.51590753e-10 -6.90631013e-10 -6.90631013e-10] [ 1.51590753e-10 -6.90631013e-10 6.90631013e-10] [ 1.51590753e-10 6.90631013e-10 -6.90631013e-10] [-6.90631013e-10 -1.51590753e-10 -6.90631013e-10] [ 6.90631013e-10 1.51590753e-10 -6.90631013e-10] [-6.90631013e-10 1.51590753e-10 6.90631013e-10] [ 6.90631013e-10 6.90631013e-10 1.51590753e-10] [ 6.90631013e-10 -6.90631013e-10 -1.51590753e-10] [-6.90631013e-10 6.90631013e-10 -1.51590753e-10] [ 6.90631013e-10 -1.51590753e-10 -6.90631013e-10] [-6.90631013e-10 -1.51590753e-10 6.90631013e-10] [ 6.90631013e-10 1.51590753e-10 6.90631013e-10] [-1.51590753e-10 6.90631013e-10 -6.90631013e-10] [-1.51590753e-10 -6.90631013e-10 6.90631013e-10] [ 1.51590753e-10 6.90631013e-10 6.90631013e-10] [-6.90631013e-10 -6.90631013e-10 1.51590753e-10] [ 6.90631013e-10 6.90631013e-10 1.51590753e-10] [ 6.90631013e-10 -6.90631013e-10 -1.51590753e-10] [ 1.51590753e-10 -6.90631013e-10 -6.90631013e-10] [-1.51590753e-10 6.90631013e-10 -6.90631013e-10] [-1.51590753e-10 -6.90631013e-10 6.90631013e-10] [-6.90631013e-10 1.51590753e-10 -6.90631013e-10] [ 6.90631013e-10 1.51590753e-10 6.90631013e-10] [ 6.90631013e-10 -1.51590753e-10 -6.90631013e-10] [-6.90631013e-10 -6.90631013e-10 -1.51590753e-10] [ 6.90631013e-10 6.90631013e-10 -1.51590753e-10] [-6.90631013e-10 6.90631013e-10 1.51590753e-10] [-6.90631013e-10 1.51590753e-10 6.90631013e-10] [ 6.90631013e-10 -1.51590753e-10 6.90631013e-10] [-6.90631013e-10 -1.51590753e-10 -6.90631013e-10] [ 1.51590753e-10 -6.90631013e-10 6.90631013e-10] [ 1.51590753e-10 6.90631013e-10 -6.90631013e-10] [-1.51590753e-10 6.90631013e-10 6.90631013e-10] [-6.90631013e-10 -6.90631013e-10 -1.51590753e-10] [-6.90631013e-10 6.90631013e-10 1.51590753e-10] [ 1.51590753e-10 -6.90631013e-10 6.90631013e-10] [ 1.51590753e-10 6.90631013e-10 -6.90631013e-10] [-6.90631013e-10 -1.51590753e-10 -6.90631013e-10] [-6.90631013e-10 1.51590753e-10 6.90631013e-10] [ 6.90631013e-10 6.90631013e-10 1.51590753e-10] [ 6.90631013e-10 -6.90631013e-10 -1.51590753e-10] [ 6.90631013e-10 -1.51590753e-10 -6.90631013e-10] [ 6.90631013e-10 1.51590753e-10 6.90631013e-10] [-1.51590753e-10 6.90631013e-10 -6.90631013e-10] [-1.51590753e-10 -6.90631013e-10 6.90631013e-10] [-6.90631013e-10 -6.90631013e-10 1.51590753e-10] [-6.90631013e-10 6.90631013e-10 -1.51590753e-10] [ 1.51590753e-10 -6.90631013e-10 -6.90631013e-10] [ 1.51590753e-10 6.90631013e-10 6.90631013e-10] [-6.90631013e-10 1.51590753e-10 -6.90631013e-10] [-6.90631013e-10 -1.51590753e-10 6.90631013e-10] [ 6.90631013e-10 6.90631013e-10 -1.51590753e-10] [ 6.90631013e-10 -6.90631013e-10 1.51590753e-10] [ 6.90631013e-10 1.51590753e-10 -6.90631013e-10] [ 6.90631013e-10 -1.51590753e-10 6.90631013e-10] [-1.51590753e-10 -6.90631013e-10 -6.90631013e-10] [-1.51590753e-10 6.90631013e-10 6.90631013e-10] [ 6.90631013e-10 -6.90631013e-10 1.51590753e-10] [-1.51590753e-10 -6.90631013e-10 -6.90631013e-10] [ 6.90631013e-10 1.51590753e-10 -6.90631013e-10] [-6.90631013e-10 6.90631013e-10 -1.51590753e-10] [-6.90631013e-10 -1.51590753e-10 6.90631013e-10] [ 1.51590753e-10 6.90631013e-10 6.90631013e-10] [-6.90631013e-10 -6.90631013e-10 1.51590753e-10] [ 1.51590753e-10 -6.90631013e-10 -6.90631013e-10] [-6.90631013e-10 1.51590753e-10 -6.90631013e-10] [ 6.90631013e-10 6.90631013e-10 -1.51590753e-10] [ 6.90631013e-10 -1.51590753e-10 6.90631013e-10] [-1.51590753e-10 6.90631013e-10 6.90631013e-10] [ 4.40603581e-64 5.65129423e-31 -7.63688409e-32] [-3.05475364e-31 -8.70604786e-31 1.22190145e-31] [ 4.88760582e-31 -1.71066204e-30 -2.68818320e-30] [-2.40561849e-31 -1.22190145e-31 4.58213045e-31] [-1.09971131e-30 2.32161276e-30 -1.22190145e-31] [-1.52737682e-31 1.22190145e-31 -1.22190145e-31] [-5.80403191e-31 -8.55331018e-31 -6.10950727e-31] [-2.44380291e-31 4.88760582e-31 -3.66570436e-31] [-6.26224496e-31 1.52737682e-30 7.02593336e-31] [ 1.22190145e-31 3.05475364e-31 -1.19135392e-30] [-1.22190145e-31 -9.46973627e-31 4.27665509e-31] [-3.36022900e-31 -3.66570436e-31 1.22190145e-30] [-2.44380291e-31 -1.22190145e-31 -9.16426091e-31] [-6.10950727e-31 -8.55331018e-31 -2.44380291e-31] [-8.55331018e-31 1.72593580e-30 -1.83285218e-30] [ 6.06220433e-64 7.33140873e-31 -4.27665509e-31]] stress = [-5.87145736e-12 -5.87145736e-12 -5.87145736e-12 8.80548280e-33 -7.43267655e-35 -2.94682264e-55] energy per atom = -3.470589550180524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0