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_001 ==== 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 11:09:54 -604.890944 0.757135 BFGS: 1 11:09:54 -605.022590 0.759047 BFGS: 2 11:09:54 -605.420625 0.768253 BFGS: 3 11:09:54 -605.597002 0.776931 BFGS: 4 11:09:54 -605.674784 0.780892 BFGS: 5 11:09:55 -605.747030 0.778740 BFGS: 6 11:09:55 -605.828195 0.773247 BFGS: 7 11:09:55 -605.915480 0.765927 BFGS: 8 11:09:55 -606.005784 0.757548 BFGS: 9 11:09:55 -606.097107 0.748551 BFGS: 10 11:09:55 -606.188373 0.739201 BFGS: 11 11:09:55 -606.279097 0.729653 BFGS: 12 11:09:56 -606.369118 0.719998 BFGS: 13 11:09:56 -606.458425 0.710288 BFGS: 14 11:09:56 -606.547070 0.700555 BFGS: 15 11:09:56 -606.635114 0.690816 BFGS: 16 11:09:56 -606.722615 0.681084 BFGS: 17 11:09:56 -606.809615 0.671364 BFGS: 18 11:09:57 -606.896143 0.661662 BFGS: 19 11:09:57 -606.982213 0.651980 BFGS: 20 11:09:57 -607.067830 0.642322 BFGS: 21 11:09:57 -607.152988 0.632688 BFGS: 22 11:09:57 -607.237674 0.623081 BFGS: 23 11:09:57 -607.321870 0.613502 BFGS: 24 11:09:57 -607.405555 0.603951 BFGS: 25 11:09:58 -607.488702 0.594430 BFGS: 26 11:09:58 -607.571285 0.584940 BFGS: 27 11:09:58 -607.653274 0.575482 BFGS: 28 11:09:58 -607.734640 0.566056 BFGS: 29 11:09:58 -607.815352 0.556662 BFGS: 30 11:09:58 -607.895380 0.547303 BFGS: 31 11:09:58 -607.974694 0.537977 BFGS: 32 11:09:59 -608.053265 0.528686 BFGS: 33 11:09:59 -608.131064 0.519431 BFGS: 34 11:09:59 -608.208063 0.510211 BFGS: 35 11:09:59 -608.284235 0.501026 BFGS: 36 11:09:59 -608.359554 0.491878 BFGS: 37 11:09:59 -608.433994 0.482767 BFGS: 38 11:10:00 -608.507531 0.473692 BFGS: 39 11:10:00 -608.580143 0.464654 BFGS: 40 11:10:00 -608.651808 0.455654 BFGS: 41 11:10:00 -608.722504 0.446690 BFGS: 42 11:10:00 -608.792213 0.437764 BFGS: 43 11:10:00 -608.860914 0.428876 BFGS: 44 11:10:00 -608.928591 0.420026 BFGS: 45 11:10:01 -608.995227 0.411213 BFGS: 46 11:10:01 -609.060806 0.402438 BFGS: 47 11:10:01 -609.125313 0.393700 BFGS: 48 11:10:01 -609.188734 0.385001 BFGS: 49 11:10:01 -609.251056 0.376340 BFGS: 50 11:10:01 -609.312267 0.367716 BFGS: 51 11:10:02 -609.372355 0.359130 BFGS: 52 11:10:02 -609.431308 0.350582 BFGS: 53 11:10:02 -609.489118 0.342072 BFGS: 54 11:10:02 -609.545774 0.333599 BFGS: 55 11:10:02 -609.601267 0.325165 BFGS: 56 11:10:02 -609.655590 0.316768 BFGS: 57 11:10:02 -609.708734 0.308409 BFGS: 58 11:10:03 -609.760693 0.300087 BFGS: 59 11:10:03 -609.811459 0.291803 BFGS: 60 11:10:03 -609.861026 0.283557 BFGS: 61 11:10:03 -609.909389 0.275348 BFGS: 62 11:10:03 -609.956542 0.267176 BFGS: 63 11:10:03 -610.002480 0.259042 BFGS: 64 11:10:03 -610.047198 0.250946 BFGS: 65 11:10:04 -610.090693 0.242887 BFGS: 66 11:10:04 -610.132959 0.234866 BFGS: 67 11:10:04 -610.173994 0.226882 BFGS: 68 11:10:04 -610.213795 0.218935 BFGS: 69 11:10:04 -610.252357 0.211026 BFGS: 70 11:10:04 -610.289678 0.203154 BFGS: 71 11:10:05 -610.325756 0.195320 BFGS: 72 11:10:05 -610.360588 0.187523 BFGS: 73 11:10:05 -610.394171 0.179764 BFGS: 74 11:10:05 -610.426504 0.172042 BFGS: 75 11:10:05 -610.457584 0.164359 BFGS: 76 11:10:05 -610.487410 0.156713 BFGS: 77 11:10:05 -610.515981 0.149105 BFGS: 78 11:10:06 -610.543293 0.141535 BFGS: 79 11:10:06 -610.569347 0.134003 BFGS: 80 11:10:06 -610.594139 0.126510 BFGS: 81 11:10:06 -610.617670 0.119055 BFGS: 82 11:10:06 -610.639937 0.111639 BFGS: 83 11:10:06 -610.660940 0.104263 BFGS: 84 11:10:07 -610.680676 0.096925 BFGS: 85 11:10:07 -610.699145 0.089628 BFGS: 86 11:10:07 -610.716344 0.082371 BFGS: 87 11:10:07 -610.732272 0.075155 BFGS: 88 11:10:07 -610.746927 0.067981 BFGS: 89 11:10:07 -610.760306 0.060849 BFGS: 90 11:10:08 -610.772409 0.053760 BFGS: 91 11:10:08 -610.783231 0.046716 BFGS: 92 11:10:08 -610.792769 0.039719 BFGS: 93 11:10:08 -610.801019 0.032769 BFGS: 94 11:10:08 -610.807977 0.025870 BFGS: 95 11:10:08 -610.813636 0.020698 BFGS: 96 11:10:08 -610.817988 0.017054 BFGS: 97 11:10:09 -610.821021 0.013338 BFGS: 98 11:10:09 -610.822723 0.009517 BFGS: 99 11:10:09 -610.823130 0.006752 BFGS: 100 11:10:09 -610.823204 0.006062 BFGS: 101 11:10:09 -610.823619 0.003784 BFGS: 102 11:10:09 -610.823732 0.001573 BFGS: 103 11:10:10 -610.823758 0.000661 BFGS: 104 11:10:10 -610.823759 0.000504 BFGS: 105 11:10:10 -610.823759 0.000426 BFGS: 106 11:10:10 -610.823760 0.000228 BFGS: 107 11:10:10 -610.823760 0.000190 BFGS: 108 11:10:10 -610.823761 0.000123 BFGS: 109 11:10:11 -610.823761 0.000064 BFGS: 110 11:10:11 -610.823761 0.000025 BFGS: 111 11:10:11 -610.823761 0.000006 BFGS: 112 11:10:11 -610.823761 0.000001 BFGS: 113 11:10:11 -610.823761 0.000000 BFGS: 114 11:10:11 -610.823761 0.000000 BFGS: 115 11:10:12 -610.823761 0.000000 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