element(s): ['Nb', 'Ni'] AFLOW prototype label: A5B_cF96_227_ef_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9334', '0.78630001', '0.81015905'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Ni'] representative atom coordinates = [[0.91130001 0.91130001 0.91130001] [0.31484095 0. 0. ] [0.125 0.125 0.125 ]] spacegroup = 227 cell = [[11.9334, 0, 0], [0, 11.9334, 0], [0, 0, 11.9334]] ========================================= Step Time Energy fmax BFGS: 0 11:14:02 -1931.501162 219.430113 BFGS: 1 11:14:02 -2218.172002 133.753699 BFGS: 2 11:14:02 -2242.874202 131.958338 BFGS: 3 11:14:02 -2264.552362 130.265031 BFGS: 4 11:14:02 -2285.114519 128.632374 BFGS: 5 11:14:02 -2305.338341 127.016909 BFGS: 6 11:14:02 -2325.294386 125.417130 BFGS: 7 11:14:02 -2345.000313 123.831968 BFGS: 8 11:14:02 -2364.459111 122.261305 BFGS: 9 11:14:03 -2383.673330 120.704996 BFGS: 10 11:14:03 -2402.645191 119.162918 BFGS: 11 11:14:03 -2421.376891 117.634945 BFGS: 12 11:14:03 -2439.870602 116.120957 BFGS: 13 11:14:03 -2458.128477 114.620831 BFGS: 14 11:14:03 -2476.152652 113.134449 BFGS: 15 11:14:03 -2493.945240 111.661690 BFGS: 16 11:14:03 -2511.508341 110.202438 BFGS: 17 11:14:03 -2528.844033 108.756575 BFGS: 18 11:14:03 -2545.958645 107.354528 BFGS: 19 11:14:04 -2562.834045 105.946016 BFGS: 20 11:14:04 -2579.500819 104.539760 BFGS: 21 11:14:04 -2595.953276 103.146170 BFGS: 22 11:14:04 -2612.191929 101.788287 BFGS: 23 11:14:04 -2628.194078 100.421052 BFGS: 24 11:14:04 -2643.999961 99.065681 BFGS: 25 11:14:04 -2659.598211 97.722641 BFGS: 26 11:14:04 -2674.987820 96.391948 BFGS: 27 11:14:04 -2690.170020 95.073523 BFGS: 28 11:14:04 -2705.147819 93.779982 BFGS: 29 11:14:05 -2719.902340 92.486608 BFGS: 30 11:14:05 -2734.470114 91.204536 BFGS: 31 11:14:05 -2748.841448 89.934167 BFGS: 32 11:14:05 -2763.015405 88.675515 BFGS: 33 11:14:05 -2776.993089 87.428509 BFGS: 34 11:14:05 -2790.776109 86.193056 BFGS: 35 11:14:05 -2804.366195 84.969059 BFGS: 36 11:14:05 -2817.765095 83.756418 BFGS: 37 11:14:05 -2830.974555 82.555038 BFGS: 38 11:14:06 -2843.996673 81.371151 BFGS: 39 11:14:06 -2856.829662 80.192130 BFGS: 40 11:14:06 -2869.480999 79.023973 BFGS: 41 11:14:06 -2881.950533 77.866660 BFGS: 42 11:14:06 -2894.239385 76.720122 BFGS: 43 11:14:06 -2906.349045 75.584271 BFGS: 44 11:14:06 -2918.281107 74.459019 BFGS: 45 11:14:06 -2930.037184 73.344274 BFGS: 46 11:14:06 -2941.618890 72.239948 BFGS: 47 11:14:06 -2953.027825 71.145950 BFGS: 48 11:14:07 -2964.265578 70.062192 BFGS: 49 11:14:07 -2975.333726 68.988586 BFGS: 50 11:14:07 -2986.233830 67.925045 BFGS: 51 11:14:07 -2996.967439 66.871482 BFGS: 52 11:14:07 -3007.536088 65.827813 BFGS: 53 11:14:07 -3017.941300 64.793952 BFGS: 54 11:14:07 -3028.184584 63.769814 BFGS: 55 11:14:07 -3038.267435 62.755318 BFGS: 56 11:14:07 -3048.191338 61.750380 BFGS: 57 11:14:08 -3057.957763 60.754919 BFGS: 58 11:14:08 -3067.568167 59.768852 BFGS: 59 11:14:08 -3077.023996 58.792101 BFGS: 60 11:14:08 -3086.326683 57.824585 BFGS: 61 11:14:08 -3095.477648 56.866226 BFGS: 62 11:14:08 -3104.478300 55.916944 BFGS: 63 11:14:08 -3113.330198 54.981649 BFGS: 64 11:14:08 -3122.028608 54.050539 BFGS: 65 11:14:08 -3130.584952 53.128106 BFGS: 66 11:14:08 -3138.998026 52.214383 BFGS: 67 11:14:08 -3147.268240 51.309334 BFGS: 68 11:14:09 -3155.399192 50.438994 BFGS: 69 11:14:09 -3163.384201 49.551256 BFGS: 70 11:14:09 -3171.233702 48.671845 BFGS: 71 11:14:09 -3178.946678 47.800777 BFGS: 72 11:14:09 -3186.523466 46.938017 BFGS: 73 11:14:09 -3193.966237 46.098375 BFGS: 74 11:14:09 -3201.263565 45.252297 BFGS: 75 11:14:09 -3208.433753 44.414204 BFGS: 76 11:14:09 -3215.475290 43.584080 BFGS: 77 11:14:10 -3222.387855 42.761896 BFGS: 78 11:14:10 -3229.171856 41.947605 BFGS: 79 11:14:10 -3235.828095 41.141153 BFGS: 80 11:14:10 -3242.357767 40.352368 BFGS: 81 11:14:10 -3248.762078 39.561397 BFGS: 82 11:14:10 -3255.042545 38.797829 BFGS: 83 11:14:10 -3261.192404 38.022269 BFGS: 84 11:14:10 -3267.225214 37.254095 BFGS: 85 11:14:10 -3273.139622 36.493310 BFGS: 86 11:14:10 -3278.935469 35.739885 BFGS: 87 11:14:11 -3284.613585 35.013487 BFGS: 88 11:14:11 -3290.168383 34.294459 BFGS: 89 11:14:11 -3295.610688 33.562958 BFGS: 90 11:14:11 -3300.941936 32.838440 BFGS: 91 11:14:11 -3306.160812 32.120938 BFGS: 92 11:14:11 -3311.267764 31.414294 BFGS: 93 11:14:11 -3316.261881 30.710774 BFGS: 94 11:14:11 -3321.145678 30.014140 BFGS: 95 11:14:11 -3325.919781 29.324350 BFGS: 96 11:14:11 -3330.585032 28.641352 BFGS: 97 11:14:11 -3335.142372 27.965094 BFGS: 98 11:14:12 -3339.592785 27.295520 BFGS: 99 11:14:12 -3343.937268 26.632576 BFGS: 100 11:14:12 -3348.178425 25.995765 BFGS: 101 11:14:12 -3352.316734 25.345996 BFGS: 102 11:14:12 -3356.352904 24.702606 BFGS: 103 11:14:12 -3360.287270 24.065593 BFGS: 104 11:14:12 -3364.120609 23.434923 BFGS: 105 11:14:12 -3367.853850 22.810554 BFGS: 106 11:14:12 -3371.487966 22.192437 BFGS: 107 11:14:12 -3375.023935 21.580521 BFGS: 108 11:14:13 -3378.462723 20.974757 BFGS: 109 11:14:13 -3381.805284 20.375094 BFGS: 110 11:14:13 -3385.052560 19.781482 BFGS: 111 11:14:13 -3388.205482 19.193871 BFGS: 112 11:14:13 -3391.264969 18.612213 BFGS: 113 11:14:13 -3394.231932 18.036458 BFGS: 114 11:14:13 -3397.107273 17.466559 BFGS: 115 11:14:13 -3399.891884 16.902468 BFGS: 116 11:14:13 -3402.586653 16.344138 BFGS: 117 11:14:13 -3405.192455 15.791522 BFGS: 118 11:14:13 -3407.710161 15.244575 BFGS: 119 11:14:14 -3410.140632 14.703250 BFGS: 120 11:14:14 -3412.485156 14.172344 BFGS: 121 11:14:14 -3414.745000 13.661479 BFGS: 122 11:14:14 -3416.919996 13.136773 BFGS: 123 11:14:14 -3419.012496 12.617458 BFGS: 124 11:14:14 -3421.022660 12.103518 BFGS: 125 11:14:14 -3422.950961 11.594923 BFGS: 126 11:14:14 -3424.798036 11.091639 BFGS: 127 11:14:14 -3426.564595 10.593629 BFGS: 128 11:14:15 -3428.251388 10.100852 BFGS: 129 11:14:15 -3429.859181 9.613269 BFGS: 130 11:14:15 -3431.388743 9.130842 BFGS: 131 11:14:15 -3432.840843 8.653532 BFGS: 132 11:14:15 -3434.216248 8.181299 BFGS: 133 11:14:15 -3435.515717 7.714107 BFGS: 134 11:14:15 -3436.740006 7.251917 BFGS: 135 11:14:15 -3437.891062 6.804299 BFGS: 136 11:14:15 -3438.967043 6.351901 BFGS: 137 11:14:15 -3439.970719 5.904404 BFGS: 138 11:14:16 -3440.902562 5.461776 BFGS: 139 11:14:16 -3441.763141 5.023982 BFGS: 140 11:14:16 -3442.553076 4.590990 BFGS: 141 11:14:16 -3443.273018 4.162769 BFGS: 142 11:14:16 -3443.923629 3.739287 BFGS: 143 11:14:16 -3444.505579 3.320516 BFGS: 144 11:14:16 -3445.019534 2.906429 BFGS: 145 11:14:16 -3445.466159 2.497003 BFGS: 146 11:14:16 -3445.846109 2.092219 BFGS: 147 11:14:17 -3446.160034 1.692061 BFGS: 148 11:14:17 -3446.410709 1.315620 BFGS: 149 11:14:17 -3446.596622 0.924409 BFGS: 150 11:14:17 -3446.718763 0.537875 BFGS: 151 11:14:17 -3446.777554 0.156171 BFGS: 152 11:14:17 -3446.783454 0.015398 BFGS: 153 11:14:17 -3446.783481 0.011451 BFGS: 154 11:14:17 -3446.783516 0.002091 BFGS: 155 11:14:18 -3446.783516 0.001156 BFGS: 156 11:14:18 -3446.783516 0.000494 BFGS: 157 11:14:18 -3446.783516 0.000083 BFGS: 158 11:14:18 -3446.783516 0.000008 BFGS: 159 11:14:18 -3446.783516 0.000002 BFGS: 160 11:14:18 -3446.783516 0.000000 BFGS: 161 11:14:18 -3446.783516 0.000000 Minimization converged after 161 steps. Maximum force component: 3.01759880419797e-09 eV/Angstrom Maximum stress component: 1.4041481747830294e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[9.15995285e-01 9.15995285e-01 9.15995285e-01] [8.40047153e-02 5.84004715e-01 4.15995285e-01] [5.84004715e-01 4.15995285e-01 8.40047153e-02] [4.15995285e-01 8.40047153e-02 5.84004715e-01] [6.65995285e-01 1.65995285e-01 8.34004715e-01] [3.34004715e-01 3.34004715e-01 3.34004715e-01] [1.65995285e-01 8.34004715e-01 6.65995285e-01] [8.34004715e-01 6.65995285e-01 1.65995285e-01] [1.65995285e-01 6.65995285e-01 8.34004715e-01] [6.65995285e-01 8.34004715e-01 1.65995285e-01] [8.34004715e-01 1.65995285e-01 6.65995285e-01] [5.84004715e-01 8.40047153e-02 4.15995285e-01] [8.40047153e-02 4.15995285e-01 5.84004715e-01] [4.15995285e-01 5.84004715e-01 8.40047153e-02] [9.15995285e-01 4.15995285e-01 4.15995285e-01] [8.40047153e-02 8.40047153e-02 9.15995285e-01] [5.84004715e-01 9.15995285e-01 5.84004715e-01] [6.65995285e-01 6.65995285e-01 3.34004715e-01] [3.34004715e-01 8.34004715e-01 8.34004715e-01] [1.65995285e-01 3.34004715e-01 1.65995285e-01] [1.65995285e-01 1.65995285e-01 3.34004715e-01] [6.65995285e-01 3.34004715e-01 6.65995285e-01] [5.84004715e-01 5.84004715e-01 9.15995285e-01] [8.40047153e-02 9.15995285e-01 8.40047153e-02] [4.15995285e-01 9.15995285e-01 4.15995285e-01] [9.15995285e-01 8.40047153e-02 8.40047153e-02] [8.34004715e-01 3.34004715e-01 8.34004715e-01] [3.34004715e-01 6.65995285e-01 6.65995285e-01] [3.34004715e-01 1.65995285e-01 1.65995285e-01] [9.15995285e-01 5.84004715e-01 5.84004715e-01] [4.15995285e-01 4.15995285e-01 9.15995285e-01] [8.34004715e-01 8.34004715e-01 3.34004715e-01] [3.09150601e-01 1.00000000e+00 1.33086748e-32] [6.90849399e-01 5.00000000e-01 5.00000000e-01] [1.90849399e-01 5.00000000e-01 1.25004260e-32] [8.09150601e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 3.09150601e-01 1.70188325e-33] [5.00000000e-01 6.90849399e-01 5.00000000e-01] [1.00000000e+00 1.90849399e-01 5.00000000e-01] [5.00000000e-01 8.09150601e-01 6.22403016e-33] [1.00000000e+00 1.00000000e+00 3.09150601e-01] [5.00000000e-01 5.00000000e-01 6.90849399e-01] [5.00000000e-01 1.00000000e+00 1.90849399e-01] [1.00000000e+00 5.00000000e-01 8.09150601e-01] [7.50000000e-01 5.59150601e-01 7.50000000e-01] [2.50000000e-01 9.40849399e-01 2.50000000e-01] [2.50000000e-01 4.40849399e-01 7.50000000e-01] [7.50000000e-01 5.91506008e-02 2.50000000e-01] [5.91506008e-02 2.50000000e-01 7.50000000e-01] [4.40849399e-01 7.50000000e-01 2.50000000e-01] [9.40849399e-01 2.50000000e-01 2.50000000e-01] [5.59150601e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.40849399e-01] [2.50000000e-01 7.50000000e-01 5.91506008e-02] [7.50000000e-01 7.50000000e-01 5.59150601e-01] [2.50000000e-01 2.50000000e-01 9.40849399e-01] [5.91506008e-02 7.50000000e-01 2.50000000e-01] [4.40849399e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 5.91506008e-02 7.50000000e-01] [7.50000000e-01 4.40849399e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 5.91506008e-02] [2.50000000e-01 7.50000000e-01 4.40849399e-01] [1.00000000e+00 8.09150601e-01 5.00000000e-01] [5.00000000e-01 1.90849399e-01 1.47970332e-32] [1.90849399e-01 1.00000000e+00 5.00000000e-01] [8.09150601e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.00000000e+00 8.09150601e-01] [1.00000000e+00 5.00000000e-01 1.90849399e-01] [3.09150601e-01 5.00000000e-01 5.00000000e-01] [6.90849399e-01 1.00000000e+00 1.36463280e-32] [1.00000000e+00 6.90849399e-01 0.00000000e+00] [5.00000000e-01 3.09150601e-01 5.00000000e-01] [9.40849399e-01 7.50000000e-01 7.50000000e-01] [5.59150601e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.40849399e-01] [2.50000000e-01 2.50000000e-01 5.59150601e-01] [2.50000000e-01 5.59150601e-01 2.50000000e-01] [7.50000000e-01 9.40849399e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.09150601e-01] [1.00000000e+00 1.00000000e+00 6.90849399e-01] [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]] cellpar = Cell([[12.87247709128479, 2.5682275531013485e-32, 1.7623385310208381e-32], [1.450392231847272e-32, 12.87247709128479, -1.0588341778573757e-18], [-1.7743483361988736e-32, -1.0588341778573112e-18, 12.87247709128479]]) forces = [[ 3.01759880e-09 3.01759880e-09 3.01759880e-09] [-3.01759880e-09 -3.01759880e-09 3.01759880e-09] [-3.01759880e-09 3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 -3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 3.01759880e-09 -3.01759880e-09] [-3.01759880e-09 -3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 -3.01759880e-09 3.01759880e-09] [-3.01759880e-09 3.01759880e-09 3.01759880e-09] [ 3.01759880e-09 3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 -3.01759880e-09 3.01759880e-09] [-3.01759880e-09 3.01759880e-09 3.01759880e-09] [-3.01759880e-09 -3.01759880e-09 3.01759880e-09] [-3.01759880e-09 3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 -3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 3.01759880e-09 3.01759880e-09] [-3.01759880e-09 -3.01759880e-09 3.01759880e-09] [-3.01759880e-09 3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 3.01759880e-09 -3.01759880e-09] [-3.01759880e-09 -3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 -3.01759880e-09 3.01759880e-09] [ 3.01759880e-09 3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 -3.01759880e-09 3.01759880e-09] [-3.01759880e-09 -3.01759880e-09 3.01759880e-09] [-3.01759880e-09 3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 3.01759880e-09 3.01759880e-09] [ 3.01759880e-09 -3.01759880e-09 -3.01759880e-09] [-3.01759880e-09 -3.01759880e-09 -3.01759880e-09] [-3.01759880e-09 3.01759880e-09 3.01759880e-09] [-3.01759880e-09 3.01759880e-09 3.01759880e-09] [ 3.01759880e-09 -3.01759880e-09 -3.01759880e-09] [ 3.01759880e-09 3.01759880e-09 3.01759880e-09] [-3.01759880e-09 -3.01759880e-09 -3.01759880e-09] [ 1.51928871e-10 -1.86167555e-29 -1.26932424e-29] [-1.51928871e-10 1.01545939e-29 -8.46216161e-31] [-1.51928871e-10 2.20016202e-29 -4.44263484e-30] [ 1.51928871e-10 1.90398636e-30 -9.09682373e-30] [-1.10008101e-29 1.51928871e-10 -1.58818751e-29] [-1.10008101e-29 -1.51928871e-10 1.08045781e-29] [ 5.71195909e-30 -1.51928871e-10 2.96328877e-29] [ 1.35394586e-29 1.51928871e-10 -1.01699160e-29] [-2.09419474e-43 -1.22854564e-29 1.51928871e-10] [ 2.32709444e-30 3.11137660e-29 -1.51928871e-10] [ 2.20016202e-29 1.67280913e-29 -1.51928871e-10] [ 3.38486464e-30 -1.92667397e-29 1.51928871e-10] [ 8.88526969e-30 1.51928871e-10 -4.45795692e-30] [ 8.46216161e-30 -1.51928871e-10 2.75173473e-29] [ 1.81936475e-29 -1.51928871e-10 2.76552460e-30] [-1.26932424e-29 1.51928871e-10 -2.60364690e-29] [ 1.51928871e-10 -1.40683437e-29 -2.36940525e-29] [-1.51928871e-10 1.05777020e-29 -2.11554040e-31] [-1.51928871e-10 2.70789171e-29 1.94629717e-29] [ 1.51928871e-10 6.76972929e-30 3.80797272e-30] [ 2.07322959e-29 1.75743074e-29 -1.51928871e-10] [-1.14239182e-29 -2.01129559e-29 1.51928871e-10] [-1.42798977e-29 -2.26516044e-29 1.51928871e-10] [ 1.33279045e-29 1.88436317e-29 -1.51928871e-10] [ 1.51928871e-10 5.07729697e-30 1.90398636e-30] [-1.51928871e-10 1.18470263e-29 -3.59641868e-30] [-3.75508421e-30 1.51928871e-10 -1.45067738e-29] [-6.76972929e-30 -1.51928871e-10 1.12276862e-29] [-8.88526969e-30 -5.72728116e-30 1.51928871e-10] [ 7.49694630e-30 4.29929139e-30 -1.51928871e-10] [-3.72335111e-29 1.51928871e-10 1.04244812e-30] [ 2.45402687e-29 -1.51928871e-10 1.16507943e-29] [-1.51928871e-10 2.20016202e-29 1.35394586e-29] [ 1.51928871e-10 -8.46216161e-30 -3.38486464e-30] [ 5.07729697e-30 -4.03484884e-30 1.51928871e-10] [ 1.86167555e-29 3.28061983e-29 -1.51928871e-10] [ 1.51928871e-10 3.04637818e-29 1.18470263e-29] [-1.51928871e-10 3.38486464e-30 8.46216161e-30] [ 1.35394586e-29 -1.51928871e-10 2.09591721e-29] [ 1.01545939e-29 1.51928871e-10 1.11970421e-29] [-1.51928871e-10 -3.99837136e-29 -1.48087828e-29] [ 1.51928871e-10 -5.92351313e-30 -2.03091879e-29] [-1.48087828e-30 1.08045781e-29 -1.51928871e-10] [-1.26932424e-29 -7.10238243e-30 1.51928871e-10] [-2.24247283e-29 1.51928871e-10 -3.70372791e-29] [ 1.01545939e-29 -1.51928871e-10 -4.42731277e-30] [-8.46216161e-31 -1.75743074e-29 1.51928871e-10] [ 1.35394586e-29 1.58818751e-29 -1.51928871e-10] [-1.07760339e-30 -3.13227333e-49 3.80797272e-30] [-8.46216161e-31 5.02440846e-30 -3.58319656e-30] [-1.69243232e-30 4.17636444e-49 -5.07729697e-30] [ 5.28885101e-30 7.77461098e-30 5.07729697e-30] [-3.38486464e-30 -2.11554040e-30 4.23108080e-31] [-5.07729697e-30 -1.74015185e-49 2.11554040e-30] [ 9.38771053e-31 -4.13852591e-30 1.69243232e-30] [ 2.96175656e-30 1.69243232e-30 3.80797272e-30] [-2.11554040e-30 -1.69243232e-30 -2.90886805e-30] [-3.38486464e-30 1.05777020e-30 -4.65418888e-30] [-2.53864848e-30 8.99104671e-31 -3.22619911e-30] [-2.11554040e-31 3.38486464e-30 -1.69243232e-30] [ 1.48087828e-30 -8.46216161e-31 2.98820082e-30] [ 3.38486464e-30 -2.11554040e-30 1.69243232e-30] [ 3.70219570e-30 -5.50040505e-30 4.52439481e-49] [ 2.99150635e-30 -8.46216161e-31 4.09885953e-30]] stress = [ 1.40414817e-11 1.40414817e-11 1.40414817e-11 2.21751944e-31 -6.34767839e-33 -5.71826350e-51] energy per atom = -35.90399496197322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0