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 16:59:01 -1931.501162 219.4301 BFGS: 1 16:59:01 -2218.172002 133.7537 BFGS: 2 16:59:01 -2242.874202 131.9583 BFGS: 3 16:59:02 -2264.552362 130.2650 BFGS: 4 16:59:02 -2285.114519 128.6324 BFGS: 5 16:59:02 -2305.338341 127.0169 BFGS: 6 16:59:03 -2325.294386 125.4171 BFGS: 7 16:59:03 -2345.000313 123.8320 BFGS: 8 16:59:03 -2364.459111 122.2613 BFGS: 9 16:59:04 -2383.673330 120.7050 BFGS: 10 16:59:04 -2402.645191 119.1629 BFGS: 11 16:59:05 -2421.376891 117.6349 BFGS: 12 16:59:05 -2439.870602 116.1210 BFGS: 13 16:59:06 -2458.128477 114.6208 BFGS: 14 16:59:06 -2476.152652 113.1344 BFGS: 15 16:59:06 -2493.945240 111.6617 BFGS: 16 16:59:07 -2511.508341 110.2024 BFGS: 17 16:59:07 -2528.844033 108.7566 BFGS: 18 16:59:07 -2545.958645 107.3545 BFGS: 19 16:59:07 -2562.834045 105.9460 BFGS: 20 16:59:08 -2579.500819 104.5398 BFGS: 21 16:59:08 -2595.953276 103.1462 BFGS: 22 16:59:08 -2612.191929 101.7883 BFGS: 23 16:59:09 -2628.194078 100.4211 BFGS: 24 16:59:09 -2643.999961 99.0657 BFGS: 25 16:59:10 -2659.598211 97.7226 BFGS: 26 16:59:10 -2674.987820 96.3919 BFGS: 27 16:59:10 -2690.170020 95.0735 BFGS: 28 16:59:11 -2705.147819 93.7800 BFGS: 29 16:59:11 -2719.902340 92.4866 BFGS: 30 16:59:12 -2734.470114 91.2045 BFGS: 31 16:59:12 -2748.841448 89.9342 BFGS: 32 16:59:12 -2763.015405 88.6755 BFGS: 33 16:59:13 -2776.993089 87.4285 BFGS: 34 16:59:13 -2790.776109 86.1931 BFGS: 35 16:59:14 -2804.366195 84.9691 BFGS: 36 16:59:14 -2817.765095 83.7564 BFGS: 37 16:59:14 -2830.974555 82.5550 BFGS: 38 16:59:15 -2843.996673 81.3712 BFGS: 39 16:59:15 -2856.829662 80.1921 BFGS: 40 16:59:16 -2869.480999 79.0240 BFGS: 41 16:59:16 -2881.950533 77.8667 BFGS: 42 16:59:17 -2894.239385 76.7201 BFGS: 43 16:59:17 -2906.349045 75.5843 BFGS: 44 16:59:17 -2918.281107 74.4590 BFGS: 45 16:59:18 -2930.037184 73.3443 BFGS: 46 16:59:19 -2941.618890 72.2399 BFGS: 47 16:59:19 -2953.027825 71.1460 BFGS: 48 16:59:19 -2964.265578 70.0622 BFGS: 49 16:59:20 -2975.333726 68.9886 BFGS: 50 16:59:20 -2986.233830 67.9250 BFGS: 51 16:59:20 -2996.967439 66.8715 BFGS: 52 16:59:21 -3007.536088 65.8278 BFGS: 53 16:59:21 -3017.941300 64.7940 BFGS: 54 16:59:22 -3028.184584 63.7698 BFGS: 55 16:59:22 -3038.267435 62.7553 BFGS: 56 16:59:22 -3048.191338 61.7504 BFGS: 57 16:59:23 -3057.957763 60.7549 BFGS: 58 16:59:23 -3067.568167 59.7689 BFGS: 59 16:59:23 -3077.023996 58.7921 BFGS: 60 16:59:24 -3086.326683 57.8246 BFGS: 61 16:59:24 -3095.477648 56.8662 BFGS: 62 16:59:24 -3104.478300 55.9169 BFGS: 63 16:59:24 -3113.330198 54.9816 BFGS: 64 16:59:24 -3122.028608 54.0505 BFGS: 65 16:59:25 -3130.584952 53.1281 BFGS: 66 16:59:25 -3138.998026 52.2144 BFGS: 67 16:59:25 -3147.268240 51.3093 BFGS: 68 16:59:25 -3155.399192 50.4390 BFGS: 69 16:59:26 -3163.384201 49.5513 BFGS: 70 16:59:26 -3171.233702 48.6718 BFGS: 71 16:59:26 -3178.946678 47.8008 BFGS: 72 16:59:27 -3186.523466 46.9380 BFGS: 73 16:59:27 -3193.966237 46.0984 BFGS: 74 16:59:27 -3201.263565 45.2523 BFGS: 75 16:59:28 -3208.433753 44.4142 BFGS: 76 16:59:28 -3215.475290 43.5841 BFGS: 77 16:59:28 -3222.387855 42.7619 BFGS: 78 16:59:29 -3229.171856 41.9476 BFGS: 79 16:59:29 -3235.828095 41.1412 BFGS: 80 16:59:30 -3242.357767 40.3524 BFGS: 81 16:59:30 -3248.762078 39.5614 BFGS: 82 16:59:30 -3255.042545 38.7978 BFGS: 83 16:59:31 -3261.192404 38.0223 BFGS: 84 16:59:31 -3267.225214 37.2541 BFGS: 85 16:59:32 -3273.139622 36.4933 BFGS: 86 16:59:32 -3278.935469 35.7399 BFGS: 87 16:59:32 -3284.613585 35.0135 BFGS: 88 16:59:33 -3290.168383 34.2945 BFGS: 89 16:59:33 -3295.610688 33.5630 BFGS: 90 16:59:33 -3300.941936 32.8384 BFGS: 91 16:59:34 -3306.160812 32.1209 BFGS: 92 16:59:34 -3311.267764 31.4143 BFGS: 93 16:59:34 -3316.261881 30.7108 BFGS: 94 16:59:35 -3321.145678 30.0141 BFGS: 95 16:59:35 -3325.919781 29.3243 BFGS: 96 16:59:35 -3330.585032 28.6414 BFGS: 97 16:59:36 -3335.142372 27.9651 BFGS: 98 16:59:36 -3339.592785 27.2955 BFGS: 99 16:59:37 -3343.937268 26.6326 BFGS: 100 16:59:37 -3348.178425 25.9958 BFGS: 101 16:59:38 -3352.316734 25.3460 BFGS: 102 16:59:38 -3356.352904 24.7026 BFGS: 103 16:59:38 -3360.287270 24.0656 BFGS: 104 16:59:39 -3364.120609 23.4349 BFGS: 105 16:59:39 -3367.853850 22.8106 BFGS: 106 16:59:39 -3371.487966 22.1924 BFGS: 107 16:59:40 -3375.023935 21.5805 BFGS: 108 16:59:40 -3378.462723 20.9748 BFGS: 109 16:59:41 -3381.805284 20.3751 BFGS: 110 16:59:41 -3385.052560 19.7815 BFGS: 111 16:59:42 -3388.205482 19.1939 BFGS: 112 16:59:43 -3391.264969 18.6122 BFGS: 113 16:59:43 -3394.231932 18.0365 BFGS: 114 16:59:43 -3397.107273 17.4666 BFGS: 115 16:59:44 -3399.891884 16.9025 BFGS: 116 16:59:44 -3402.586653 16.3441 BFGS: 117 16:59:45 -3405.192455 15.7915 BFGS: 118 16:59:45 -3407.710161 15.2446 BFGS: 119 16:59:45 -3410.140632 14.7033 BFGS: 120 16:59:46 -3412.485156 14.1723 BFGS: 121 16:59:46 -3414.745000 13.6615 BFGS: 122 16:59:46 -3416.919996 13.1368 BFGS: 123 16:59:47 -3419.012496 12.6175 BFGS: 124 16:59:47 -3421.022660 12.1035 BFGS: 125 16:59:48 -3422.950961 11.5949 BFGS: 126 16:59:48 -3424.798036 11.0916 BFGS: 127 16:59:49 -3426.564595 10.5936 BFGS: 128 16:59:49 -3428.251388 10.1009 BFGS: 129 16:59:50 -3429.859181 9.6133 BFGS: 130 16:59:50 -3431.388743 9.1308 BFGS: 131 16:59:50 -3432.840843 8.6535 BFGS: 132 16:59:51 -3434.216248 8.1813 BFGS: 133 16:59:51 -3435.515717 7.7141 BFGS: 134 16:59:52 -3436.740006 7.2519 BFGS: 135 16:59:52 -3437.891062 6.8043 BFGS: 136 16:59:53 -3438.967043 6.3519 BFGS: 137 16:59:53 -3439.970719 5.9044 BFGS: 138 16:59:54 -3440.902562 5.4618 BFGS: 139 16:59:54 -3441.763141 5.0240 BFGS: 140 16:59:54 -3442.553076 4.5910 BFGS: 141 16:59:55 -3443.273018 4.1628 BFGS: 142 16:59:55 -3443.923629 3.7393 BFGS: 143 16:59:55 -3444.505579 3.3205 BFGS: 144 16:59:55 -3445.019534 2.9064 BFGS: 145 16:59:55 -3445.466159 2.4970 BFGS: 146 16:59:56 -3445.846109 2.0922 BFGS: 147 16:59:56 -3446.160034 1.6921 BFGS: 148 16:59:56 -3446.410709 1.3156 BFGS: 149 16:59:57 -3446.596622 0.9244 BFGS: 150 16:59:57 -3446.718763 0.5379 BFGS: 151 16:59:58 -3446.777554 0.1562 BFGS: 152 16:59:58 -3446.783454 0.0154 BFGS: 153 16:59:58 -3446.783481 0.0115 BFGS: 154 16:59:59 -3446.783516 0.0021 BFGS: 155 16:59:59 -3446.783516 0.0012 BFGS: 156 16:59:59 -3446.783516 0.0005 BFGS: 157 17:00:00 -3446.783516 0.0001 BFGS: 158 17:00:00 -3446.783516 0.0000 BFGS: 159 17:00:00 -3446.783516 0.0000 BFGS: 160 17:00:01 -3446.783516 0.0000 BFGS: 161 17:00:01 -3446.783516 0.0000 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