element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:40:19 -406.090951 1.2825 BFGS: 1 16:40:19 -407.151846 1.2997 BFGS: 2 16:40:20 -409.777476 1.2976 BFGS: 3 16:40:20 -412.132606 1.2319 BFGS: 4 16:40:20 -414.219074 1.1210 BFGS: 5 16:40:21 -416.000410 1.0959 BFGS: 6 16:40:22 -417.421545 1.0673 BFGS: 7 16:40:22 -418.361918 1.0383 BFGS: 8 16:40:23 -418.878343 1.0113 BFGS: 9 16:40:24 -419.111954 0.9897 BFGS: 10 16:40:25 -419.259264 0.9779 BFGS: 11 16:40:26 -419.424448 0.9713 BFGS: 12 16:40:27 -419.592220 0.9677 BFGS: 13 16:40:28 -419.749092 0.9650 BFGS: 14 16:40:29 -419.889110 0.9622 BFGS: 15 16:40:30 -420.014513 0.9588 BFGS: 16 16:40:31 -420.130291 0.9546 BFGS: 17 16:40:32 -420.240753 0.9498 BFGS: 18 16:40:33 -420.348763 0.9444 BFGS: 19 16:40:34 -420.456019 0.9386 BFGS: 20 16:40:35 -420.563459 0.9324 BFGS: 21 16:40:36 -420.671571 0.9260 BFGS: 22 16:40:37 -420.780584 0.9193 BFGS: 23 16:40:38 -420.890580 0.9124 BFGS: 24 16:40:39 -421.001557 0.9053 BFGS: 25 16:40:41 -421.113470 0.8980 BFGS: 26 16:40:42 -421.226245 0.8906 BFGS: 27 16:40:42 -421.339798 0.8831 BFGS: 28 16:40:43 -421.454036 0.8754 BFGS: 29 16:40:44 -421.568866 0.8676 BFGS: 30 16:40:45 -421.684191 0.8596 BFGS: 31 16:40:46 -421.799918 0.8516 BFGS: 32 16:40:47 -421.915953 0.8434 BFGS: 33 16:40:47 -422.032203 0.8351 BFGS: 34 16:40:48 -422.148578 0.8267 BFGS: 35 16:40:49 -422.264989 0.8182 BFGS: 36 16:40:49 -422.381347 0.8096 BFGS: 37 16:40:50 -422.497567 0.8009 BFGS: 38 16:40:51 -422.613563 0.7920 BFGS: 39 16:40:52 -422.729250 0.7830 BFGS: 40 16:40:53 -422.844548 0.7740 BFGS: 41 16:40:53 -422.959375 0.7648 BFGS: 42 16:40:54 -423.073651 0.7554 BFGS: 43 16:40:55 -423.187300 0.7460 BFGS: 44 16:40:56 -423.300243 0.7364 BFGS: 45 16:40:57 -423.412406 0.7267 BFGS: 46 16:40:58 -423.523716 0.7169 BFGS: 47 16:40:59 -423.634101 0.7069 BFGS: 48 16:40:59 -423.743491 0.6968 BFGS: 49 16:41:00 -423.851818 0.6866 BFGS: 50 16:41:01 -423.959014 0.6762 BFGS: 51 16:41:02 -424.065014 0.6657 BFGS: 52 16:41:03 -424.169755 0.6550 BFGS: 53 16:41:04 -424.273175 0.6442 BFGS: 54 16:41:04 -424.375212 0.6332 BFGS: 55 16:41:05 -424.475810 0.6221 BFGS: 56 16:41:06 -424.574909 0.6108 BFGS: 57 16:41:07 -424.672454 0.5994 BFGS: 58 16:41:08 -424.768390 0.5878 BFGS: 59 16:41:08 -424.862664 0.5760 BFGS: 60 16:41:10 -424.955225 0.5641 BFGS: 61 16:41:11 -425.046021 0.5520 BFGS: 62 16:41:12 -425.135003 0.5397 BFGS: 63 16:41:13 -425.222123 0.5273 BFGS: 64 16:41:14 -425.307333 0.5147 BFGS: 65 16:41:14 -425.390587 0.5019 BFGS: 66 16:41:15 -425.471841 0.4889 BFGS: 67 16:41:16 -425.551048 0.4758 BFGS: 68 16:41:17 -425.628167 0.4624 BFGS: 69 16:41:18 -425.703154 0.4489 BFGS: 70 16:41:19 -425.775968 0.4352 BFGS: 71 16:41:20 -425.846567 0.4213 BFGS: 72 16:41:21 -425.914911 0.4072 BFGS: 73 16:41:22 -425.980960 0.3929 BFGS: 74 16:41:23 -426.044675 0.3785 BFGS: 75 16:41:24 -426.106018 0.3638 BFGS: 76 16:41:25 -426.164949 0.3489 BFGS: 77 16:41:26 -426.221433 0.3339 BFGS: 78 16:41:27 -426.275431 0.3186 BFGS: 79 16:41:27 -426.326907 0.3032 BFGS: 80 16:41:28 -426.375825 0.2876 BFGS: 81 16:41:28 -426.422148 0.2717 BFGS: 82 16:41:29 -426.465843 0.2557 BFGS: 83 16:41:29 -426.506872 0.2395 BFGS: 84 16:41:30 -426.545203 0.2230 BFGS: 85 16:41:31 -426.580800 0.2064 BFGS: 86 16:41:32 -426.613629 0.1896 BFGS: 87 16:41:32 -426.643656 0.1725 BFGS: 88 16:41:33 -426.670848 0.1553 BFGS: 89 16:41:34 -426.695172 0.1379 BFGS: 90 16:41:35 -426.716594 0.1202 BFGS: 91 16:41:36 -426.735081 0.1024 BFGS: 92 16:41:36 -426.750600 0.0844 BFGS: 93 16:41:37 -426.763120 0.0661 BFGS: 94 16:41:38 -426.772607 0.0477 BFGS: 95 16:41:38 -426.779029 0.0291 BFGS: 96 16:41:39 -426.782353 0.0103 BFGS: 97 16:41:40 -426.782853 0.0024 BFGS: 98 16:41:41 -426.782860 0.0020 BFGS: 99 16:41:42 -426.782873 0.0001 BFGS: 100 16:41:42 -426.782873 0.0001 BFGS: 101 16:41:43 -426.782873 0.0001 BFGS: 102 16:41:43 -426.782873 0.0001 BFGS: 103 16:41:44 -426.782873 0.0000 BFGS: 104 16:41:45 -426.782873 0.0000 BFGS: 105 16:41:45 -426.782873 0.0000 BFGS: 106 16:41:46 -426.782873 0.0000 BFGS: 107 16:41:47 -426.782873 0.0000 Minimization converged after 107 steps. Maximum force component: 2.8040777432445204e-09 eV/Angstrom Maximum stress component: 1.0294557112064146e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.41454412e-33 6.10194420e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.16717324e-34 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.03539058e-01 9.03539058e-01 9.03539058e-01] [9.64609422e-02 5.96460942e-01 4.03539058e-01] [5.96460942e-01 4.03539058e-01 9.64609422e-02] [4.03539058e-01 9.64609422e-02 5.96460942e-01] [6.53539058e-01 1.53539058e-01 8.46460942e-01] [3.46460942e-01 3.46460942e-01 3.46460942e-01] [1.53539058e-01 8.46460942e-01 6.53539058e-01] [8.46460942e-01 6.53539058e-01 1.53539058e-01] [1.53539058e-01 6.53539058e-01 8.46460942e-01] [6.53539058e-01 8.46460942e-01 1.53539058e-01] [8.46460942e-01 1.53539058e-01 6.53539058e-01] [5.96460942e-01 9.64609422e-02 4.03539058e-01] [9.64609422e-02 4.03539058e-01 5.96460942e-01] [4.03539058e-01 5.96460942e-01 9.64609422e-02] [9.03539058e-01 4.03539058e-01 4.03539058e-01] [9.64609422e-02 9.64609422e-02 9.03539058e-01] [5.96460942e-01 9.03539058e-01 5.96460942e-01] [6.53539058e-01 6.53539058e-01 3.46460942e-01] [3.46460942e-01 8.46460942e-01 8.46460942e-01] [1.53539058e-01 3.46460942e-01 1.53539058e-01] [1.53539058e-01 1.53539058e-01 3.46460942e-01] [6.53539058e-01 3.46460942e-01 6.53539058e-01] [5.96460942e-01 5.96460942e-01 9.03539058e-01] [9.64609422e-02 9.03539058e-01 9.64609422e-02] [4.03539058e-01 9.03539058e-01 4.03539058e-01] [9.03539058e-01 9.64609422e-02 9.64609422e-02] [8.46460942e-01 3.46460942e-01 8.46460942e-01] [3.46460942e-01 6.53539058e-01 6.53539058e-01] [3.46460942e-01 1.53539058e-01 1.53539058e-01] [9.03539058e-01 5.96460942e-01 5.96460942e-01] [4.03539058e-01 4.03539058e-01 9.03539058e-01] [8.46460942e-01 8.46460942e-01 3.46460942e-01] [4.38438582e-01 4.38438582e-01 2.56688192e-01] [5.61561418e-01 6.15614182e-02 7.56688192e-01] [6.15614182e-02 9.38438582e-01 7.43311808e-01] [9.38438582e-01 5.61561418e-01 2.43311808e-01] [2.56688192e-01 4.38438582e-01 4.38438582e-01] [7.56688192e-01 5.61561418e-01 6.15614182e-02] [7.43311808e-01 6.15614182e-02 9.38438582e-01] [2.43311808e-01 9.38438582e-01 5.61561418e-01] [4.38438582e-01 2.56688192e-01 4.38438582e-01] [6.15614182e-02 7.56688192e-01 5.61561418e-01] [9.38438582e-01 7.43311808e-01 6.15614182e-02] [5.61561418e-01 2.43311808e-01 9.38438582e-01] [1.88438582e-01 6.88438582e-01 4.93311808e-01] [8.11561418e-01 8.11561418e-01 9.93311808e-01] [6.88438582e-01 3.11561418e-01 6.68819238e-03] [3.11561418e-01 1.88438582e-01 5.06688192e-01] [1.88438582e-01 5.06688192e-01 3.11561418e-01] [3.11561418e-01 6.68819238e-03 6.88438582e-01] [8.11561418e-01 9.93311808e-01 8.11561418e-01] [6.88438582e-01 4.93311808e-01 1.88438582e-01] [6.68819238e-03 6.88438582e-01 3.11561418e-01] [5.06688192e-01 3.11561418e-01 1.88438582e-01] [4.93311808e-01 1.88438582e-01 6.88438582e-01] [9.93311808e-01 8.11561418e-01 8.11561418e-01] [6.88438582e-01 1.88438582e-01 4.93311808e-01] [1.88438582e-01 3.11561418e-01 5.06688192e-01] [3.11561418e-01 6.88438582e-01 6.68819238e-03] [4.93311808e-01 6.88438582e-01 1.88438582e-01] [5.06688192e-01 1.88438582e-01 3.11561418e-01] [6.68819238e-03 3.11561418e-01 6.88438582e-01] [1.88438582e-01 4.93311808e-01 6.88438582e-01] [3.11561418e-01 5.06688192e-01 1.88438582e-01] [6.88438582e-01 6.68819238e-03 3.11561418e-01] [6.15614182e-02 5.61561418e-01 7.56688192e-01] [5.61561418e-01 9.38438582e-01 2.43311808e-01] [9.38438582e-01 6.15614182e-02 7.43311808e-01] [6.15614182e-02 7.43311808e-01 9.38438582e-01] [9.38438582e-01 2.43311808e-01 5.61561418e-01] [5.61561418e-01 7.56688192e-01 6.15614182e-02] [2.43311808e-01 5.61561418e-01 9.38438582e-01] [7.43311808e-01 9.38438582e-01 6.15614182e-02] [7.56688192e-01 6.15614182e-02 5.61561418e-01] [4.38438582e-01 9.38438582e-01 7.56688192e-01] [5.61561418e-01 5.61561418e-01 2.56688192e-01] [6.15614182e-02 4.38438582e-01 2.43311808e-01] [2.56688192e-01 9.38438582e-01 9.38438582e-01] [7.43311808e-01 5.61561418e-01 4.38438582e-01] [2.43311808e-01 4.38438582e-01 6.15614182e-02] [4.38438582e-01 7.56688192e-01 9.38438582e-01] [6.15614182e-02 2.56688192e-01 6.15614182e-02] [5.61561418e-01 7.43311808e-01 4.38438582e-01] [1.88438582e-01 1.88438582e-01 9.93311808e-01] [8.11561418e-01 3.11561418e-01 4.93311808e-01] [6.88438582e-01 8.11561418e-01 5.06688192e-01] [1.88438582e-01 6.68819238e-03 8.11561418e-01] [8.11561418e-01 4.93311808e-01 3.11561418e-01] [6.88438582e-01 9.93311808e-01 6.88438582e-01] [6.68819238e-03 1.88438582e-01 8.11561418e-01] [5.06688192e-01 8.11561418e-01 6.88438582e-01] [9.93311808e-01 3.11561418e-01 3.11561418e-01] [6.88438582e-01 6.88438582e-01 9.93311808e-01] [1.88438582e-01 8.11561418e-01 6.68819238e-03] [5.06688192e-01 6.88438582e-01 8.11561418e-01] [6.68819238e-03 8.11561418e-01 1.88438582e-01] [1.88438582e-01 9.93311808e-01 1.88438582e-01] [6.88438582e-01 5.06688192e-01 8.11561418e-01] [6.15614182e-02 6.15614182e-02 2.56688192e-01] [5.61561418e-01 4.38438582e-01 7.43311808e-01] [6.15614182e-02 2.43311808e-01 4.38438582e-01] [5.61561418e-01 2.56688192e-01 5.61561418e-01] [2.43311808e-01 6.15614182e-02 4.38438582e-01] [7.43311808e-01 4.38438582e-01 5.61561418e-01] [9.38438582e-01 4.38438582e-01 7.56688192e-01] [4.38438582e-01 5.61561418e-01 7.43311808e-01] [7.56688192e-01 4.38438582e-01 9.38438582e-01] [2.56688192e-01 5.61561418e-01 5.61561418e-01] [9.38438582e-01 2.56688192e-01 9.38438582e-01] [4.38438582e-01 7.43311808e-01 5.61561418e-01] [3.11561418e-01 8.11561418e-01 4.93311808e-01] [8.11561418e-01 1.88438582e-01 6.68819238e-03] [8.11561418e-01 6.68819238e-03 1.88438582e-01] [3.11561418e-01 9.93311808e-01 3.11561418e-01] [9.93311808e-01 1.88438582e-01 1.88438582e-01] [4.93311808e-01 8.11561418e-01 3.11561418e-01] [8.11561418e-01 6.88438582e-01 5.06688192e-01] [9.93311808e-01 6.88438582e-01 6.88438582e-01] [8.11561418e-01 5.06688192e-01 6.88438582e-01] [4.38438582e-01 6.15614182e-02 2.43311808e-01] [4.38438582e-01 2.43311808e-01 6.15614182e-02] [2.56688192e-01 6.15614182e-02 6.15614182e-02] [9.38438582e-01 9.38438582e-01 2.56688192e-01] [7.56688192e-01 9.38438582e-01 4.38438582e-01] [9.38438582e-01 7.56688192e-01 4.38438582e-01] [3.11561418e-01 3.11561418e-01 9.93311808e-01] [3.11561418e-01 4.93311808e-01 8.11561418e-01] [4.93311808e-01 3.11561418e-01 8.11561418e-01]] cellpar = Cell([[14.218927487203684, -6.337492606158371e-33, -4.552234793447691e-33], [4.730186705911358e-32, 14.218927487203684, -9.407644143611814e-18], [4.53906973217286e-33, -9.407644143611785e-18, 14.218927487203684]]) forces = [[ 2.33682417e-31 2.26379841e-31 2.92103021e-31] [-3.54174913e-31 5.25785438e-31 9.49334818e-32] [ 2.92103021e-31 4.67364834e-31 5.25785438e-31] [ 1.75261813e-31 7.30257553e-31 -3.50523625e-31] [ 5.84206042e-32 5.84206042e-31 2.33682417e-31] [-4.67364834e-31 -3.50523625e-31 -7.01047251e-31] [-1.16841208e-31 -1.40209450e-30 5.84206042e-31] [-3.50523625e-31 -4.08944229e-31 -5.25785438e-31] [-2.80407774e-09 -2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 -2.80407774e-09 2.80407774e-09] [-2.80407774e-09 2.80407774e-09 2.80407774e-09] [-2.80407774e-09 -2.80407774e-09 2.80407774e-09] [ 2.80407774e-09 2.80407774e-09 2.80407774e-09] [-2.80407774e-09 2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 -2.80407774e-09 -2.80407774e-09] [-2.80407774e-09 -2.80407774e-09 2.80407774e-09] [-2.80407774e-09 2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 -2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 -2.80407774e-09 2.80407774e-09] [-2.80407774e-09 2.80407774e-09 2.80407774e-09] [-2.80407774e-09 -2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 -2.80407774e-09 2.80407774e-09] [-2.80407774e-09 -2.80407774e-09 2.80407774e-09] [ 2.80407774e-09 2.80407774e-09 2.80407774e-09] [-2.80407774e-09 2.80407774e-09 -2.80407774e-09] [-2.80407774e-09 -2.80407774e-09 2.80407774e-09] [-2.80407774e-09 2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 -2.80407774e-09 2.80407774e-09] [-2.80407774e-09 -2.80407774e-09 -2.80407774e-09] [-2.80407774e-09 2.80407774e-09 2.80407774e-09] [ 2.80407774e-09 2.80407774e-09 2.80407774e-09] [ 2.80407774e-09 -2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 -2.80407774e-09 -2.80407774e-09] [-2.80407774e-09 2.80407774e-09 2.80407774e-09] [-2.80407774e-09 -2.80407774e-09 -2.80407774e-09] [ 2.80407774e-09 2.80407774e-09 2.80407774e-09] [ 1.20086814e-10 1.20086814e-10 1.06667389e-09] [-1.20086814e-10 -1.20086814e-10 1.06667389e-09] [-1.20086814e-10 1.20086814e-10 -1.06667389e-09] [ 1.20086814e-10 -1.20086814e-10 -1.06667389e-09] [ 1.06667389e-09 1.20086814e-10 1.20086814e-10] [ 1.06667389e-09 -1.20086814e-10 -1.20086814e-10] [-1.06667389e-09 -1.20086814e-10 1.20086814e-10] [-1.06667389e-09 1.20086814e-10 -1.20086814e-10] [ 1.20086814e-10 1.06667389e-09 1.20086814e-10] [-1.20086814e-10 1.06667389e-09 -1.20086814e-10] [ 1.20086814e-10 -1.06667389e-09 -1.20086814e-10] [-1.20086814e-10 -1.06667389e-09 1.20086814e-10] [ 1.20086814e-10 1.20086814e-10 -1.06667389e-09] [-1.20086814e-10 -1.20086814e-10 -1.06667389e-09] [ 1.20086814e-10 -1.20086814e-10 1.06667389e-09] [-1.20086814e-10 1.20086814e-10 1.06667389e-09] [ 1.20086814e-10 1.06667389e-09 -1.20086814e-10] [-1.20086814e-10 1.06667389e-09 1.20086814e-10] [-1.20086814e-10 -1.06667389e-09 -1.20086814e-10] [ 1.20086814e-10 -1.06667389e-09 1.20086814e-10] [ 1.06667389e-09 1.20086814e-10 -1.20086814e-10] [ 1.06667389e-09 -1.20086814e-10 1.20086814e-10] [-1.06667389e-09 1.20086814e-10 1.20086814e-10] [-1.06667389e-09 -1.20086814e-10 -1.20086814e-10] [ 1.20086814e-10 1.20086814e-10 -1.06667389e-09] [ 1.20086814e-10 -1.20086814e-10 1.06667389e-09] [-1.20086814e-10 1.20086814e-10 1.06667389e-09] [-1.06667389e-09 1.20086814e-10 1.20086814e-10] [ 1.06667389e-09 1.20086814e-10 -1.20086814e-10] [ 1.06667389e-09 -1.20086814e-10 1.20086814e-10] [ 1.20086814e-10 -1.06667389e-09 1.20086814e-10] [-1.20086814e-10 1.06667389e-09 1.20086814e-10] [ 1.20086814e-10 1.06667389e-09 -1.20086814e-10] [-1.20086814e-10 -1.20086814e-10 1.06667389e-09] [-1.20086814e-10 1.20086814e-10 -1.06667389e-09] [ 1.20086814e-10 -1.20086814e-10 -1.06667389e-09] [-1.20086814e-10 -1.06667389e-09 1.20086814e-10] [ 1.20086814e-10 -1.06667389e-09 -1.20086814e-10] [-1.20086814e-10 1.06667389e-09 -1.20086814e-10] [-1.06667389e-09 -1.20086814e-10 1.20086814e-10] [-1.06667389e-09 1.20086814e-10 -1.20086814e-10] [ 1.06667389e-09 -1.20086814e-10 -1.20086814e-10] [ 1.20086814e-10 1.20086814e-10 1.06667389e-09] [-1.20086814e-10 -1.20086814e-10 1.06667389e-09] [-1.20086814e-10 1.20086814e-10 -1.06667389e-09] [ 1.06667389e-09 1.20086814e-10 1.20086814e-10] [-1.06667389e-09 -1.20086814e-10 1.20086814e-10] [-1.06667389e-09 1.20086814e-10 -1.20086814e-10] [ 1.20086814e-10 1.06667389e-09 1.20086814e-10] [-1.20086814e-10 1.06667389e-09 -1.20086814e-10] [-1.20086814e-10 -1.06667389e-09 1.20086814e-10] [ 1.20086814e-10 1.20086814e-10 -1.06667389e-09] [-1.20086814e-10 -1.20086814e-10 -1.06667389e-09] [ 1.20086814e-10 -1.20086814e-10 1.06667389e-09] [ 1.20086814e-10 1.06667389e-09 -1.20086814e-10] [-1.20086814e-10 -1.06667389e-09 -1.20086814e-10] [ 1.20086814e-10 -1.06667389e-09 1.20086814e-10] [ 1.06667389e-09 1.20086814e-10 -1.20086814e-10] [ 1.06667389e-09 -1.20086814e-10 1.20086814e-10] [-1.06667389e-09 -1.20086814e-10 -1.20086814e-10] [ 1.20086814e-10 1.20086814e-10 -1.06667389e-09] [ 1.20086814e-10 -1.20086814e-10 1.06667389e-09] [ 1.06667389e-09 1.20086814e-10 -1.20086814e-10] [ 1.06667389e-09 -1.20086814e-10 1.20086814e-10] [ 1.20086814e-10 -1.06667389e-09 1.20086814e-10] [ 1.20086814e-10 1.06667389e-09 -1.20086814e-10] [-1.20086814e-10 -1.20086814e-10 1.06667389e-09] [-1.20086814e-10 1.20086814e-10 -1.06667389e-09] [-1.20086814e-10 -1.06667389e-09 1.20086814e-10] [-1.20086814e-10 1.06667389e-09 -1.20086814e-10] [-1.06667389e-09 -1.20086814e-10 1.20086814e-10] [-1.06667389e-09 1.20086814e-10 -1.20086814e-10] [ 1.20086814e-10 1.20086814e-10 1.06667389e-09] [ 1.20086814e-10 -1.20086814e-10 -1.06667389e-09] [ 1.06667389e-09 1.20086814e-10 1.20086814e-10] [ 1.06667389e-09 -1.20086814e-10 -1.20086814e-10] [ 1.20086814e-10 1.06667389e-09 1.20086814e-10] [ 1.20086814e-10 -1.06667389e-09 -1.20086814e-10] [-1.20086814e-10 -1.20086814e-10 -1.06667389e-09] [-1.20086814e-10 1.20086814e-10 1.06667389e-09] [-1.20086814e-10 1.06667389e-09 1.20086814e-10] [-1.20086814e-10 -1.06667389e-09 -1.20086814e-10] [-1.06667389e-09 1.20086814e-10 1.20086814e-10] [-1.06667389e-09 -1.20086814e-10 -1.20086814e-10] [-1.20086814e-10 1.20086814e-10 1.06667389e-09] [-1.06667389e-09 1.20086814e-10 1.20086814e-10] [-1.20086814e-10 1.06667389e-09 1.20086814e-10] [ 1.20086814e-10 -1.20086814e-10 -1.06667389e-09] [ 1.20086814e-10 -1.06667389e-09 -1.20086814e-10] [ 1.06667389e-09 -1.20086814e-10 -1.20086814e-10] [ 1.20086814e-10 1.20086814e-10 1.06667389e-09] [ 1.06667389e-09 1.20086814e-10 1.20086814e-10] [ 1.20086814e-10 1.06667389e-09 1.20086814e-10] [-1.20086814e-10 -1.20086814e-10 -1.06667389e-09] [-1.20086814e-10 -1.06667389e-09 -1.20086814e-10] [-1.06667389e-09 -1.20086814e-10 -1.20086814e-10]] stress = [ 1.02945571e-11 1.02945571e-11 1.02945571e-11 1.95348153e-30 1.62575655e-34 -8.09995490e-53] energy per atom = -3.138109357976638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0