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 18:08:47 -406.090951 1.282479 BFGS: 1 18:08:48 -407.151846 1.299723 BFGS: 2 18:08:49 -409.777476 1.297591 BFGS: 3 18:08:50 -412.132606 1.231869 BFGS: 4 18:08:53 -414.219074 1.121000 BFGS: 5 18:08:54 -416.000410 1.095913 BFGS: 6 18:08:57 -417.421545 1.067281 BFGS: 7 18:08:58 -418.361918 1.038299 BFGS: 8 18:09:00 -418.878343 1.011335 BFGS: 9 18:09:01 -419.111954 0.989710 BFGS: 10 18:09:02 -419.259264 0.977926 BFGS: 11 18:09:03 -419.424448 0.971314 BFGS: 12 18:09:05 -419.592220 0.967678 BFGS: 13 18:09:06 -419.749092 0.965049 BFGS: 14 18:09:07 -419.889110 0.962249 BFGS: 15 18:09:08 -420.014513 0.958792 BFGS: 16 18:09:09 -420.130291 0.954603 BFGS: 17 18:09:10 -420.240753 0.949763 BFGS: 18 18:09:11 -420.348763 0.944389 BFGS: 19 18:09:12 -420.456019 0.938583 BFGS: 20 18:09:13 -420.563459 0.932425 BFGS: 21 18:09:13 -420.671571 0.925976 BFGS: 22 18:09:15 -420.780584 0.919281 BFGS: 23 18:09:16 -420.890580 0.912374 BFGS: 24 18:09:18 -421.001557 0.905280 BFGS: 25 18:09:19 -421.113470 0.898020 BFGS: 26 18:09:21 -421.226245 0.890607 BFGS: 27 18:09:23 -421.339798 0.883052 BFGS: 28 18:09:24 -421.454036 0.875365 BFGS: 29 18:09:25 -421.568866 0.867552 BFGS: 30 18:09:26 -421.684191 0.859617 BFGS: 31 18:09:27 -421.799918 0.851564 BFGS: 32 18:09:30 -421.915953 0.843396 BFGS: 33 18:09:32 -422.032203 0.835114 BFGS: 34 18:09:33 -422.148578 0.826719 BFGS: 35 18:09:35 -422.264989 0.818211 BFGS: 36 18:09:35 -422.381347 0.809591 BFGS: 37 18:09:36 -422.497567 0.800857 BFGS: 38 18:09:38 -422.613563 0.792008 BFGS: 39 18:09:39 -422.729250 0.783043 BFGS: 40 18:09:40 -422.844548 0.773961 BFGS: 41 18:09:42 -422.959375 0.764760 BFGS: 42 18:09:43 -423.073651 0.755438 BFGS: 43 18:09:44 -423.187300 0.745993 BFGS: 44 18:09:45 -423.300243 0.736421 BFGS: 45 18:09:46 -423.412406 0.726722 BFGS: 46 18:09:47 -423.523716 0.716893 BFGS: 47 18:09:48 -423.634101 0.706930 BFGS: 48 18:09:49 -423.743491 0.696832 BFGS: 49 18:09:50 -423.851818 0.686595 BFGS: 50 18:09:51 -423.959014 0.676218 BFGS: 51 18:09:52 -424.065014 0.665697 BFGS: 52 18:09:53 -424.169755 0.655030 BFGS: 53 18:09:55 -424.273175 0.644214 BFGS: 54 18:09:57 -424.375212 0.633246 BFGS: 55 18:09:58 -424.475810 0.622124 BFGS: 56 18:09:59 -424.574909 0.610846 BFGS: 57 18:10:01 -424.672454 0.599408 BFGS: 58 18:10:03 -424.768390 0.587809 BFGS: 59 18:10:04 -424.862664 0.576045 BFGS: 60 18:10:05 -424.955225 0.564115 BFGS: 61 18:10:07 -425.046021 0.552016 BFGS: 62 18:10:08 -425.135003 0.539746 BFGS: 63 18:10:09 -425.222123 0.527303 BFGS: 64 18:10:10 -425.307333 0.514684 BFGS: 65 18:10:11 -425.390587 0.501889 BFGS: 66 18:10:13 -425.471841 0.488914 BFGS: 67 18:10:14 -425.551048 0.475758 BFGS: 68 18:10:15 -425.628167 0.462419 BFGS: 69 18:10:15 -425.703154 0.448895 BFGS: 70 18:10:16 -425.775968 0.435186 BFGS: 71 18:10:17 -425.846567 0.421289 BFGS: 72 18:10:17 -425.914911 0.407202 BFGS: 73 18:10:18 -425.980960 0.392926 BFGS: 74 18:10:19 -426.044675 0.378458 BFGS: 75 18:10:20 -426.106018 0.363797 BFGS: 76 18:10:21 -426.164949 0.348942 BFGS: 77 18:10:22 -426.221433 0.333892 BFGS: 78 18:10:23 -426.275431 0.318647 BFGS: 79 18:10:24 -426.326907 0.303205 BFGS: 80 18:10:25 -426.375825 0.287566 BFGS: 81 18:10:26 -426.422148 0.271728 BFGS: 82 18:10:28 -426.465843 0.255692 BFGS: 83 18:10:29 -426.506872 0.239458 BFGS: 84 18:10:31 -426.545203 0.223023 BFGS: 85 18:10:32 -426.580800 0.206389 BFGS: 86 18:10:33 -426.613629 0.189555 BFGS: 87 18:10:34 -426.643656 0.172521 BFGS: 88 18:10:35 -426.670848 0.155288 BFGS: 89 18:10:37 -426.695172 0.137854 BFGS: 90 18:10:38 -426.716594 0.120221 BFGS: 91 18:10:40 -426.735081 0.102388 BFGS: 92 18:10:41 -426.750600 0.084358 BFGS: 93 18:10:43 -426.763120 0.066130 BFGS: 94 18:10:45 -426.772607 0.047707 BFGS: 95 18:10:47 -426.779029 0.029092 BFGS: 96 18:10:48 -426.782353 0.010290 BFGS: 97 18:10:49 -426.782853 0.002391 BFGS: 98 18:10:51 -426.782860 0.001961 BFGS: 99 18:10:51 -426.782873 0.000127 BFGS: 100 18:10:53 -426.782873 0.000098 BFGS: 101 18:10:53 -426.782873 0.000078 BFGS: 102 18:10:55 -426.782873 0.000078 BFGS: 103 18:10:55 -426.782873 0.000040 BFGS: 104 18:10:57 -426.782873 0.000011 BFGS: 105 18:10:58 -426.782873 0.000001 BFGS: 106 18:10:59 -426.782873 0.000000 BFGS: 107 18:11:00 -426.782873 0.000000 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