element(s): ['Ge'] 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: 2 Parameter values for parameter set 0: ['15.6125', '0.76090371', '0.43391562', '0.12783839'] Parameter values for parameter set 1: ['15.4152', '0.21692638', '0.56748263', '0.37042266'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.88590371 0.88590371 0.88590371] [0.55891562 0.55891562 0.25283839]] spacegroup = 227 cell = [[15.6125, 0, 0], [0, 15.6125, 0], [0, 0, 15.6125]] ========================================= Step Time Energy fmax BFGS: 0 18:25:28 -422.284601 0.5153 BFGS: 1 18:25:28 -422.458110 0.8150 BFGS: 2 18:25:29 -423.204003 1.0810 BFGS: 3 18:25:30 -424.973992 1.0971 BFGS: 4 18:25:30 -426.774821 1.1233 BFGS: 5 18:25:31 -428.622963 1.1555 BFGS: 6 18:25:32 -430.525746 1.1897 BFGS: 7 18:25:32 -432.482239 1.2223 BFGS: 8 18:25:33 -434.484652 1.2497 BFGS: 9 18:25:33 -436.519777 1.2689 BFGS: 10 18:25:34 -438.570243 1.2769 BFGS: 11 18:25:35 -440.615530 1.2713 BFGS: 12 18:25:35 -442.633544 1.2502 BFGS: 13 18:25:36 -444.600128 1.2118 BFGS: 14 18:25:36 -446.489679 1.1550 BFGS: 15 18:25:37 -448.275862 1.0788 BFGS: 16 18:25:38 -449.932280 0.9830 BFGS: 17 18:25:38 -451.432824 0.8670 BFGS: 18 18:25:39 -452.750972 0.7293 BFGS: 19 18:25:39 -453.854529 0.5598 BFGS: 20 18:25:40 -454.649578 0.4258 BFGS: 21 18:25:40 -455.160847 0.4719 BFGS: 22 18:25:41 -455.439480 0.5148 BFGS: 23 18:25:42 -455.521194 0.5254 BFGS: 24 18:25:42 -455.600202 0.5218 BFGS: 25 18:25:43 -455.649689 0.5055 BFGS: 26 18:25:43 -455.677952 0.4902 BFGS: 27 18:25:44 -455.720114 0.4703 BFGS: 28 18:25:44 -455.771437 0.4534 BFGS: 29 18:25:45 -455.825703 0.4400 BFGS: 30 18:25:46 -455.882671 0.4285 BFGS: 31 18:25:46 -455.941617 0.4181 BFGS: 32 18:25:47 -456.001957 0.4085 BFGS: 33 18:25:47 -456.063246 0.3994 BFGS: 34 18:25:47 -456.125136 0.3907 BFGS: 35 18:25:47 -456.187346 0.3823 BFGS: 36 18:25:48 -456.249638 0.3742 BFGS: 37 18:25:48 -456.311809 0.3663 BFGS: 38 18:25:48 -456.373683 0.3585 BFGS: 39 18:25:49 -456.435108 0.3509 BFGS: 40 18:25:49 -456.495951 0.3433 BFGS: 41 18:25:49 -456.556097 0.3359 BFGS: 42 18:25:50 -456.615447 0.3285 BFGS: 43 18:25:51 -456.673916 0.3212 BFGS: 44 18:25:51 -456.731431 0.3139 BFGS: 45 18:25:52 -456.787931 0.3066 BFGS: 46 18:25:52 -456.843363 0.2994 BFGS: 47 18:25:53 -456.897681 0.2922 BFGS: 48 18:25:54 -456.950848 0.2850 BFGS: 49 18:25:54 -457.002832 0.2778 BFGS: 50 18:25:55 -457.053605 0.2705 BFGS: 51 18:25:55 -457.103144 0.2633 BFGS: 52 18:25:56 -457.151429 0.2561 BFGS: 53 18:25:56 -457.198441 0.2489 BFGS: 54 18:25:57 -457.244167 0.2416 BFGS: 55 18:25:57 -457.288593 0.2344 BFGS: 56 18:25:58 -457.331708 0.2271 BFGS: 57 18:25:58 -457.373500 0.2198 BFGS: 58 18:25:59 -457.413962 0.2125 BFGS: 59 18:25:59 -457.453084 0.2052 BFGS: 60 18:26:00 -457.490859 0.1978 BFGS: 61 18:26:00 -457.527280 0.1905 BFGS: 62 18:26:00 -457.562340 0.1831 BFGS: 63 18:26:01 -457.596033 0.1757 BFGS: 64 18:26:02 -457.628352 0.1683 BFGS: 65 18:26:03 -457.659292 0.1609 BFGS: 66 18:26:03 -457.688848 0.1534 BFGS: 67 18:26:04 -457.717014 0.1459 BFGS: 68 18:26:05 -457.743785 0.1384 BFGS: 69 18:26:06 -457.769156 0.1309 BFGS: 70 18:26:06 -457.793121 0.1234 BFGS: 71 18:26:07 -457.815676 0.1158 BFGS: 72 18:26:08 -457.836816 0.1083 BFGS: 73 18:26:08 -457.856535 0.1007 BFGS: 74 18:26:09 -457.874830 0.0930 BFGS: 75 18:26:09 -457.891694 0.0854 BFGS: 76 18:26:10 -457.907123 0.0778 BFGS: 77 18:26:10 -457.921113 0.0701 BFGS: 78 18:26:11 -457.933658 0.0624 BFGS: 79 18:26:11 -457.944754 0.0547 BFGS: 80 18:26:11 -457.954395 0.0469 BFGS: 81 18:26:12 -457.962576 0.0392 BFGS: 82 18:26:13 -457.969293 0.0314 BFGS: 83 18:26:13 -457.974540 0.0236 BFGS: 84 18:26:14 -457.978312 0.0158 BFGS: 85 18:26:15 -457.980603 0.0080 BFGS: 86 18:26:15 -457.981407 0.0004 BFGS: 87 18:26:16 -457.981408 0.0002 BFGS: 88 18:26:16 -457.981409 0.0001 BFGS: 89 18:26:17 -457.981409 0.0000 BFGS: 90 18:26:17 -457.981409 0.0000 BFGS: 91 18:26:18 -457.981409 0.0000 BFGS: 92 18:26:18 -457.981409 0.0000 BFGS: 93 18:26:19 -457.981409 0.0000 BFGS: 94 18:26:19 -457.981409 0.0000 Minimization converged after 94 steps. Maximum force component: 4.5542203010554743e-10 eV/Angstrom Maximum stress component: 6.575373365694462e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 0.00000000e+00 9.97830303e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.84739390e-33] [5.00000000e-01 0.00000000e+00 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] [8.44616562e-01 8.44616562e-01 8.44616562e-01] [1.55383438e-01 6.55383438e-01 3.44616562e-01] [6.55383438e-01 3.44616562e-01 1.55383438e-01] [3.44616562e-01 1.55383438e-01 6.55383438e-01] [5.94616562e-01 9.46165615e-02 9.05383438e-01] [4.05383438e-01 4.05383438e-01 4.05383438e-01] [9.46165615e-02 9.05383438e-01 5.94616562e-01] [9.05383438e-01 5.94616562e-01 9.46165615e-02] [9.46165615e-02 5.94616562e-01 9.05383438e-01] [5.94616562e-01 9.05383438e-01 9.46165615e-02] [9.05383438e-01 9.46165615e-02 5.94616562e-01] [6.55383438e-01 1.55383438e-01 3.44616562e-01] [1.55383438e-01 3.44616562e-01 6.55383438e-01] [3.44616562e-01 6.55383438e-01 1.55383438e-01] [8.44616562e-01 3.44616562e-01 3.44616562e-01] [1.55383438e-01 1.55383438e-01 8.44616562e-01] [6.55383438e-01 8.44616562e-01 6.55383438e-01] [5.94616562e-01 5.94616562e-01 4.05383438e-01] [4.05383438e-01 9.05383438e-01 9.05383438e-01] [9.46165615e-02 4.05383438e-01 9.46165615e-02] [9.46165615e-02 9.46165615e-02 4.05383438e-01] [5.94616562e-01 4.05383438e-01 5.94616562e-01] [6.55383438e-01 6.55383438e-01 8.44616562e-01] [1.55383438e-01 8.44616562e-01 1.55383438e-01] [3.44616562e-01 8.44616562e-01 3.44616562e-01] [8.44616562e-01 1.55383438e-01 1.55383438e-01] [9.05383438e-01 4.05383438e-01 9.05383438e-01] [4.05383438e-01 5.94616562e-01 5.94616562e-01] [4.05383438e-01 9.46165615e-02 9.46165615e-02] [8.44616562e-01 6.55383438e-01 6.55383438e-01] [3.44616562e-01 3.44616562e-01 8.44616562e-01] [9.05383438e-01 9.05383438e-01 4.05383438e-01] [5.57261606e-01 5.57261606e-01 2.54733066e-01] [4.42738394e-01 9.42738394e-01 7.54733066e-01] [9.42738394e-01 5.72616063e-02 7.45266934e-01] [5.72616063e-02 4.42738394e-01 2.45266934e-01] [2.54733066e-01 5.57261606e-01 5.57261606e-01] [7.54733066e-01 4.42738394e-01 9.42738394e-01] [7.45266934e-01 9.42738394e-01 5.72616063e-02] [2.45266934e-01 5.72616063e-02 4.42738394e-01] [5.57261606e-01 2.54733066e-01 5.57261606e-01] [9.42738394e-01 7.54733066e-01 4.42738394e-01] [5.72616063e-02 7.45266934e-01 9.42738394e-01] [4.42738394e-01 2.45266934e-01 5.72616063e-02] [3.07261606e-01 8.07261606e-01 4.95266934e-01] [6.92738394e-01 6.92738394e-01 9.95266934e-01] [8.07261606e-01 1.92738394e-01 4.73306623e-03] [1.92738394e-01 3.07261606e-01 5.04733066e-01] [3.07261606e-01 5.04733066e-01 1.92738394e-01] [1.92738394e-01 4.73306623e-03 8.07261606e-01] [6.92738394e-01 9.95266934e-01 6.92738394e-01] [8.07261606e-01 4.95266934e-01 3.07261606e-01] [4.73306623e-03 8.07261606e-01 1.92738394e-01] [5.04733066e-01 1.92738394e-01 3.07261606e-01] [4.95266934e-01 3.07261606e-01 8.07261606e-01] [9.95266934e-01 6.92738394e-01 6.92738394e-01] [8.07261606e-01 3.07261606e-01 4.95266934e-01] [3.07261606e-01 1.92738394e-01 5.04733066e-01] [1.92738394e-01 8.07261606e-01 4.73306623e-03] [4.95266934e-01 8.07261606e-01 3.07261606e-01] [5.04733066e-01 3.07261606e-01 1.92738394e-01] [4.73306623e-03 1.92738394e-01 8.07261606e-01] [3.07261606e-01 4.95266934e-01 8.07261606e-01] [1.92738394e-01 5.04733066e-01 3.07261606e-01] [8.07261606e-01 4.73306623e-03 1.92738394e-01] [9.42738394e-01 4.42738394e-01 7.54733066e-01] [4.42738394e-01 5.72616063e-02 2.45266934e-01] [5.72616063e-02 9.42738394e-01 7.45266934e-01] [9.42738394e-01 7.45266934e-01 5.72616063e-02] [5.72616063e-02 2.45266934e-01 4.42738394e-01] [4.42738394e-01 7.54733066e-01 9.42738394e-01] [2.45266934e-01 4.42738394e-01 5.72616063e-02] [7.45266934e-01 5.72616063e-02 9.42738394e-01] [7.54733066e-01 9.42738394e-01 4.42738394e-01] [5.57261606e-01 5.72616063e-02 7.54733066e-01] [4.42738394e-01 4.42738394e-01 2.54733066e-01] [9.42738394e-01 5.57261606e-01 2.45266934e-01] [2.54733066e-01 5.72616063e-02 5.72616063e-02] [7.45266934e-01 4.42738394e-01 5.57261606e-01] [2.45266934e-01 5.57261606e-01 9.42738394e-01] [5.57261606e-01 7.54733066e-01 5.72616063e-02] [9.42738394e-01 2.54733066e-01 9.42738394e-01] [4.42738394e-01 7.45266934e-01 5.57261606e-01] [3.07261606e-01 3.07261606e-01 9.95266934e-01] [6.92738394e-01 1.92738394e-01 4.95266934e-01] [8.07261606e-01 6.92738394e-01 5.04733066e-01] [3.07261606e-01 4.73306623e-03 6.92738394e-01] [6.92738394e-01 4.95266934e-01 1.92738394e-01] [8.07261606e-01 9.95266934e-01 8.07261606e-01] [4.73306623e-03 3.07261606e-01 6.92738394e-01] [5.04733066e-01 6.92738394e-01 8.07261606e-01] [9.95266934e-01 1.92738394e-01 1.92738394e-01] [8.07261606e-01 8.07261606e-01 9.95266934e-01] [3.07261606e-01 6.92738394e-01 4.73306623e-03] [5.04733066e-01 8.07261606e-01 6.92738394e-01] [4.73306623e-03 6.92738394e-01 3.07261606e-01] [3.07261606e-01 9.95266934e-01 3.07261606e-01] [8.07261606e-01 5.04733066e-01 6.92738394e-01] [9.42738394e-01 9.42738394e-01 2.54733066e-01] [4.42738394e-01 5.57261606e-01 7.45266934e-01] [9.42738394e-01 2.45266934e-01 5.57261606e-01] [4.42738394e-01 2.54733066e-01 4.42738394e-01] [2.45266934e-01 9.42738394e-01 5.57261606e-01] [7.45266934e-01 5.57261606e-01 4.42738394e-01] [5.72616063e-02 5.57261606e-01 7.54733066e-01] [5.57261606e-01 4.42738394e-01 7.45266934e-01] [7.54733066e-01 5.57261606e-01 5.72616063e-02] [2.54733066e-01 4.42738394e-01 4.42738394e-01] [5.72616063e-02 2.54733066e-01 5.72616063e-02] [5.57261606e-01 7.45266934e-01 4.42738394e-01] [1.92738394e-01 6.92738394e-01 4.95266934e-01] [6.92738394e-01 3.07261606e-01 4.73306623e-03] [6.92738394e-01 4.73306623e-03 3.07261606e-01] [1.92738394e-01 9.95266934e-01 1.92738394e-01] [9.95266934e-01 3.07261606e-01 3.07261606e-01] [4.95266934e-01 6.92738394e-01 1.92738394e-01] [6.92738394e-01 8.07261606e-01 5.04733066e-01] [9.95266934e-01 8.07261606e-01 8.07261606e-01] [6.92738394e-01 5.04733066e-01 8.07261606e-01] [5.57261606e-01 9.42738394e-01 2.45266934e-01] [5.57261606e-01 2.45266934e-01 9.42738394e-01] [2.54733066e-01 9.42738394e-01 9.42738394e-01] [5.72616063e-02 5.72616063e-02 2.54733066e-01] [7.54733066e-01 5.72616063e-02 5.57261606e-01] [5.72616063e-02 7.54733066e-01 5.57261606e-01] [1.92738394e-01 1.92738394e-01 9.95266934e-01] [1.92738394e-01 4.95266934e-01 6.92738394e-01] [4.95266934e-01 1.92738394e-01 6.92738394e-01]] cellpar = Cell([[15.256798060342936, 9.324385322941969e-33, -1.1419143488131498e-32], [3.884836586296097e-32, 15.256798060342936, -1.610116454949117e-18], [1.3002755557931598e-31, -1.6101164549491102e-18, 15.256798060342936]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.07446689e-12 -5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 -5.07446689e-12 5.07446689e-12] [-5.07446689e-12 5.07446689e-12 5.07446689e-12] [-5.07446689e-12 -5.07446689e-12 5.07446689e-12] [ 5.07446689e-12 5.07446689e-12 5.07446689e-12] [-5.07446689e-12 5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 -5.07446689e-12 -5.07446689e-12] [-5.07446689e-12 -5.07446689e-12 5.07446689e-12] [-5.07446689e-12 5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 -5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 -5.07446689e-12 5.07446689e-12] [-5.07446689e-12 5.07446689e-12 5.07446689e-12] [-5.07446689e-12 -5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 -5.07446689e-12 5.07446689e-12] [-5.07446689e-12 -5.07446689e-12 5.07446689e-12] [ 5.07446689e-12 5.07446689e-12 5.07446689e-12] [-5.07446689e-12 5.07446689e-12 -5.07446689e-12] [-5.07446689e-12 -5.07446689e-12 5.07446689e-12] [-5.07446689e-12 5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 -5.07446689e-12 5.07446689e-12] [-5.07446689e-12 -5.07446689e-12 -5.07446689e-12] [-5.07446689e-12 5.07446689e-12 5.07446689e-12] [ 5.07446689e-12 5.07446689e-12 5.07446689e-12] [ 5.07446689e-12 -5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 -5.07446689e-12 -5.07446689e-12] [-5.07446689e-12 5.07446689e-12 5.07446689e-12] [-5.07446689e-12 -5.07446689e-12 -5.07446689e-12] [ 5.07446689e-12 5.07446689e-12 5.07446689e-12] [ 4.55422030e-10 4.55422030e-10 3.70560377e-10] [-4.55422030e-10 -4.55422030e-10 3.70560377e-10] [-4.55422030e-10 4.55422030e-10 -3.70560377e-10] [ 4.55422030e-10 -4.55422030e-10 -3.70560377e-10] [ 3.70560377e-10 4.55422030e-10 4.55422030e-10] [ 3.70560377e-10 -4.55422030e-10 -4.55422030e-10] [-3.70560377e-10 -4.55422030e-10 4.55422030e-10] [-3.70560377e-10 4.55422030e-10 -4.55422030e-10] [ 4.55422030e-10 3.70560377e-10 4.55422030e-10] [-4.55422030e-10 3.70560377e-10 -4.55422030e-10] [ 4.55422030e-10 -3.70560377e-10 -4.55422030e-10] [-4.55422030e-10 -3.70560377e-10 4.55422030e-10] [ 4.55422030e-10 4.55422030e-10 -3.70560377e-10] [-4.55422030e-10 -4.55422030e-10 -3.70560377e-10] [ 4.55422030e-10 -4.55422030e-10 3.70560377e-10] [-4.55422030e-10 4.55422030e-10 3.70560377e-10] [ 4.55422030e-10 3.70560377e-10 -4.55422030e-10] [-4.55422030e-10 3.70560377e-10 4.55422030e-10] [-4.55422030e-10 -3.70560377e-10 -4.55422030e-10] [ 4.55422030e-10 -3.70560377e-10 4.55422030e-10] [ 3.70560377e-10 4.55422030e-10 -4.55422030e-10] [ 3.70560377e-10 -4.55422030e-10 4.55422030e-10] [-3.70560377e-10 4.55422030e-10 4.55422030e-10] [-3.70560377e-10 -4.55422030e-10 -4.55422030e-10] [ 4.55422030e-10 4.55422030e-10 -3.70560377e-10] [ 4.55422030e-10 -4.55422030e-10 3.70560377e-10] [-4.55422030e-10 4.55422030e-10 3.70560377e-10] [-3.70560377e-10 4.55422030e-10 4.55422030e-10] [ 3.70560377e-10 4.55422030e-10 -4.55422030e-10] [ 3.70560377e-10 -4.55422030e-10 4.55422030e-10] [ 4.55422030e-10 -3.70560377e-10 4.55422030e-10] [-4.55422030e-10 3.70560377e-10 4.55422030e-10] [ 4.55422030e-10 3.70560377e-10 -4.55422030e-10] [-4.55422030e-10 -4.55422030e-10 3.70560377e-10] [-4.55422030e-10 4.55422030e-10 -3.70560377e-10] [ 4.55422030e-10 -4.55422030e-10 -3.70560377e-10] [-4.55422030e-10 -3.70560377e-10 4.55422030e-10] [ 4.55422030e-10 -3.70560377e-10 -4.55422030e-10] [-4.55422030e-10 3.70560377e-10 -4.55422030e-10] [-3.70560377e-10 -4.55422030e-10 4.55422030e-10] [-3.70560377e-10 4.55422030e-10 -4.55422030e-10] [ 3.70560377e-10 -4.55422030e-10 -4.55422030e-10] [ 4.55422030e-10 4.55422030e-10 3.70560377e-10] [-4.55422030e-10 -4.55422030e-10 3.70560377e-10] [-4.55422030e-10 4.55422030e-10 -3.70560377e-10] [ 3.70560377e-10 4.55422030e-10 4.55422030e-10] [-3.70560377e-10 -4.55422030e-10 4.55422030e-10] [-3.70560377e-10 4.55422030e-10 -4.55422030e-10] [ 4.55422030e-10 3.70560377e-10 4.55422030e-10] [-4.55422030e-10 3.70560377e-10 -4.55422030e-10] [-4.55422030e-10 -3.70560377e-10 4.55422030e-10] [ 4.55422030e-10 4.55422030e-10 -3.70560377e-10] [-4.55422030e-10 -4.55422030e-10 -3.70560377e-10] [ 4.55422030e-10 -4.55422030e-10 3.70560377e-10] [ 4.55422030e-10 3.70560377e-10 -4.55422030e-10] [-4.55422030e-10 -3.70560377e-10 -4.55422030e-10] [ 4.55422030e-10 -3.70560377e-10 4.55422030e-10] [ 3.70560377e-10 4.55422030e-10 -4.55422030e-10] [ 3.70560377e-10 -4.55422030e-10 4.55422030e-10] [-3.70560377e-10 -4.55422030e-10 -4.55422030e-10] [ 4.55422030e-10 4.55422030e-10 -3.70560377e-10] [ 4.55422030e-10 -4.55422030e-10 3.70560377e-10] [ 3.70560377e-10 4.55422030e-10 -4.55422030e-10] [ 3.70560377e-10 -4.55422030e-10 4.55422030e-10] [ 4.55422030e-10 -3.70560377e-10 4.55422030e-10] [ 4.55422030e-10 3.70560377e-10 -4.55422030e-10] [-4.55422030e-10 -4.55422030e-10 3.70560377e-10] [-4.55422030e-10 4.55422030e-10 -3.70560377e-10] [-4.55422030e-10 -3.70560377e-10 4.55422030e-10] [-4.55422030e-10 3.70560377e-10 -4.55422030e-10] [-3.70560377e-10 -4.55422030e-10 4.55422030e-10] [-3.70560377e-10 4.55422030e-10 -4.55422030e-10] [ 4.55422030e-10 4.55422030e-10 3.70560377e-10] [ 4.55422030e-10 -4.55422030e-10 -3.70560377e-10] [ 3.70560377e-10 4.55422030e-10 4.55422030e-10] [ 3.70560377e-10 -4.55422030e-10 -4.55422030e-10] [ 4.55422030e-10 3.70560377e-10 4.55422030e-10] [ 4.55422030e-10 -3.70560377e-10 -4.55422030e-10] [-4.55422030e-10 -4.55422030e-10 -3.70560377e-10] [-4.55422030e-10 4.55422030e-10 3.70560377e-10] [-4.55422030e-10 3.70560377e-10 4.55422030e-10] [-4.55422030e-10 -3.70560377e-10 -4.55422030e-10] [-3.70560377e-10 4.55422030e-10 4.55422030e-10] [-3.70560377e-10 -4.55422030e-10 -4.55422030e-10] [-4.55422030e-10 4.55422030e-10 3.70560377e-10] [-3.70560377e-10 4.55422030e-10 4.55422030e-10] [-4.55422030e-10 3.70560377e-10 4.55422030e-10] [ 4.55422030e-10 -4.55422030e-10 -3.70560377e-10] [ 4.55422030e-10 -3.70560377e-10 -4.55422030e-10] [ 3.70560377e-10 -4.55422030e-10 -4.55422030e-10] [ 4.55422030e-10 4.55422030e-10 3.70560377e-10] [ 3.70560377e-10 4.55422030e-10 4.55422030e-10] [ 4.55422030e-10 3.70560377e-10 4.55422030e-10] [-4.55422030e-10 -4.55422030e-10 -3.70560377e-10] [-4.55422030e-10 -3.70560377e-10 -4.55422030e-10] [-3.70560377e-10 -4.55422030e-10 -4.55422030e-10]] stress = [ 6.57537337e-12 6.57537337e-12 6.57537337e-12 -1.43324189e-27 1.38332544e-58 6.19300950e-60] energy per atom = -3.3675103571755223 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.34192638 0.34192638 0.34192638] [0.69248263 0.69248263 0.49542266]] spacegroup = 227 cell = [[15.4152, 0, 0], [0, 15.4152, 0], [0, 0, 15.4152]] ========================================= Step Time Energy fmax BFGS: 0 18:28:49 -515.783278 0.3494 BFGS: 1 18:28:49 -515.805313 0.3472 BFGS: 2 18:28:50 -515.889000 0.3283 BFGS: 3 18:28:51 -515.897104 0.3258 BFGS: 4 18:28:51 -515.939670 0.3123 BFGS: 5 18:28:52 -515.970881 0.2996 BFGS: 6 18:28:53 -515.998145 0.2874 BFGS: 7 18:28:53 -516.025739 0.2756 BFGS: 8 18:28:54 -516.054945 0.2641 BFGS: 9 18:28:54 -516.085846 0.2528 BFGS: 10 18:28:55 -516.118183 0.2418 BFGS: 11 18:28:55 -516.151617 0.2308 BFGS: 12 18:28:56 -516.185803 0.2200 BFGS: 13 18:28:56 -516.220403 0.2092 BFGS: 14 18:28:57 -516.255092 0.1985 BFGS: 15 18:28:58 -516.289558 0.1878 BFGS: 16 18:28:58 -516.323505 0.1772 BFGS: 17 18:28:59 -516.356660 0.1665 BFGS: 18 18:29:00 -516.388770 0.1559 BFGS: 19 18:29:00 -516.419610 0.1453 BFGS: 20 18:29:01 -516.448977 0.1350 BFGS: 21 18:29:02 -516.476694 0.1265 BFGS: 22 18:29:02 -516.502605 0.1175 BFGS: 23 18:29:03 -516.526575 0.1080 BFGS: 24 18:29:03 -516.548486 0.0981 BFGS: 25 18:29:04 -516.568234 0.0878 BFGS: 26 18:29:05 -516.585731 0.0771 BFGS: 27 18:29:05 -516.600895 0.0661 BFGS: 28 18:29:06 -516.613653 0.0548 BFGS: 29 18:29:07 -516.623939 0.0432 BFGS: 30 18:29:08 -516.631688 0.0313 BFGS: 31 18:29:08 -516.636835 0.0190 BFGS: 32 18:29:09 -516.639307 0.0063 BFGS: 33 18:29:10 -516.639526 0.0012 BFGS: 34 18:29:10 -516.639528 0.0009 BFGS: 35 18:29:11 -516.639533 0.0000 BFGS: 36 18:29:12 -516.639533 0.0000 BFGS: 37 18:29:13 -516.639533 0.0000 BFGS: 38 18:29:13 -516.639533 0.0000 BFGS: 39 18:29:14 -516.639533 0.0000 BFGS: 40 18:29:15 -516.639533 0.0000 BFGS: 41 18:29:15 -516.639533 0.0000 Minimization converged after 41 steps. Maximum force component: 2.1974768744026035e-09 eV/Angstrom Maximum stress component: 1.1835161343529572e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.09019061e-33 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] [3.41625377e-01 3.41625377e-01 3.41625377e-01] [6.58374623e-01 1.58374623e-01 8.41625377e-01] [1.58374623e-01 8.41625377e-01 6.58374623e-01] [8.41625377e-01 6.58374623e-01 1.58374623e-01] [9.16253774e-02 5.91625377e-01 4.08374623e-01] [9.08374623e-01 9.08374623e-01 9.08374623e-01] [5.91625377e-01 4.08374623e-01 9.16253774e-02] [4.08374623e-01 9.16253774e-02 5.91625377e-01] [5.91625377e-01 9.16253774e-02 4.08374623e-01] [9.16253774e-02 4.08374623e-01 5.91625377e-01] [4.08374623e-01 5.91625377e-01 9.16253774e-02] [1.58374623e-01 6.58374623e-01 8.41625377e-01] [6.58374623e-01 8.41625377e-01 1.58374623e-01] [8.41625377e-01 1.58374623e-01 6.58374623e-01] [3.41625377e-01 8.41625377e-01 8.41625377e-01] [6.58374623e-01 6.58374623e-01 3.41625377e-01] [1.58374623e-01 3.41625377e-01 1.58374623e-01] [9.16253774e-02 9.16253774e-02 9.08374623e-01] [9.08374623e-01 4.08374623e-01 4.08374623e-01] [5.91625377e-01 9.08374623e-01 5.91625377e-01] [5.91625377e-01 5.91625377e-01 9.08374623e-01] [9.16253774e-02 9.08374623e-01 9.16253774e-02] [1.58374623e-01 1.58374623e-01 3.41625377e-01] [6.58374623e-01 3.41625377e-01 6.58374623e-01] [8.41625377e-01 3.41625377e-01 8.41625377e-01] [3.41625377e-01 6.58374623e-01 6.58374623e-01] [4.08374623e-01 9.08374623e-01 4.08374623e-01] [9.08374623e-01 9.16253774e-02 9.16253774e-02] [9.08374623e-01 5.91625377e-01 5.91625377e-01] [3.41625377e-01 1.58374623e-01 1.58374623e-01] [8.41625377e-01 8.41625377e-01 3.41625377e-01] [4.08374623e-01 4.08374623e-01 9.08374623e-01] [6.92401953e-01 6.92401953e-01 4.95060511e-01] [3.07598047e-01 8.07598047e-01 9.95060511e-01] [8.07598047e-01 1.92401953e-01 5.04939489e-01] [1.92401953e-01 3.07598047e-01 4.93948855e-03] [4.95060511e-01 6.92401953e-01 6.92401953e-01] [9.95060511e-01 3.07598047e-01 8.07598047e-01] [5.04939489e-01 8.07598047e-01 1.92401953e-01] [4.93948855e-03 1.92401953e-01 3.07598047e-01] [6.92401953e-01 4.95060511e-01 6.92401953e-01] [8.07598047e-01 9.95060511e-01 3.07598047e-01] [1.92401953e-01 5.04939489e-01 8.07598047e-01] [3.07598047e-01 4.93948855e-03 1.92401953e-01] [4.42401953e-01 9.42401953e-01 2.54939489e-01] [5.57598047e-01 5.57598047e-01 7.54939489e-01] [9.42401953e-01 5.75980469e-02 2.45060511e-01] [5.75980469e-02 4.42401953e-01 7.45060511e-01] [4.42401953e-01 7.45060511e-01 5.75980469e-02] [5.75980469e-02 2.45060511e-01 9.42401953e-01] [5.57598047e-01 7.54939489e-01 5.57598047e-01] [9.42401953e-01 2.54939489e-01 4.42401953e-01] [2.45060511e-01 9.42401953e-01 5.75980469e-02] [7.45060511e-01 5.75980469e-02 4.42401953e-01] [2.54939489e-01 4.42401953e-01 9.42401953e-01] [7.54939489e-01 5.57598047e-01 5.57598047e-01] [9.42401953e-01 4.42401953e-01 2.54939489e-01] [4.42401953e-01 5.75980469e-02 7.45060511e-01] [5.75980469e-02 9.42401953e-01 2.45060511e-01] [2.54939489e-01 9.42401953e-01 4.42401953e-01] [7.45060511e-01 4.42401953e-01 5.75980469e-02] [2.45060511e-01 5.75980469e-02 9.42401953e-01] [4.42401953e-01 2.54939489e-01 9.42401953e-01] [5.75980469e-02 7.45060511e-01 4.42401953e-01] [9.42401953e-01 2.45060511e-01 5.75980469e-02] [8.07598047e-01 3.07598047e-01 9.95060511e-01] [3.07598047e-01 1.92401953e-01 4.93948855e-03] [1.92401953e-01 8.07598047e-01 5.04939489e-01] [8.07598047e-01 5.04939489e-01 1.92401953e-01] [1.92401953e-01 4.93948855e-03 3.07598047e-01] [3.07598047e-01 9.95060511e-01 8.07598047e-01] [4.93948855e-03 3.07598047e-01 1.92401953e-01] [5.04939489e-01 1.92401953e-01 8.07598047e-01] [9.95060511e-01 8.07598047e-01 3.07598047e-01] [6.92401953e-01 1.92401953e-01 9.95060511e-01] [3.07598047e-01 3.07598047e-01 4.95060511e-01] [8.07598047e-01 6.92401953e-01 4.93948855e-03] [4.95060511e-01 1.92401953e-01 1.92401953e-01] [5.04939489e-01 3.07598047e-01 6.92401953e-01] [4.93948855e-03 6.92401953e-01 8.07598047e-01] [6.92401953e-01 9.95060511e-01 1.92401953e-01] [8.07598047e-01 4.95060511e-01 8.07598047e-01] [3.07598047e-01 5.04939489e-01 6.92401953e-01] [4.42401953e-01 4.42401953e-01 7.54939489e-01] [5.57598047e-01 5.75980469e-02 2.54939489e-01] [9.42401953e-01 5.57598047e-01 7.45060511e-01] [4.42401953e-01 2.45060511e-01 5.57598047e-01] [5.57598047e-01 2.54939489e-01 5.75980469e-02] [9.42401953e-01 7.54939489e-01 9.42401953e-01] [2.45060511e-01 4.42401953e-01 5.57598047e-01] [7.45060511e-01 5.57598047e-01 9.42401953e-01] [7.54939489e-01 5.75980469e-02 5.75980469e-02] [9.42401953e-01 9.42401953e-01 7.54939489e-01] [4.42401953e-01 5.57598047e-01 2.45060511e-01] [7.45060511e-01 9.42401953e-01 5.57598047e-01] [2.45060511e-01 5.57598047e-01 4.42401953e-01] [4.42401953e-01 7.54939489e-01 4.42401953e-01] [9.42401953e-01 7.45060511e-01 5.57598047e-01] [8.07598047e-01 8.07598047e-01 4.95060511e-01] [3.07598047e-01 6.92401953e-01 5.04939489e-01] [8.07598047e-01 4.93948855e-03 6.92401953e-01] [3.07598047e-01 4.95060511e-01 3.07598047e-01] [4.93948855e-03 8.07598047e-01 6.92401953e-01] [5.04939489e-01 6.92401953e-01 3.07598047e-01] [1.92401953e-01 6.92401953e-01 9.95060511e-01] [6.92401953e-01 3.07598047e-01 5.04939489e-01] [9.95060511e-01 6.92401953e-01 1.92401953e-01] [4.95060511e-01 3.07598047e-01 3.07598047e-01] [1.92401953e-01 4.95060511e-01 1.92401953e-01] [6.92401953e-01 5.04939489e-01 3.07598047e-01] [5.75980469e-02 5.57598047e-01 2.54939489e-01] [5.57598047e-01 4.42401953e-01 2.45060511e-01] [5.57598047e-01 2.45060511e-01 4.42401953e-01] [5.75980469e-02 7.54939489e-01 5.75980469e-02] [7.54939489e-01 4.42401953e-01 4.42401953e-01] [2.54939489e-01 5.57598047e-01 5.75980469e-02] [5.57598047e-01 9.42401953e-01 7.45060511e-01] [7.54939489e-01 9.42401953e-01 9.42401953e-01] [5.57598047e-01 7.45060511e-01 9.42401953e-01] [6.92401953e-01 8.07598047e-01 4.93948855e-03] [6.92401953e-01 4.93948855e-03 8.07598047e-01] [4.95060511e-01 8.07598047e-01 8.07598047e-01] [1.92401953e-01 1.92401953e-01 4.95060511e-01] [9.95060511e-01 1.92401953e-01 6.92401953e-01] [1.92401953e-01 9.95060511e-01 6.92401953e-01] [5.75980469e-02 5.75980469e-02 7.54939489e-01] [5.75980469e-02 2.54939489e-01 5.57598047e-01] [2.54939489e-01 5.75980469e-02 5.57598047e-01]] cellpar = Cell([[15.242515272103065, 2.071280987138871e-33, 6.056119741304182e-32], [5.906940403670624e-32, 15.242515272103065, -2.6606996279038943e-19], [-8.097777956975486e-33, -2.660699627903658e-19, 15.242515272103065]]) forces = [[ 1.68307828e-31 -1.09595795e-31 -3.13130844e-32] [-1.91792642e-31 1.40908880e-31 2.97474301e-31] [ 7.04544398e-31 1.13509931e-31 4.93181079e-31] [-1.72221964e-31 4.03155961e-31 2.01577981e-31] [-2.81817759e-31 -5.94948603e-31 3.13130844e-32] [ 2.19191591e-31 1.72221964e-31 -1.25252337e-31] [-4.38383181e-31 4.38383181e-31 -1.87878506e-31] [ 6.26261687e-32 -5.32322434e-31 -3.13130844e-32] [-2.19747687e-09 -2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 -2.19747687e-09 2.19747687e-09] [-2.19747687e-09 2.19747687e-09 2.19747687e-09] [-2.19747687e-09 -2.19747687e-09 2.19747687e-09] [ 2.19747687e-09 2.19747687e-09 2.19747687e-09] [-2.19747687e-09 2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 -2.19747687e-09 -2.19747687e-09] [-2.19747687e-09 -2.19747687e-09 2.19747687e-09] [-2.19747687e-09 2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 -2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 -2.19747687e-09 2.19747687e-09] [-2.19747687e-09 2.19747687e-09 2.19747687e-09] [-2.19747687e-09 -2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 -2.19747687e-09 2.19747687e-09] [-2.19747687e-09 -2.19747687e-09 2.19747687e-09] [ 2.19747687e-09 2.19747687e-09 2.19747687e-09] [-2.19747687e-09 2.19747687e-09 -2.19747687e-09] [-2.19747687e-09 -2.19747687e-09 2.19747687e-09] [-2.19747687e-09 2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 -2.19747687e-09 2.19747687e-09] [-2.19747687e-09 -2.19747687e-09 -2.19747687e-09] [-2.19747687e-09 2.19747687e-09 2.19747687e-09] [ 2.19747687e-09 2.19747687e-09 2.19747687e-09] [ 2.19747687e-09 -2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 -2.19747687e-09 -2.19747687e-09] [-2.19747687e-09 2.19747687e-09 2.19747687e-09] [-2.19747687e-09 -2.19747687e-09 -2.19747687e-09] [ 2.19747687e-09 2.19747687e-09 2.19747687e-09] [-1.13089362e-09 -1.13089362e-09 8.55556058e-10] [ 1.13089362e-09 1.13089362e-09 8.55556058e-10] [ 1.13089362e-09 -1.13089362e-09 -8.55556058e-10] [-1.13089362e-09 1.13089362e-09 -8.55556058e-10] [ 8.55556058e-10 -1.13089362e-09 -1.13089362e-09] [ 8.55556058e-10 1.13089362e-09 1.13089362e-09] [-8.55556058e-10 1.13089362e-09 -1.13089362e-09] [-8.55556058e-10 -1.13089362e-09 1.13089362e-09] [-1.13089362e-09 8.55556058e-10 -1.13089362e-09] [ 1.13089362e-09 8.55556058e-10 1.13089362e-09] [-1.13089362e-09 -8.55556058e-10 1.13089362e-09] [ 1.13089362e-09 -8.55556058e-10 -1.13089362e-09] [-1.13089362e-09 -1.13089362e-09 -8.55556058e-10] [ 1.13089362e-09 1.13089362e-09 -8.55556058e-10] [-1.13089362e-09 1.13089362e-09 8.55556058e-10] [ 1.13089362e-09 -1.13089362e-09 8.55556058e-10] [-1.13089362e-09 8.55556058e-10 1.13089362e-09] [ 1.13089362e-09 8.55556058e-10 -1.13089362e-09] [ 1.13089362e-09 -8.55556058e-10 1.13089362e-09] [-1.13089362e-09 -8.55556058e-10 -1.13089362e-09] [ 8.55556058e-10 -1.13089362e-09 1.13089362e-09] [ 8.55556058e-10 1.13089362e-09 -1.13089362e-09] [-8.55556058e-10 -1.13089362e-09 -1.13089362e-09] [-8.55556058e-10 1.13089362e-09 1.13089362e-09] [-1.13089362e-09 -1.13089362e-09 -8.55556058e-10] [-1.13089362e-09 1.13089362e-09 8.55556058e-10] [ 1.13089362e-09 -1.13089362e-09 8.55556058e-10] [-8.55556058e-10 -1.13089362e-09 -1.13089362e-09] [ 8.55556058e-10 -1.13089362e-09 1.13089362e-09] [ 8.55556058e-10 1.13089362e-09 -1.13089362e-09] [-1.13089362e-09 -8.55556058e-10 -1.13089362e-09] [ 1.13089362e-09 8.55556058e-10 -1.13089362e-09] [-1.13089362e-09 8.55556058e-10 1.13089362e-09] [ 1.13089362e-09 1.13089362e-09 8.55556058e-10] [ 1.13089362e-09 -1.13089362e-09 -8.55556058e-10] [-1.13089362e-09 1.13089362e-09 -8.55556058e-10] [ 1.13089362e-09 -8.55556058e-10 -1.13089362e-09] [-1.13089362e-09 -8.55556058e-10 1.13089362e-09] [ 1.13089362e-09 8.55556058e-10 1.13089362e-09] [-8.55556058e-10 1.13089362e-09 -1.13089362e-09] [-8.55556058e-10 -1.13089362e-09 1.13089362e-09] [ 8.55556058e-10 1.13089362e-09 1.13089362e-09] [-1.13089362e-09 -1.13089362e-09 8.55556058e-10] [ 1.13089362e-09 1.13089362e-09 8.55556058e-10] [ 1.13089362e-09 -1.13089362e-09 -8.55556058e-10] [ 8.55556058e-10 -1.13089362e-09 -1.13089362e-09] [-8.55556058e-10 1.13089362e-09 -1.13089362e-09] [-8.55556058e-10 -1.13089362e-09 1.13089362e-09] [-1.13089362e-09 8.55556058e-10 -1.13089362e-09] [ 1.13089362e-09 8.55556058e-10 1.13089362e-09] [ 1.13089362e-09 -8.55556058e-10 -1.13089362e-09] [-1.13089362e-09 -1.13089362e-09 -8.55556058e-10] [ 1.13089362e-09 1.13089362e-09 -8.55556058e-10] [-1.13089362e-09 1.13089362e-09 8.55556058e-10] [-1.13089362e-09 8.55556058e-10 1.13089362e-09] [ 1.13089362e-09 -8.55556058e-10 1.13089362e-09] [-1.13089362e-09 -8.55556058e-10 -1.13089362e-09] [ 8.55556058e-10 -1.13089362e-09 1.13089362e-09] [ 8.55556058e-10 1.13089362e-09 -1.13089362e-09] [-8.55556058e-10 1.13089362e-09 1.13089362e-09] [-1.13089362e-09 -1.13089362e-09 -8.55556058e-10] [-1.13089362e-09 1.13089362e-09 8.55556058e-10] [ 8.55556058e-10 -1.13089362e-09 1.13089362e-09] [ 8.55556058e-10 1.13089362e-09 -1.13089362e-09] [-1.13089362e-09 -8.55556058e-10 -1.13089362e-09] [-1.13089362e-09 8.55556058e-10 1.13089362e-09] [ 1.13089362e-09 1.13089362e-09 8.55556058e-10] [ 1.13089362e-09 -1.13089362e-09 -8.55556058e-10] [ 1.13089362e-09 -8.55556058e-10 -1.13089362e-09] [ 1.13089362e-09 8.55556058e-10 1.13089362e-09] [-8.55556058e-10 1.13089362e-09 -1.13089362e-09] [-8.55556058e-10 -1.13089362e-09 1.13089362e-09] [-1.13089362e-09 -1.13089362e-09 8.55556058e-10] [-1.13089362e-09 1.13089362e-09 -8.55556058e-10] [ 8.55556058e-10 -1.13089362e-09 -1.13089362e-09] [ 8.55556058e-10 1.13089362e-09 1.13089362e-09] [-1.13089362e-09 8.55556058e-10 -1.13089362e-09] [-1.13089362e-09 -8.55556058e-10 1.13089362e-09] [ 1.13089362e-09 1.13089362e-09 -8.55556058e-10] [ 1.13089362e-09 -1.13089362e-09 8.55556058e-10] [ 1.13089362e-09 8.55556058e-10 -1.13089362e-09] [ 1.13089362e-09 -8.55556058e-10 1.13089362e-09] [-8.55556058e-10 -1.13089362e-09 -1.13089362e-09] [-8.55556058e-10 1.13089362e-09 1.13089362e-09] [ 1.13089362e-09 -1.13089362e-09 8.55556058e-10] [-8.55556058e-10 -1.13089362e-09 -1.13089362e-09] [ 1.13089362e-09 8.55556058e-10 -1.13089362e-09] [-1.13089362e-09 1.13089362e-09 -8.55556058e-10] [-1.13089362e-09 -8.55556058e-10 1.13089362e-09] [ 8.55556058e-10 1.13089362e-09 1.13089362e-09] [-1.13089362e-09 -1.13089362e-09 8.55556058e-10] [ 8.55556058e-10 -1.13089362e-09 -1.13089362e-09] [-1.13089362e-09 8.55556058e-10 -1.13089362e-09] [ 1.13089362e-09 1.13089362e-09 -8.55556058e-10] [ 1.13089362e-09 -8.55556058e-10 1.13089362e-09] [-8.55556058e-10 1.13089362e-09 1.13089362e-09]] stress = [-1.18351613e-11 -1.18351613e-11 -1.18351613e-11 -2.51120134e-28 -3.13791386e-60 1.07710121e-59] energy per atom = -3.7988200920373107 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1