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 15:17:23 -422.284601 0.515280 BFGS: 1 15:17:24 -422.458110 0.814986 BFGS: 2 15:17:25 -423.204003 1.080981 BFGS: 3 15:17:26 -424.973992 1.097075 BFGS: 4 15:17:27 -426.774821 1.123309 BFGS: 5 15:17:28 -428.622963 1.155500 BFGS: 6 15:17:30 -430.525746 1.189737 BFGS: 7 15:17:31 -432.482239 1.222310 BFGS: 8 15:17:31 -434.484652 1.249749 BFGS: 9 15:17:32 -436.519777 1.268879 BFGS: 10 15:17:33 -438.570243 1.276871 BFGS: 11 15:17:33 -440.615530 1.271303 BFGS: 12 15:17:34 -442.633544 1.250175 BFGS: 13 15:17:35 -444.600128 1.211818 BFGS: 14 15:17:36 -446.489679 1.154978 BFGS: 15 15:17:36 -448.275862 1.078840 BFGS: 16 15:17:37 -449.932280 0.982969 BFGS: 17 15:17:38 -451.432824 0.866968 BFGS: 18 15:17:39 -452.750972 0.729290 BFGS: 19 15:17:40 -453.854529 0.559844 BFGS: 20 15:17:41 -454.649578 0.425760 BFGS: 21 15:17:42 -455.160847 0.471877 BFGS: 22 15:17:43 -455.439480 0.514791 BFGS: 23 15:17:44 -455.521194 0.525447 BFGS: 24 15:17:45 -455.600202 0.521776 BFGS: 25 15:17:46 -455.649689 0.505507 BFGS: 26 15:17:47 -455.677952 0.490218 BFGS: 27 15:17:47 -455.720114 0.470321 BFGS: 28 15:17:48 -455.771437 0.453363 BFGS: 29 15:17:49 -455.825703 0.439984 BFGS: 30 15:17:49 -455.882671 0.428473 BFGS: 31 15:17:50 -455.941617 0.418086 BFGS: 32 15:17:51 -456.001957 0.408452 BFGS: 33 15:17:52 -456.063246 0.399358 BFGS: 34 15:17:52 -456.125136 0.390670 BFGS: 35 15:17:54 -456.187346 0.382298 BFGS: 36 15:17:55 -456.249638 0.374176 BFGS: 37 15:17:55 -456.311809 0.366254 BFGS: 38 15:17:56 -456.373683 0.358493 BFGS: 39 15:17:57 -456.435108 0.350862 BFGS: 40 15:17:57 -456.495951 0.343335 BFGS: 41 15:17:58 -456.556097 0.335892 BFGS: 42 15:17:59 -456.615447 0.328514 BFGS: 43 15:18:00 -456.673916 0.321188 BFGS: 44 15:18:00 -456.731431 0.313902 BFGS: 45 15:18:01 -456.787931 0.306645 BFGS: 46 15:18:02 -456.843363 0.299408 BFGS: 47 15:18:02 -456.897681 0.292186 BFGS: 48 15:18:02 -456.950848 0.284971 BFGS: 49 15:18:03 -457.002832 0.277760 BFGS: 50 15:18:03 -457.053605 0.270547 BFGS: 51 15:18:04 -457.103144 0.263330 BFGS: 52 15:18:04 -457.151429 0.256107 BFGS: 53 15:18:05 -457.198441 0.248873 BFGS: 54 15:18:05 -457.244167 0.241628 BFGS: 55 15:18:06 -457.288593 0.234370 BFGS: 56 15:18:06 -457.331708 0.227098 BFGS: 57 15:18:07 -457.373500 0.219810 BFGS: 58 15:18:07 -457.413962 0.212506 BFGS: 59 15:18:08 -457.453084 0.205184 BFGS: 60 15:18:09 -457.490859 0.197845 BFGS: 61 15:18:09 -457.527280 0.190487 BFGS: 62 15:18:10 -457.562340 0.183110 BFGS: 63 15:18:11 -457.596033 0.175715 BFGS: 64 15:18:11 -457.628352 0.168299 BFGS: 65 15:18:12 -457.659292 0.160865 BFGS: 66 15:18:13 -457.688848 0.153410 BFGS: 67 15:18:13 -457.717014 0.145935 BFGS: 68 15:18:14 -457.743785 0.138441 BFGS: 69 15:18:14 -457.769156 0.130926 BFGS: 70 15:18:15 -457.793121 0.123391 BFGS: 71 15:18:16 -457.815676 0.115835 BFGS: 72 15:18:17 -457.836816 0.108260 BFGS: 73 15:18:18 -457.856535 0.100664 BFGS: 74 15:18:19 -457.874830 0.093049 BFGS: 75 15:18:20 -457.891694 0.085413 BFGS: 76 15:18:21 -457.907123 0.077757 BFGS: 77 15:18:21 -457.921113 0.070082 BFGS: 78 15:18:22 -457.933658 0.062387 BFGS: 79 15:18:23 -457.944754 0.054673 BFGS: 80 15:18:23 -457.954395 0.046939 BFGS: 81 15:18:24 -457.962576 0.039187 BFGS: 82 15:18:25 -457.969293 0.031418 BFGS: 83 15:18:26 -457.974540 0.023631 BFGS: 84 15:18:26 -457.978312 0.015829 BFGS: 85 15:18:27 -457.980603 0.008014 BFGS: 86 15:18:28 -457.981407 0.000385 BFGS: 87 15:18:28 -457.981408 0.000165 BFGS: 88 15:18:29 -457.981409 0.000114 BFGS: 89 15:18:30 -457.981409 0.000039 BFGS: 90 15:18:31 -457.981409 0.000030 BFGS: 91 15:18:31 -457.981409 0.000003 BFGS: 92 15:18:32 -457.981409 0.000000 BFGS: 93 15:18:33 -457.981409 0.000000 BFGS: 94 15:18:34 -457.981409 0.000000 Minimization converged after 94 steps. Maximum force component: 4.5544566720938084e-10 eV/Angstrom Maximum stress component: 6.5746996436691094e-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 1.79105820e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.14048229e-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] [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([[15.256798060342925, -1.880480096546682e-32, -6.452178631205504e-33], [-1.1557522302122713e-31, 15.256798060342925, -5.844772768608558e-18], [5.062277190748695e-32, -5.844772768608534e-18, 15.256798060342925]]) 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] [-5.07728787e-12 -5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 -5.07728787e-12 5.07728787e-12] [-5.07728787e-12 5.07728787e-12 5.07728787e-12] [-5.07728787e-12 -5.07728787e-12 5.07728787e-12] [ 5.07728787e-12 5.07728787e-12 5.07728787e-12] [-5.07728787e-12 5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 -5.07728787e-12 -5.07728787e-12] [-5.07728787e-12 -5.07728787e-12 5.07728787e-12] [-5.07728787e-12 5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 -5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 -5.07728787e-12 5.07728787e-12] [-5.07728787e-12 5.07728787e-12 5.07728787e-12] [-5.07728787e-12 -5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 -5.07728787e-12 5.07728787e-12] [-5.07728787e-12 -5.07728787e-12 5.07728787e-12] [ 5.07728787e-12 5.07728787e-12 5.07728787e-12] [-5.07728787e-12 5.07728787e-12 -5.07728787e-12] [-5.07728787e-12 -5.07728787e-12 5.07728787e-12] [-5.07728787e-12 5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 -5.07728787e-12 5.07728787e-12] [-5.07728787e-12 -5.07728787e-12 -5.07728787e-12] [-5.07728787e-12 5.07728787e-12 5.07728787e-12] [ 5.07728787e-12 5.07728787e-12 5.07728787e-12] [ 5.07728787e-12 -5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 -5.07728787e-12 -5.07728787e-12] [-5.07728787e-12 5.07728787e-12 5.07728787e-12] [-5.07728787e-12 -5.07728787e-12 -5.07728787e-12] [ 5.07728787e-12 5.07728787e-12 5.07728787e-12] [ 4.55445667e-10 4.55445667e-10 3.70574987e-10] [-4.55445667e-10 -4.55445667e-10 3.70574987e-10] [-4.55445667e-10 4.55445667e-10 -3.70574987e-10] [ 4.55445667e-10 -4.55445667e-10 -3.70574987e-10] [ 3.70574987e-10 4.55445667e-10 4.55445667e-10] [ 3.70574987e-10 -4.55445667e-10 -4.55445667e-10] [-3.70574987e-10 -4.55445667e-10 4.55445667e-10] [-3.70574987e-10 4.55445667e-10 -4.55445667e-10] [ 4.55445667e-10 3.70574987e-10 4.55445667e-10] [-4.55445667e-10 3.70574987e-10 -4.55445667e-10] [ 4.55445667e-10 -3.70574987e-10 -4.55445667e-10] [-4.55445667e-10 -3.70574987e-10 4.55445667e-10] [ 4.55445667e-10 4.55445667e-10 -3.70574987e-10] [-4.55445667e-10 -4.55445667e-10 -3.70574987e-10] [ 4.55445667e-10 -4.55445667e-10 3.70574987e-10] [-4.55445667e-10 4.55445667e-10 3.70574987e-10] [ 4.55445667e-10 3.70574987e-10 -4.55445667e-10] [-4.55445667e-10 3.70574987e-10 4.55445667e-10] [-4.55445667e-10 -3.70574987e-10 -4.55445667e-10] [ 4.55445667e-10 -3.70574987e-10 4.55445667e-10] [ 3.70574987e-10 4.55445667e-10 -4.55445667e-10] [ 3.70574987e-10 -4.55445667e-10 4.55445667e-10] [-3.70574987e-10 4.55445667e-10 4.55445667e-10] [-3.70574987e-10 -4.55445667e-10 -4.55445667e-10] [ 4.55445667e-10 4.55445667e-10 -3.70574987e-10] [ 4.55445667e-10 -4.55445667e-10 3.70574987e-10] [-4.55445667e-10 4.55445667e-10 3.70574987e-10] [-3.70574987e-10 4.55445667e-10 4.55445667e-10] [ 3.70574987e-10 4.55445667e-10 -4.55445667e-10] [ 3.70574987e-10 -4.55445667e-10 4.55445667e-10] [ 4.55445667e-10 -3.70574987e-10 4.55445667e-10] [-4.55445667e-10 3.70574987e-10 4.55445667e-10] [ 4.55445667e-10 3.70574987e-10 -4.55445667e-10] [-4.55445667e-10 -4.55445667e-10 3.70574987e-10] [-4.55445667e-10 4.55445667e-10 -3.70574987e-10] [ 4.55445667e-10 -4.55445667e-10 -3.70574987e-10] [-4.55445667e-10 -3.70574987e-10 4.55445667e-10] [ 4.55445667e-10 -3.70574987e-10 -4.55445667e-10] [-4.55445667e-10 3.70574987e-10 -4.55445667e-10] [-3.70574987e-10 -4.55445667e-10 4.55445667e-10] [-3.70574987e-10 4.55445667e-10 -4.55445667e-10] [ 3.70574987e-10 -4.55445667e-10 -4.55445667e-10] [ 4.55445667e-10 4.55445667e-10 3.70574987e-10] [-4.55445667e-10 -4.55445667e-10 3.70574987e-10] [-4.55445667e-10 4.55445667e-10 -3.70574987e-10] [ 3.70574987e-10 4.55445667e-10 4.55445667e-10] [-3.70574987e-10 -4.55445667e-10 4.55445667e-10] [-3.70574987e-10 4.55445667e-10 -4.55445667e-10] [ 4.55445667e-10 3.70574987e-10 4.55445667e-10] [-4.55445667e-10 3.70574987e-10 -4.55445667e-10] [-4.55445667e-10 -3.70574987e-10 4.55445667e-10] [ 4.55445667e-10 4.55445667e-10 -3.70574987e-10] [-4.55445667e-10 -4.55445667e-10 -3.70574987e-10] [ 4.55445667e-10 -4.55445667e-10 3.70574987e-10] [ 4.55445667e-10 3.70574987e-10 -4.55445667e-10] [-4.55445667e-10 -3.70574987e-10 -4.55445667e-10] [ 4.55445667e-10 -3.70574987e-10 4.55445667e-10] [ 3.70574987e-10 4.55445667e-10 -4.55445667e-10] [ 3.70574987e-10 -4.55445667e-10 4.55445667e-10] [-3.70574987e-10 -4.55445667e-10 -4.55445667e-10] [ 4.55445667e-10 4.55445667e-10 -3.70574987e-10] [ 4.55445667e-10 -4.55445667e-10 3.70574987e-10] [ 3.70574987e-10 4.55445667e-10 -4.55445667e-10] [ 3.70574987e-10 -4.55445667e-10 4.55445667e-10] [ 4.55445667e-10 -3.70574987e-10 4.55445667e-10] [ 4.55445667e-10 3.70574987e-10 -4.55445667e-10] [-4.55445667e-10 -4.55445667e-10 3.70574987e-10] [-4.55445667e-10 4.55445667e-10 -3.70574987e-10] [-4.55445667e-10 -3.70574987e-10 4.55445667e-10] [-4.55445667e-10 3.70574987e-10 -4.55445667e-10] [-3.70574987e-10 -4.55445667e-10 4.55445667e-10] [-3.70574987e-10 4.55445667e-10 -4.55445667e-10] [ 4.55445667e-10 4.55445667e-10 3.70574987e-10] [ 4.55445667e-10 -4.55445667e-10 -3.70574987e-10] [ 3.70574987e-10 4.55445667e-10 4.55445667e-10] [ 3.70574987e-10 -4.55445667e-10 -4.55445667e-10] [ 4.55445667e-10 3.70574987e-10 4.55445667e-10] [ 4.55445667e-10 -3.70574987e-10 -4.55445667e-10] [-4.55445667e-10 -4.55445667e-10 -3.70574987e-10] [-4.55445667e-10 4.55445667e-10 3.70574987e-10] [-4.55445667e-10 3.70574987e-10 4.55445667e-10] [-4.55445667e-10 -3.70574987e-10 -4.55445667e-10] [-3.70574987e-10 4.55445667e-10 4.55445667e-10] [-3.70574987e-10 -4.55445667e-10 -4.55445667e-10] [-4.55445667e-10 4.55445667e-10 3.70574987e-10] [-3.70574987e-10 4.55445667e-10 4.55445667e-10] [-4.55445667e-10 3.70574987e-10 4.55445667e-10] [ 4.55445667e-10 -4.55445667e-10 -3.70574987e-10] [ 4.55445667e-10 -3.70574987e-10 -4.55445667e-10] [ 3.70574987e-10 -4.55445667e-10 -4.55445667e-10] [ 4.55445667e-10 4.55445667e-10 3.70574987e-10] [ 3.70574987e-10 4.55445667e-10 4.55445667e-10] [ 4.55445667e-10 3.70574987e-10 4.55445667e-10] [-4.55445667e-10 -4.55445667e-10 -3.70574987e-10] [-4.55445667e-10 -3.70574987e-10 -4.55445667e-10] [-3.70574987e-10 -4.55445667e-10 -4.55445667e-10]] stress = [ 6.57469964e-12 6.57469964e-12 6.57469964e-12 5.42190242e-28 -3.53365877e-61 1.00104620e-59] energy per atom = -3.3675103571755134 =============================================== ==== 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 15:22:50 -515.783278 0.349364 BFGS: 1 15:22:50 -515.805313 0.347186 BFGS: 2 15:22:51 -515.889000 0.328323 BFGS: 3 15:22:52 -515.897104 0.325775 BFGS: 4 15:22:53 -515.939670 0.312305 BFGS: 5 15:22:54 -515.970881 0.299564 BFGS: 6 15:22:56 -515.998145 0.287363 BFGS: 7 15:22:57 -516.025739 0.275577 BFGS: 8 15:22:58 -516.054945 0.264099 BFGS: 9 15:22:59 -516.085846 0.252847 BFGS: 10 15:23:00 -516.118183 0.241767 BFGS: 11 15:23:01 -516.151617 0.230818 BFGS: 12 15:23:02 -516.185803 0.219971 BFGS: 13 15:23:02 -516.220403 0.209202 BFGS: 14 15:23:03 -516.255092 0.198490 BFGS: 15 15:23:04 -516.289558 0.187820 BFGS: 16 15:23:05 -516.323505 0.177177 BFGS: 17 15:23:06 -516.356660 0.166547 BFGS: 18 15:23:07 -516.388770 0.155919 BFGS: 19 15:23:09 -516.419610 0.145284 BFGS: 20 15:23:11 -516.448977 0.134974 BFGS: 21 15:23:14 -516.476694 0.126509 BFGS: 22 15:23:15 -516.502605 0.117494 BFGS: 23 15:23:16 -516.526575 0.107996 BFGS: 24 15:23:16 -516.548486 0.098067 BFGS: 25 15:23:17 -516.568234 0.087752 BFGS: 26 15:23:18 -516.585731 0.077084 BFGS: 27 15:23:19 -516.600895 0.066089 BFGS: 28 15:23:21 -516.613653 0.054784 BFGS: 29 15:23:23 -516.623939 0.043176 BFGS: 30 15:23:25 -516.631688 0.031259 BFGS: 31 15:23:26 -516.636835 0.019001 BFGS: 32 15:23:28 -516.639307 0.006314 BFGS: 33 15:23:30 -516.639526 0.001172 BFGS: 34 15:23:32 -516.639528 0.000913 BFGS: 35 15:23:35 -516.639533 0.000010 BFGS: 36 15:23:37 -516.639533 0.000004 BFGS: 37 15:23:39 -516.639533 0.000002 BFGS: 38 15:23:41 -516.639533 0.000001 BFGS: 39 15:23:43 -516.639533 0.000000 BFGS: 40 15:23:47 -516.639533 0.000000 BFGS: 41 15:23:52 -516.639533 0.000000 Minimization converged after 41 steps. Maximum force component: 2.1974816417118354e-09 eV/Angstrom Maximum stress component: 1.1834945675054922e-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 1.59192678e-32 2.34978291e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.29961554e-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] [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, -7.314920163327431e-32, -3.023122615966523e-32], [-7.306366095826839e-33, 15.242515272103065, -2.4704166407324215e-18], [-7.230882280495417e-32, -2.470416640732434e-18, 15.242515272103065]]) forces = [[-1.56565422e-31 -1.72221964e-31 2.79127164e-50] [-2.81817759e-31 1.25252337e-31 7.82827109e-32] [-1.25252337e-31 6.26261687e-32 -3.75757012e-31] [-6.26261687e-32 3.13130844e-32 -3.13130844e-32] [-1.25252337e-31 1.25252337e-31 -6.26261687e-32] [-1.87878506e-31 -3.55252754e-50 2.19191591e-31] [ 7.04544398e-32 9.39392531e-32 1.56565422e-32] [-3.75757012e-31 -1.56565422e-31 6.26261687e-32] [-2.19748164e-09 -2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 -2.19748164e-09 2.19748164e-09] [-2.19748164e-09 2.19748164e-09 2.19748164e-09] [-2.19748164e-09 -2.19748164e-09 2.19748164e-09] [ 2.19748164e-09 2.19748164e-09 2.19748164e-09] [-2.19748164e-09 2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 -2.19748164e-09 -2.19748164e-09] [-2.19748164e-09 -2.19748164e-09 2.19748164e-09] [-2.19748164e-09 2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 -2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 -2.19748164e-09 2.19748164e-09] [-2.19748164e-09 2.19748164e-09 2.19748164e-09] [-2.19748164e-09 -2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 -2.19748164e-09 2.19748164e-09] [-2.19748164e-09 -2.19748164e-09 2.19748164e-09] [ 2.19748164e-09 2.19748164e-09 2.19748164e-09] [-2.19748164e-09 2.19748164e-09 -2.19748164e-09] [-2.19748164e-09 -2.19748164e-09 2.19748164e-09] [-2.19748164e-09 2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 -2.19748164e-09 2.19748164e-09] [-2.19748164e-09 -2.19748164e-09 -2.19748164e-09] [-2.19748164e-09 2.19748164e-09 2.19748164e-09] [ 2.19748164e-09 2.19748164e-09 2.19748164e-09] [ 2.19748164e-09 -2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 -2.19748164e-09 -2.19748164e-09] [-2.19748164e-09 2.19748164e-09 2.19748164e-09] [-2.19748164e-09 -2.19748164e-09 -2.19748164e-09] [ 2.19748164e-09 2.19748164e-09 2.19748164e-09] [-1.13088776e-09 -1.13088776e-09 8.55556666e-10] [ 1.13088776e-09 1.13088776e-09 8.55556666e-10] [ 1.13088776e-09 -1.13088776e-09 -8.55556666e-10] [-1.13088776e-09 1.13088776e-09 -8.55556666e-10] [ 8.55556666e-10 -1.13088776e-09 -1.13088776e-09] [ 8.55556666e-10 1.13088776e-09 1.13088776e-09] [-8.55556666e-10 1.13088776e-09 -1.13088776e-09] [-8.55556666e-10 -1.13088776e-09 1.13088776e-09] [-1.13088776e-09 8.55556666e-10 -1.13088776e-09] [ 1.13088776e-09 8.55556666e-10 1.13088776e-09] [-1.13088776e-09 -8.55556666e-10 1.13088776e-09] [ 1.13088776e-09 -8.55556666e-10 -1.13088776e-09] [-1.13088776e-09 -1.13088776e-09 -8.55556666e-10] [ 1.13088776e-09 1.13088776e-09 -8.55556666e-10] [-1.13088776e-09 1.13088776e-09 8.55556666e-10] [ 1.13088776e-09 -1.13088776e-09 8.55556666e-10] [-1.13088776e-09 8.55556666e-10 1.13088776e-09] [ 1.13088776e-09 8.55556666e-10 -1.13088776e-09] [ 1.13088776e-09 -8.55556666e-10 1.13088776e-09] [-1.13088776e-09 -8.55556666e-10 -1.13088776e-09] [ 8.55556666e-10 -1.13088776e-09 1.13088776e-09] [ 8.55556666e-10 1.13088776e-09 -1.13088776e-09] [-8.55556666e-10 -1.13088776e-09 -1.13088776e-09] [-8.55556666e-10 1.13088776e-09 1.13088776e-09] [-1.13088776e-09 -1.13088776e-09 -8.55556666e-10] [-1.13088776e-09 1.13088776e-09 8.55556666e-10] [ 1.13088776e-09 -1.13088776e-09 8.55556666e-10] [-8.55556666e-10 -1.13088776e-09 -1.13088776e-09] [ 8.55556666e-10 -1.13088776e-09 1.13088776e-09] [ 8.55556666e-10 1.13088776e-09 -1.13088776e-09] [-1.13088776e-09 -8.55556666e-10 -1.13088776e-09] [ 1.13088776e-09 8.55556666e-10 -1.13088776e-09] [-1.13088776e-09 8.55556666e-10 1.13088776e-09] [ 1.13088776e-09 1.13088776e-09 8.55556666e-10] [ 1.13088776e-09 -1.13088776e-09 -8.55556666e-10] [-1.13088776e-09 1.13088776e-09 -8.55556666e-10] [ 1.13088776e-09 -8.55556666e-10 -1.13088776e-09] [-1.13088776e-09 -8.55556666e-10 1.13088776e-09] [ 1.13088776e-09 8.55556666e-10 1.13088776e-09] [-8.55556666e-10 1.13088776e-09 -1.13088776e-09] [-8.55556666e-10 -1.13088776e-09 1.13088776e-09] [ 8.55556666e-10 1.13088776e-09 1.13088776e-09] [-1.13088776e-09 -1.13088776e-09 8.55556666e-10] [ 1.13088776e-09 1.13088776e-09 8.55556666e-10] [ 1.13088776e-09 -1.13088776e-09 -8.55556666e-10] [ 8.55556666e-10 -1.13088776e-09 -1.13088776e-09] [-8.55556666e-10 1.13088776e-09 -1.13088776e-09] [-8.55556666e-10 -1.13088776e-09 1.13088776e-09] [-1.13088776e-09 8.55556666e-10 -1.13088776e-09] [ 1.13088776e-09 8.55556666e-10 1.13088776e-09] [ 1.13088776e-09 -8.55556666e-10 -1.13088776e-09] [-1.13088776e-09 -1.13088776e-09 -8.55556666e-10] [ 1.13088776e-09 1.13088776e-09 -8.55556666e-10] [-1.13088776e-09 1.13088776e-09 8.55556666e-10] [-1.13088776e-09 8.55556666e-10 1.13088776e-09] [ 1.13088776e-09 -8.55556666e-10 1.13088776e-09] [-1.13088776e-09 -8.55556666e-10 -1.13088776e-09] [ 8.55556666e-10 -1.13088776e-09 1.13088776e-09] [ 8.55556666e-10 1.13088776e-09 -1.13088776e-09] [-8.55556666e-10 1.13088776e-09 1.13088776e-09] [-1.13088776e-09 -1.13088776e-09 -8.55556666e-10] [-1.13088776e-09 1.13088776e-09 8.55556666e-10] [ 8.55556666e-10 -1.13088776e-09 1.13088776e-09] [ 8.55556666e-10 1.13088776e-09 -1.13088776e-09] [-1.13088776e-09 -8.55556666e-10 -1.13088776e-09] [-1.13088776e-09 8.55556666e-10 1.13088776e-09] [ 1.13088776e-09 1.13088776e-09 8.55556666e-10] [ 1.13088776e-09 -1.13088776e-09 -8.55556666e-10] [ 1.13088776e-09 -8.55556666e-10 -1.13088776e-09] [ 1.13088776e-09 8.55556666e-10 1.13088776e-09] [-8.55556666e-10 1.13088776e-09 -1.13088776e-09] [-8.55556666e-10 -1.13088776e-09 1.13088776e-09] [-1.13088776e-09 -1.13088776e-09 8.55556666e-10] [-1.13088776e-09 1.13088776e-09 -8.55556666e-10] [ 8.55556666e-10 -1.13088776e-09 -1.13088776e-09] [ 8.55556666e-10 1.13088776e-09 1.13088776e-09] [-1.13088776e-09 8.55556666e-10 -1.13088776e-09] [-1.13088776e-09 -8.55556666e-10 1.13088776e-09] [ 1.13088776e-09 1.13088776e-09 -8.55556666e-10] [ 1.13088776e-09 -1.13088776e-09 8.55556666e-10] [ 1.13088776e-09 8.55556666e-10 -1.13088776e-09] [ 1.13088776e-09 -8.55556666e-10 1.13088776e-09] [-8.55556666e-10 -1.13088776e-09 -1.13088776e-09] [-8.55556666e-10 1.13088776e-09 1.13088776e-09] [ 1.13088776e-09 -1.13088776e-09 8.55556666e-10] [-8.55556666e-10 -1.13088776e-09 -1.13088776e-09] [ 1.13088776e-09 8.55556666e-10 -1.13088776e-09] [-1.13088776e-09 1.13088776e-09 -8.55556666e-10] [-1.13088776e-09 -8.55556666e-10 1.13088776e-09] [ 8.55556666e-10 1.13088776e-09 1.13088776e-09] [-1.13088776e-09 -1.13088776e-09 8.55556666e-10] [ 8.55556666e-10 -1.13088776e-09 -1.13088776e-09] [-1.13088776e-09 8.55556666e-10 -1.13088776e-09] [ 1.13088776e-09 1.13088776e-09 -8.55556666e-10] [ 1.13088776e-09 -8.55556666e-10 1.13088776e-09] [-8.55556666e-10 1.13088776e-09 1.13088776e-09]] stress = [-1.18349457e-11 -1.18349457e-11 -1.18349457e-11 2.68463278e-27 -4.60743556e-59 7.27612287e-61] energy per atom = -3.79882009203731 =============================================== 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