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: SNAP_ZuoChenLi_2019_Ge__MO_183216355174_000 ==== 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 18:26:46 -557.504225 1.6367 BFGS: 1 18:26:47 -558.208335 1.6178 BFGS: 2 18:26:48 -559.608073 1.5775 BFGS: 3 18:26:48 -560.891069 1.5363 BFGS: 4 18:26:49 -562.074618 1.4937 BFGS: 5 18:26:49 -563.175755 1.4496 BFGS: 6 18:26:50 -564.209503 1.4037 BFGS: 7 18:26:51 -565.188118 1.3563 BFGS: 8 18:26:52 -566.121123 1.3076 BFGS: 9 18:26:53 -567.015708 1.2582 BFGS: 10 18:26:54 -567.877209 1.2084 BFGS: 11 18:26:54 -568.709500 1.1589 BFGS: 12 18:26:55 -569.515258 1.1102 BFGS: 13 18:26:55 -570.296121 1.0627 BFGS: 14 18:26:56 -571.052764 1.0169 BFGS: 15 18:26:57 -571.784943 0.9732 BFGS: 16 18:26:57 -572.492278 0.9339 BFGS: 17 18:26:57 -573.182184 0.9020 BFGS: 18 18:26:58 -573.848121 0.8718 BFGS: 19 18:26:59 -574.487398 0.8474 BFGS: 20 18:26:59 -575.091650 0.8280 BFGS: 21 18:26:59 -575.653100 0.8128 BFGS: 22 18:26:59 -576.170905 0.7993 BFGS: 23 18:26:59 -576.641861 0.7877 BFGS: 24 18:27:00 -577.063303 0.7778 BFGS: 25 18:27:01 -577.433655 0.7695 BFGS: 26 18:27:02 -577.752952 0.7627 BFGS: 27 18:27:02 -578.023223 0.7571 BFGS: 28 18:27:03 -578.248670 0.7524 BFGS: 29 18:27:03 -578.435577 0.7482 BFGS: 30 18:27:04 -578.591875 0.7443 BFGS: 31 18:27:05 -578.726284 0.7401 BFGS: 32 18:27:06 -578.847075 0.7354 BFGS: 33 18:27:06 -578.960808 0.7300 BFGS: 34 18:27:07 -579.071684 0.7237 BFGS: 35 18:27:08 -579.181709 0.7165 BFGS: 36 18:27:08 -579.291350 0.7086 BFGS: 37 18:27:09 -579.400218 0.7000 BFGS: 38 18:27:09 -579.507584 0.6907 BFGS: 39 18:27:10 -579.612698 0.6810 BFGS: 40 18:27:11 -579.714950 0.6708 BFGS: 41 18:27:11 -579.813930 0.6603 BFGS: 42 18:27:12 -579.909421 0.6496 BFGS: 43 18:27:13 -580.001371 0.6386 BFGS: 44 18:27:14 -580.089845 0.6275 BFGS: 45 18:27:14 -580.174989 0.6163 BFGS: 46 18:27:15 -580.257003 0.6051 BFGS: 47 18:27:16 -580.336110 0.5937 BFGS: 48 18:27:16 -580.412547 0.5824 BFGS: 49 18:27:17 -580.486549 0.5710 BFGS: 50 18:27:17 -580.558346 0.5596 BFGS: 51 18:27:18 -580.628156 0.5483 BFGS: 52 18:27:18 -580.696182 0.5370 BFGS: 53 18:27:19 -580.762616 0.5258 BFGS: 54 18:27:20 -580.827630 0.5146 BFGS: 55 18:27:21 -580.891384 0.5034 BFGS: 56 18:27:21 -580.954021 0.4923 BFGS: 57 18:27:22 -581.015669 0.4813 BFGS: 58 18:27:22 -581.076444 0.4704 BFGS: 59 18:27:23 -581.136446 0.4595 BFGS: 60 18:27:24 -581.195766 0.4487 BFGS: 61 18:27:24 -581.254480 0.4380 BFGS: 62 18:27:25 -581.312656 0.4273 BFGS: 63 18:27:26 -581.370352 0.4167 BFGS: 64 18:27:27 -581.427616 0.4062 BFGS: 65 18:27:27 -581.484489 0.3957 BFGS: 66 18:27:28 -581.541003 0.3853 BFGS: 67 18:27:28 -581.597187 0.3750 BFGS: 68 18:27:29 -581.653059 0.3648 BFGS: 69 18:27:30 -581.708634 0.3546 BFGS: 70 18:27:30 -581.763924 0.3445 BFGS: 71 18:27:31 -581.818932 0.3344 BFGS: 72 18:27:32 -581.873660 0.3244 BFGS: 73 18:27:32 -581.928106 0.3145 BFGS: 74 18:27:33 -581.982263 0.3047 BFGS: 75 18:27:34 -582.036122 0.2949 BFGS: 76 18:27:35 -582.089670 0.2852 BFGS: 77 18:27:36 -582.142892 0.2756 BFGS: 78 18:27:36 -582.195771 0.2660 BFGS: 79 18:27:36 -582.248287 0.2565 BFGS: 80 18:27:37 -582.300417 0.2471 BFGS: 81 18:27:38 -582.352137 0.2378 BFGS: 82 18:27:38 -582.403421 0.2285 BFGS: 83 18:27:39 -582.454240 0.2193 BFGS: 84 18:27:40 -582.504565 0.2102 BFGS: 85 18:27:41 -582.554363 0.2012 BFGS: 86 18:27:41 -582.603602 0.1923 BFGS: 87 18:27:42 -582.652245 0.1834 BFGS: 88 18:27:43 -582.700258 0.1747 BFGS: 89 18:27:44 -582.747601 0.1660 BFGS: 90 18:27:45 -582.794234 0.1575 BFGS: 91 18:27:46 -582.840117 0.1490 BFGS: 92 18:27:46 -582.885207 0.1413 BFGS: 93 18:27:47 -582.929460 0.1403 BFGS: 94 18:27:48 -582.972831 0.1391 BFGS: 95 18:27:48 -583.015272 0.1377 BFGS: 96 18:27:49 -583.056735 0.1361 BFGS: 97 18:27:50 -583.097172 0.1342 BFGS: 98 18:27:50 -583.136530 0.1321 BFGS: 99 18:27:51 -583.174758 0.1298 BFGS: 100 18:27:52 -583.211802 0.1272 BFGS: 101 18:27:52 -583.247607 0.1244 BFGS: 102 18:27:53 -583.282116 0.1213 BFGS: 103 18:27:54 -583.315273 0.1180 BFGS: 104 18:27:55 -583.347017 0.1144 BFGS: 105 18:27:55 -583.377289 0.1106 BFGS: 106 18:27:56 -583.406026 0.1064 BFGS: 107 18:27:57 -583.433165 0.1020 BFGS: 108 18:27:58 -583.458641 0.0972 BFGS: 109 18:27:58 -583.482387 0.0922 BFGS: 110 18:27:58 -583.504333 0.0868 BFGS: 111 18:27:58 -583.524406 0.0810 BFGS: 112 18:27:59 -583.542530 0.0749 BFGS: 113 18:27:59 -583.558622 0.0684 BFGS: 114 18:27:59 -583.572594 0.0613 BFGS: 115 18:28:00 -583.584343 0.0537 BFGS: 116 18:28:01 -583.593750 0.0454 BFGS: 117 18:28:01 -583.600931 0.0361 BFGS: 118 18:28:02 -583.605822 0.0260 BFGS: 119 18:28:02 -583.608028 0.0150 BFGS: 120 18:28:03 -583.608423 0.0128 BFGS: 121 18:28:03 -583.609807 0.0047 BFGS: 122 18:28:04 -583.610100 0.0041 BFGS: 123 18:28:05 -583.610198 0.0036 BFGS: 124 18:28:05 -583.610244 0.0026 BFGS: 125 18:28:06 -583.610292 0.0011 BFGS: 126 18:28:07 -583.610311 0.0009 BFGS: 127 18:28:07 -583.610318 0.0008 BFGS: 128 18:28:08 -583.610323 0.0007 BFGS: 129 18:28:09 -583.610326 0.0003 BFGS: 130 18:28:10 -583.610327 0.0001 BFGS: 131 18:28:10 -583.610327 0.0000 BFGS: 132 18:28:11 -583.610327 0.0000 BFGS: 133 18:28:11 -583.610327 0.0000 BFGS: 134 18:28:11 -583.610327 0.0000 Minimization converged after 134 steps. Maximum force component: 3.3447333661952113e-09 eV/Angstrom Maximum stress component: 8.435960623487616e-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 = [[8.47939271e-33 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 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] [8.69863407e-01 8.69863407e-01 8.69863407e-01] [1.30136593e-01 6.30136593e-01 3.69863407e-01] [6.30136593e-01 3.69863407e-01 1.30136593e-01] [3.69863407e-01 1.30136593e-01 6.30136593e-01] [6.19863407e-01 1.19863407e-01 8.80136593e-01] [3.80136593e-01 3.80136593e-01 3.80136593e-01] [1.19863407e-01 8.80136593e-01 6.19863407e-01] [8.80136593e-01 6.19863407e-01 1.19863407e-01] [1.19863407e-01 6.19863407e-01 8.80136593e-01] [6.19863407e-01 8.80136593e-01 1.19863407e-01] [8.80136593e-01 1.19863407e-01 6.19863407e-01] [6.30136593e-01 1.30136593e-01 3.69863407e-01] [1.30136593e-01 3.69863407e-01 6.30136593e-01] [3.69863407e-01 6.30136593e-01 1.30136593e-01] [8.69863407e-01 3.69863407e-01 3.69863407e-01] [1.30136593e-01 1.30136593e-01 8.69863407e-01] [6.30136593e-01 8.69863407e-01 6.30136593e-01] [6.19863407e-01 6.19863407e-01 3.80136593e-01] [3.80136593e-01 8.80136593e-01 8.80136593e-01] [1.19863407e-01 3.80136593e-01 1.19863407e-01] [1.19863407e-01 1.19863407e-01 3.80136593e-01] [6.19863407e-01 3.80136593e-01 6.19863407e-01] [6.30136593e-01 6.30136593e-01 8.69863407e-01] [1.30136593e-01 8.69863407e-01 1.30136593e-01] [3.69863407e-01 8.69863407e-01 3.69863407e-01] [8.69863407e-01 1.30136593e-01 1.30136593e-01] [8.80136593e-01 3.80136593e-01 8.80136593e-01] [3.80136593e-01 6.19863407e-01 6.19863407e-01] [3.80136593e-01 1.19863407e-01 1.19863407e-01] [8.69863407e-01 6.30136593e-01 6.30136593e-01] [3.69863407e-01 3.69863407e-01 8.69863407e-01] [8.80136593e-01 8.80136593e-01 3.80136593e-01] [5.55551711e-01 5.55551711e-01 2.38978650e-01] [4.44448289e-01 9.44448289e-01 7.38978650e-01] [9.44448289e-01 5.55517107e-02 7.61021350e-01] [5.55517107e-02 4.44448289e-01 2.61021350e-01] [2.38978650e-01 5.55551711e-01 5.55551711e-01] [7.38978650e-01 4.44448289e-01 9.44448289e-01] [7.61021350e-01 9.44448289e-01 5.55517107e-02] [2.61021350e-01 5.55517107e-02 4.44448289e-01] [5.55551711e-01 2.38978650e-01 5.55551711e-01] [9.44448289e-01 7.38978650e-01 4.44448289e-01] [5.55517107e-02 7.61021350e-01 9.44448289e-01] [4.44448289e-01 2.61021350e-01 5.55517107e-02] [3.05551711e-01 8.05551711e-01 5.11021350e-01] [6.94448289e-01 6.94448289e-01 1.10213496e-02] [8.05551711e-01 1.94448289e-01 9.88978650e-01] [1.94448289e-01 3.05551711e-01 4.88978650e-01] [3.05551711e-01 4.88978650e-01 1.94448289e-01] [1.94448289e-01 9.88978650e-01 8.05551711e-01] [6.94448289e-01 1.10213496e-02 6.94448289e-01] [8.05551711e-01 5.11021350e-01 3.05551711e-01] [9.88978650e-01 8.05551711e-01 1.94448289e-01] [4.88978650e-01 1.94448289e-01 3.05551711e-01] [5.11021350e-01 3.05551711e-01 8.05551711e-01] [1.10213496e-02 6.94448289e-01 6.94448289e-01] [8.05551711e-01 3.05551711e-01 5.11021350e-01] [3.05551711e-01 1.94448289e-01 4.88978650e-01] [1.94448289e-01 8.05551711e-01 9.88978650e-01] [5.11021350e-01 8.05551711e-01 3.05551711e-01] [4.88978650e-01 3.05551711e-01 1.94448289e-01] [9.88978650e-01 1.94448289e-01 8.05551711e-01] [3.05551711e-01 5.11021350e-01 8.05551711e-01] [1.94448289e-01 4.88978650e-01 3.05551711e-01] [8.05551711e-01 9.88978650e-01 1.94448289e-01] [9.44448289e-01 4.44448289e-01 7.38978650e-01] [4.44448289e-01 5.55517107e-02 2.61021350e-01] [5.55517107e-02 9.44448289e-01 7.61021350e-01] [9.44448289e-01 7.61021350e-01 5.55517107e-02] [5.55517107e-02 2.61021350e-01 4.44448289e-01] [4.44448289e-01 7.38978650e-01 9.44448289e-01] [2.61021350e-01 4.44448289e-01 5.55517107e-02] [7.61021350e-01 5.55517107e-02 9.44448289e-01] [7.38978650e-01 9.44448289e-01 4.44448289e-01] [5.55551711e-01 5.55517107e-02 7.38978650e-01] [4.44448289e-01 4.44448289e-01 2.38978650e-01] [9.44448289e-01 5.55551711e-01 2.61021350e-01] [2.38978650e-01 5.55517107e-02 5.55517107e-02] [7.61021350e-01 4.44448289e-01 5.55551711e-01] [2.61021350e-01 5.55551711e-01 9.44448289e-01] [5.55551711e-01 7.38978650e-01 5.55517107e-02] [9.44448289e-01 2.38978650e-01 9.44448289e-01] [4.44448289e-01 7.61021350e-01 5.55551711e-01] [3.05551711e-01 3.05551711e-01 1.10213496e-02] [6.94448289e-01 1.94448289e-01 5.11021350e-01] [8.05551711e-01 6.94448289e-01 4.88978650e-01] [3.05551711e-01 9.88978650e-01 6.94448289e-01] [6.94448289e-01 5.11021350e-01 1.94448289e-01] [8.05551711e-01 1.10213496e-02 8.05551711e-01] [9.88978650e-01 3.05551711e-01 6.94448289e-01] [4.88978650e-01 6.94448289e-01 8.05551711e-01] [1.10213496e-02 1.94448289e-01 1.94448289e-01] [8.05551711e-01 8.05551711e-01 1.10213496e-02] [3.05551711e-01 6.94448289e-01 9.88978650e-01] [4.88978650e-01 8.05551711e-01 6.94448289e-01] [9.88978650e-01 6.94448289e-01 3.05551711e-01] [3.05551711e-01 1.10213496e-02 3.05551711e-01] [8.05551711e-01 4.88978650e-01 6.94448289e-01] [9.44448289e-01 9.44448289e-01 2.38978650e-01] [4.44448289e-01 5.55551711e-01 7.61021350e-01] [9.44448289e-01 2.61021350e-01 5.55551711e-01] [4.44448289e-01 2.38978650e-01 4.44448289e-01] [2.61021350e-01 9.44448289e-01 5.55551711e-01] [7.61021350e-01 5.55551711e-01 4.44448289e-01] [5.55517107e-02 5.55551711e-01 7.38978650e-01] [5.55551711e-01 4.44448289e-01 7.61021350e-01] [7.38978650e-01 5.55551711e-01 5.55517107e-02] [2.38978650e-01 4.44448289e-01 4.44448289e-01] [5.55517107e-02 2.38978650e-01 5.55517107e-02] [5.55551711e-01 7.61021350e-01 4.44448289e-01] [1.94448289e-01 6.94448289e-01 5.11021350e-01] [6.94448289e-01 3.05551711e-01 9.88978650e-01] [6.94448289e-01 9.88978650e-01 3.05551711e-01] [1.94448289e-01 1.10213496e-02 1.94448289e-01] [1.10213496e-02 3.05551711e-01 3.05551711e-01] [5.11021350e-01 6.94448289e-01 1.94448289e-01] [6.94448289e-01 8.05551711e-01 4.88978650e-01] [1.10213496e-02 8.05551711e-01 8.05551711e-01] [6.94448289e-01 4.88978650e-01 8.05551711e-01] [5.55551711e-01 9.44448289e-01 2.61021350e-01] [5.55551711e-01 2.61021350e-01 9.44448289e-01] [2.38978650e-01 9.44448289e-01 9.44448289e-01] [5.55517107e-02 5.55517107e-02 2.38978650e-01] [7.38978650e-01 5.55517107e-02 5.55551711e-01] [5.55517107e-02 7.38978650e-01 5.55551711e-01] [1.94448289e-01 1.94448289e-01 1.10213496e-02] [1.94448289e-01 5.11021350e-01 6.94448289e-01] [5.11021350e-01 1.94448289e-01 6.94448289e-01]] cellpar = Cell([[16.28282371786918, -2.993854733387871e-32, 1.2065741452704245e-31], [-3.908012409909797e-34, 16.28282371786918, -5.1834158907904025e-18], [5.124719843600104e-32, -5.183415890790272e-18, 16.28282371786918]]) forces = [[-6.69004326e-32 2.00701298e-31 1.67251081e-32] [ 1.67251081e-31 1.67251081e-32 -6.69004326e-32] [ 3.34502163e-32 -2.67601730e-31 1.50525973e-31] [ 1.00350649e-31 1.00350649e-31 -8.36255407e-32] [-5.01753244e-32 -1.83976190e-31 2.17426406e-31] [-1.17075757e-31 -1.17075757e-31 -3.34502163e-32] [-1.83976190e-31 5.43566015e-32 1.67251081e-32] [ 1.67251081e-32 -1.75613636e-31 -1.33800865e-31] [-3.34473337e-09 -3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 -3.34473337e-09 3.34473337e-09] [-3.34473337e-09 3.34473337e-09 3.34473337e-09] [-3.34473337e-09 -3.34473337e-09 3.34473337e-09] [ 3.34473337e-09 3.34473337e-09 3.34473337e-09] [-3.34473337e-09 3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 -3.34473337e-09 -3.34473337e-09] [-3.34473337e-09 -3.34473337e-09 3.34473337e-09] [-3.34473337e-09 3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 -3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 -3.34473337e-09 3.34473337e-09] [-3.34473337e-09 3.34473337e-09 3.34473337e-09] [-3.34473337e-09 -3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 -3.34473337e-09 3.34473337e-09] [-3.34473337e-09 -3.34473337e-09 3.34473337e-09] [ 3.34473337e-09 3.34473337e-09 3.34473337e-09] [-3.34473337e-09 3.34473337e-09 -3.34473337e-09] [-3.34473337e-09 -3.34473337e-09 3.34473337e-09] [-3.34473337e-09 3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 -3.34473337e-09 3.34473337e-09] [-3.34473337e-09 -3.34473337e-09 -3.34473337e-09] [-3.34473337e-09 3.34473337e-09 3.34473337e-09] [ 3.34473337e-09 3.34473337e-09 3.34473337e-09] [ 3.34473337e-09 -3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 -3.34473337e-09 -3.34473337e-09] [-3.34473337e-09 3.34473337e-09 3.34473337e-09] [-3.34473337e-09 -3.34473337e-09 -3.34473337e-09] [ 3.34473337e-09 3.34473337e-09 3.34473337e-09] [ 9.80230353e-10 9.80230353e-10 -2.69450095e-09] [-9.80230353e-10 -9.80230353e-10 -2.69450095e-09] [-9.80230353e-10 9.80230353e-10 2.69450095e-09] [ 9.80230353e-10 -9.80230353e-10 2.69450095e-09] [-2.69450095e-09 9.80230353e-10 9.80230353e-10] [-2.69450095e-09 -9.80230353e-10 -9.80230353e-10] [ 2.69450095e-09 -9.80230353e-10 9.80230353e-10] [ 2.69450095e-09 9.80230353e-10 -9.80230353e-10] [ 9.80230353e-10 -2.69450095e-09 9.80230353e-10] [-9.80230353e-10 -2.69450095e-09 -9.80230353e-10] [ 9.80230353e-10 2.69450095e-09 -9.80230353e-10] [-9.80230353e-10 2.69450095e-09 9.80230353e-10] [ 9.80230353e-10 9.80230353e-10 2.69450095e-09] [-9.80230353e-10 -9.80230353e-10 2.69450095e-09] [ 9.80230353e-10 -9.80230353e-10 -2.69450095e-09] [-9.80230353e-10 9.80230353e-10 -2.69450095e-09] [ 9.80230353e-10 -2.69450095e-09 -9.80230353e-10] [-9.80230353e-10 -2.69450095e-09 9.80230353e-10] [-9.80230353e-10 2.69450095e-09 -9.80230353e-10] [ 9.80230353e-10 2.69450095e-09 9.80230353e-10] [-2.69450095e-09 9.80230353e-10 -9.80230353e-10] [-2.69450095e-09 -9.80230353e-10 9.80230353e-10] [ 2.69450095e-09 9.80230353e-10 9.80230353e-10] [ 2.69450095e-09 -9.80230353e-10 -9.80230353e-10] [ 9.80230353e-10 9.80230353e-10 2.69450095e-09] [ 9.80230353e-10 -9.80230353e-10 -2.69450095e-09] [-9.80230353e-10 9.80230353e-10 -2.69450095e-09] [ 2.69450095e-09 9.80230353e-10 9.80230353e-10] [-2.69450095e-09 9.80230353e-10 -9.80230353e-10] [-2.69450095e-09 -9.80230353e-10 9.80230353e-10] [ 9.80230353e-10 2.69450095e-09 9.80230353e-10] [-9.80230353e-10 -2.69450095e-09 9.80230353e-10] [ 9.80230353e-10 -2.69450095e-09 -9.80230353e-10] [-9.80230353e-10 -9.80230353e-10 -2.69450095e-09] [-9.80230353e-10 9.80230353e-10 2.69450095e-09] [ 9.80230353e-10 -9.80230353e-10 2.69450095e-09] [-9.80230353e-10 2.69450095e-09 9.80230353e-10] [ 9.80230353e-10 2.69450095e-09 -9.80230353e-10] [-9.80230353e-10 -2.69450095e-09 -9.80230353e-10] [ 2.69450095e-09 -9.80230353e-10 9.80230353e-10] [ 2.69450095e-09 9.80230353e-10 -9.80230353e-10] [-2.69450095e-09 -9.80230353e-10 -9.80230353e-10] [ 9.80230353e-10 9.80230353e-10 -2.69450095e-09] [-9.80230353e-10 -9.80230353e-10 -2.69450095e-09] [-9.80230353e-10 9.80230353e-10 2.69450095e-09] [-2.69450095e-09 9.80230353e-10 9.80230353e-10] [ 2.69450095e-09 -9.80230353e-10 9.80230353e-10] [ 2.69450095e-09 9.80230353e-10 -9.80230353e-10] [ 9.80230353e-10 -2.69450095e-09 9.80230353e-10] [-9.80230353e-10 -2.69450095e-09 -9.80230353e-10] [-9.80230353e-10 2.69450095e-09 9.80230353e-10] [ 9.80230353e-10 9.80230353e-10 2.69450095e-09] [-9.80230353e-10 -9.80230353e-10 2.69450095e-09] [ 9.80230353e-10 -9.80230353e-10 -2.69450095e-09] [ 9.80230353e-10 -2.69450095e-09 -9.80230353e-10] [-9.80230353e-10 2.69450095e-09 -9.80230353e-10] [ 9.80230353e-10 2.69450095e-09 9.80230353e-10] [-2.69450095e-09 9.80230353e-10 -9.80230353e-10] [-2.69450095e-09 -9.80230353e-10 9.80230353e-10] [ 2.69450095e-09 -9.80230353e-10 -9.80230353e-10] [ 9.80230353e-10 9.80230353e-10 2.69450095e-09] [ 9.80230353e-10 -9.80230353e-10 -2.69450095e-09] [-2.69450095e-09 9.80230353e-10 -9.80230353e-10] [-2.69450095e-09 -9.80230353e-10 9.80230353e-10] [ 9.80230353e-10 2.69450095e-09 9.80230353e-10] [ 9.80230353e-10 -2.69450095e-09 -9.80230353e-10] [-9.80230353e-10 -9.80230353e-10 -2.69450095e-09] [-9.80230353e-10 9.80230353e-10 2.69450095e-09] [-9.80230353e-10 2.69450095e-09 9.80230353e-10] [-9.80230353e-10 -2.69450095e-09 -9.80230353e-10] [ 2.69450095e-09 -9.80230353e-10 9.80230353e-10] [ 2.69450095e-09 9.80230353e-10 -9.80230353e-10] [ 9.80230353e-10 9.80230353e-10 -2.69450095e-09] [ 9.80230353e-10 -9.80230353e-10 2.69450095e-09] [-2.69450095e-09 9.80230353e-10 9.80230353e-10] [-2.69450095e-09 -9.80230353e-10 -9.80230353e-10] [ 9.80230353e-10 -2.69450095e-09 9.80230353e-10] [ 9.80230353e-10 2.69450095e-09 -9.80230353e-10] [-9.80230353e-10 -9.80230353e-10 2.69450095e-09] [-9.80230353e-10 9.80230353e-10 -2.69450095e-09] [-9.80230353e-10 -2.69450095e-09 9.80230353e-10] [-9.80230353e-10 2.69450095e-09 -9.80230353e-10] [ 2.69450095e-09 9.80230353e-10 9.80230353e-10] [ 2.69450095e-09 -9.80230353e-10 -9.80230353e-10] [-9.80230353e-10 9.80230353e-10 -2.69450095e-09] [ 2.69450095e-09 9.80230353e-10 9.80230353e-10] [-9.80230353e-10 -2.69450095e-09 9.80230353e-10] [ 9.80230353e-10 -9.80230353e-10 2.69450095e-09] [ 9.80230353e-10 2.69450095e-09 -9.80230353e-10] [-2.69450095e-09 -9.80230353e-10 -9.80230353e-10] [ 9.80230353e-10 9.80230353e-10 -2.69450095e-09] [-2.69450095e-09 9.80230353e-10 9.80230353e-10] [ 9.80230353e-10 -2.69450095e-09 9.80230353e-10] [-9.80230353e-10 -9.80230353e-10 2.69450095e-09] [-9.80230353e-10 2.69450095e-09 -9.80230353e-10] [ 2.69450095e-09 -9.80230353e-10 -9.80230353e-10]] stress = [ 8.43596062e-12 8.43596062e-12 8.43596062e-12 3.03676440e-27 1.17827190e-60 -6.90169106e-63] energy per atom = 0.401246948688818 =============================================== ==== 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 18:29:54 -586.921252 1.6550 BFGS: 1 18:29:55 -587.445964 1.6389 BFGS: 2 18:29:56 -588.552334 1.6003 BFGS: 3 18:29:56 -589.643299 1.5554 BFGS: 4 18:29:57 -590.706003 1.5047 BFGS: 5 18:29:57 -591.726276 1.4489 BFGS: 6 18:29:58 -592.689687 1.3891 BFGS: 7 18:29:58 -593.582728 1.3265 BFGS: 8 18:29:59 -594.393988 1.2625 BFGS: 9 18:29:59 -595.115159 1.1983 BFGS: 10 18:30:00 -595.741751 1.1355 BFGS: 11 18:30:00 -596.273395 1.0751 BFGS: 12 18:30:01 -596.713721 1.0182 BFGS: 13 18:30:02 -597.069851 0.9656 BFGS: 14 18:30:03 -597.351596 0.9178 BFGS: 15 18:30:03 -597.570507 0.8750 BFGS: 16 18:30:04 -597.738897 0.8374 BFGS: 17 18:30:04 -597.868936 0.8049 BFGS: 18 18:30:05 -597.971844 0.7771 BFGS: 19 18:30:05 -598.057214 0.7537 BFGS: 20 18:30:06 -598.132519 0.7340 BFGS: 21 18:30:06 -598.202968 0.7174 BFGS: 22 18:30:07 -598.271787 0.7032 BFGS: 23 18:30:07 -598.340747 0.6910 BFGS: 24 18:30:08 -598.410699 0.6801 BFGS: 25 18:30:09 -598.481968 0.6704 BFGS: 26 18:30:09 -598.554602 0.6615 BFGS: 27 18:30:10 -598.628514 0.6532 BFGS: 28 18:30:10 -598.703557 0.6454 BFGS: 29 18:30:11 -598.779564 0.6379 BFGS: 30 18:30:11 -598.856372 0.6308 BFGS: 31 18:30:12 -598.933826 0.6238 BFGS: 32 18:30:12 -599.011786 0.6171 BFGS: 33 18:30:13 -599.090128 0.6104 BFGS: 34 18:30:13 -599.168745 0.6039 BFGS: 35 18:30:13 -599.247543 0.5975 BFGS: 36 18:30:14 -599.326442 0.5911 BFGS: 37 18:30:14 -599.405376 0.5847 BFGS: 38 18:30:15 -599.484287 0.5784 BFGS: 39 18:30:15 -599.563130 0.5720 BFGS: 40 18:30:16 -599.641868 0.5657 BFGS: 41 18:30:16 -599.720471 0.5594 BFGS: 42 18:30:17 -599.798916 0.5530 BFGS: 43 18:30:17 -599.877186 0.5467 BFGS: 44 18:30:18 -599.955271 0.5403 BFGS: 45 18:30:18 -600.033162 0.5338 BFGS: 46 18:30:19 -600.110858 0.5274 BFGS: 47 18:30:19 -600.188359 0.5209 BFGS: 48 18:30:20 -600.265668 0.5144 BFGS: 49 18:30:21 -600.342793 0.5078 BFGS: 50 18:30:21 -600.419742 0.5012 BFGS: 51 18:30:21 -600.496528 0.4946 BFGS: 52 18:30:22 -600.573163 0.4879 BFGS: 53 18:30:22 -600.649664 0.4811 BFGS: 54 18:30:23 -600.726048 0.4744 BFGS: 55 18:30:24 -600.802334 0.4675 BFGS: 56 18:30:24 -600.878545 0.4607 BFGS: 57 18:30:25 -600.954702 0.4538 BFGS: 58 18:30:25 -601.030831 0.4468 BFGS: 59 18:30:26 -601.106957 0.4398 BFGS: 60 18:30:27 -601.183109 0.4328 BFGS: 61 18:30:28 -601.259316 0.4257 BFGS: 62 18:30:28 -601.335608 0.4186 BFGS: 63 18:30:29 -601.412017 0.4114 BFGS: 64 18:30:30 -601.488578 0.4042 BFGS: 65 18:30:30 -601.565324 0.3970 BFGS: 66 18:30:31 -601.642290 0.3897 BFGS: 67 18:30:32 -601.719512 0.3824 BFGS: 68 18:30:33 -601.797027 0.3751 BFGS: 69 18:30:34 -601.874869 0.3678 BFGS: 70 18:30:34 -601.953074 0.3605 BFGS: 71 18:30:35 -602.031675 0.3531 BFGS: 72 18:30:35 -602.110702 0.3458 BFGS: 73 18:30:36 -602.190183 0.3384 BFGS: 74 18:30:37 -602.270142 0.3311 BFGS: 75 18:30:37 -602.350596 0.3238 BFGS: 76 18:30:38 -602.431554 0.3164 BFGS: 77 18:30:39 -602.513019 0.3092 BFGS: 78 18:30:40 -602.594982 0.3019 BFGS: 79 18:30:40 -602.677420 0.2947 BFGS: 80 18:30:41 -602.760298 0.2876 BFGS: 81 18:30:42 -602.843564 0.2805 BFGS: 82 18:30:43 -602.927147 0.2761 BFGS: 83 18:30:43 -603.010955 0.2749 BFGS: 84 18:30:44 -603.094877 0.2734 BFGS: 85 18:30:45 -603.178778 0.2716 BFGS: 86 18:30:45 -603.262500 0.2695 BFGS: 87 18:30:46 -603.345862 0.2669 BFGS: 88 18:30:47 -603.428663 0.2640 BFGS: 89 18:30:47 -603.510683 0.2607 BFGS: 90 18:30:48 -603.591689 0.2569 BFGS: 91 18:30:49 -603.671437 0.2526 BFGS: 92 18:30:49 -603.749681 0.2479 BFGS: 93 18:30:50 -603.826176 0.2428 BFGS: 94 18:30:51 -603.900688 0.2372 BFGS: 95 18:30:51 -603.973000 0.2311 BFGS: 96 18:30:52 -604.042915 0.2247 BFGS: 97 18:30:52 -604.110262 0.2179 BFGS: 98 18:30:53 -604.174898 0.2108 BFGS: 99 18:30:54 -604.236711 0.2033 BFGS: 100 18:30:54 -604.295618 0.1956 BFGS: 101 18:30:55 -604.351567 0.1876 BFGS: 102 18:30:56 -604.404528 0.1795 BFGS: 103 18:30:56 -604.454498 0.1711 BFGS: 104 18:30:57 -604.501492 0.1627 BFGS: 105 18:30:58 -604.545540 0.1541 BFGS: 106 18:30:58 -604.586687 0.1455 BFGS: 107 18:30:59 -604.624984 0.1368 BFGS: 108 18:30:59 -604.660491 0.1281 BFGS: 109 18:31:00 -604.693271 0.1194 BFGS: 110 18:31:01 -604.723386 0.1107 BFGS: 111 18:31:01 -604.750902 0.1020 BFGS: 112 18:31:02 -604.775878 0.0933 BFGS: 113 18:31:02 -604.798374 0.0847 BFGS: 114 18:31:03 -604.818445 0.0761 BFGS: 115 18:31:03 -604.836139 0.0675 BFGS: 116 18:31:04 -604.851501 0.0590 BFGS: 117 18:31:05 -604.864570 0.0505 BFGS: 118 18:31:05 -604.875378 0.0421 BFGS: 119 18:31:06 -604.883949 0.0337 BFGS: 120 18:31:06 -604.890301 0.0253 BFGS: 121 18:31:07 -604.894444 0.0191 BFGS: 122 18:31:08 -604.896397 0.0129 BFGS: 123 18:31:08 -604.896843 0.0107 BFGS: 124 18:31:09 -604.898243 0.0088 BFGS: 125 18:31:09 -604.898723 0.0070 BFGS: 126 18:31:10 -604.898997 0.0076 BFGS: 127 18:31:11 -604.899178 0.0070 BFGS: 128 18:31:11 -604.899391 0.0043 BFGS: 129 18:31:12 -604.899504 0.0033 BFGS: 130 18:31:13 -604.899549 0.0028 BFGS: 131 18:31:13 -604.899577 0.0023 BFGS: 132 18:31:14 -604.899614 0.0015 BFGS: 133 18:31:14 -604.899644 0.0007 BFGS: 134 18:31:15 -604.899654 0.0003 BFGS: 135 18:31:16 -604.899655 0.0001 BFGS: 136 18:31:16 -604.899655 0.0000 BFGS: 137 18:31:17 -604.899655 0.0000 BFGS: 138 18:31:18 -604.899655 0.0000 BFGS: 139 18:31:18 -604.899655 0.0000 Minimization converged after 139 steps. Maximum force component: 1.7160096465131482e-09 eV/Angstrom Maximum stress component: 3.711622811077935e-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 = [[8.67190774e-33 0.00000000e+00 1.79618606e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.13086873e-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] [3.46946787e-01 3.46946787e-01 3.46946787e-01] [6.53053213e-01 1.53053213e-01 8.46946787e-01] [1.53053213e-01 8.46946787e-01 6.53053213e-01] [8.46946787e-01 6.53053213e-01 1.53053213e-01] [9.69467866e-02 5.96946787e-01 4.03053213e-01] [9.03053213e-01 9.03053213e-01 9.03053213e-01] [5.96946787e-01 4.03053213e-01 9.69467866e-02] [4.03053213e-01 9.69467866e-02 5.96946787e-01] [5.96946787e-01 9.69467866e-02 4.03053213e-01] [9.69467866e-02 4.03053213e-01 5.96946787e-01] [4.03053213e-01 5.96946787e-01 9.69467866e-02] [1.53053213e-01 6.53053213e-01 8.46946787e-01] [6.53053213e-01 8.46946787e-01 1.53053213e-01] [8.46946787e-01 1.53053213e-01 6.53053213e-01] [3.46946787e-01 8.46946787e-01 8.46946787e-01] [6.53053213e-01 6.53053213e-01 3.46946787e-01] [1.53053213e-01 3.46946787e-01 1.53053213e-01] [9.69467866e-02 9.69467866e-02 9.03053213e-01] [9.03053213e-01 4.03053213e-01 4.03053213e-01] [5.96946787e-01 9.03053213e-01 5.96946787e-01] [5.96946787e-01 5.96946787e-01 9.03053213e-01] [9.69467866e-02 9.03053213e-01 9.69467866e-02] [1.53053213e-01 1.53053213e-01 3.46946787e-01] [6.53053213e-01 3.46946787e-01 6.53053213e-01] [8.46946787e-01 3.46946787e-01 8.46946787e-01] [3.46946787e-01 6.53053213e-01 6.53053213e-01] [4.03053213e-01 9.03053213e-01 4.03053213e-01] [9.03053213e-01 9.69467866e-02 9.69467866e-02] [9.03053213e-01 5.96946787e-01 5.96946787e-01] [3.46946787e-01 1.53053213e-01 1.53053213e-01] [8.46946787e-01 8.46946787e-01 3.46946787e-01] [4.03053213e-01 4.03053213e-01 9.03053213e-01] [6.93342709e-01 6.93342709e-01 4.96850927e-01] [3.06657291e-01 8.06657291e-01 9.96850927e-01] [8.06657291e-01 1.93342709e-01 5.03149073e-01] [1.93342709e-01 3.06657291e-01 3.14907318e-03] [4.96850927e-01 6.93342709e-01 6.93342709e-01] [9.96850927e-01 3.06657291e-01 8.06657291e-01] [5.03149073e-01 8.06657291e-01 1.93342709e-01] [3.14907318e-03 1.93342709e-01 3.06657291e-01] [6.93342709e-01 4.96850927e-01 6.93342709e-01] [8.06657291e-01 9.96850927e-01 3.06657291e-01] [1.93342709e-01 5.03149073e-01 8.06657291e-01] [3.06657291e-01 3.14907318e-03 1.93342709e-01] [4.43342709e-01 9.43342709e-01 2.53149073e-01] [5.56657291e-01 5.56657291e-01 7.53149073e-01] [9.43342709e-01 5.66572914e-02 2.46850927e-01] [5.66572914e-02 4.43342709e-01 7.46850927e-01] [4.43342709e-01 7.46850927e-01 5.66572914e-02] [5.66572914e-02 2.46850927e-01 9.43342709e-01] [5.56657291e-01 7.53149073e-01 5.56657291e-01] [9.43342709e-01 2.53149073e-01 4.43342709e-01] [2.46850927e-01 9.43342709e-01 5.66572914e-02] [7.46850927e-01 5.66572914e-02 4.43342709e-01] [2.53149073e-01 4.43342709e-01 9.43342709e-01] [7.53149073e-01 5.56657291e-01 5.56657291e-01] [9.43342709e-01 4.43342709e-01 2.53149073e-01] [4.43342709e-01 5.66572914e-02 7.46850927e-01] [5.66572914e-02 9.43342709e-01 2.46850927e-01] [2.53149073e-01 9.43342709e-01 4.43342709e-01] [7.46850927e-01 4.43342709e-01 5.66572914e-02] [2.46850927e-01 5.66572914e-02 9.43342709e-01] [4.43342709e-01 2.53149073e-01 9.43342709e-01] [5.66572914e-02 7.46850927e-01 4.43342709e-01] [9.43342709e-01 2.46850927e-01 5.66572914e-02] [8.06657291e-01 3.06657291e-01 9.96850927e-01] [3.06657291e-01 1.93342709e-01 3.14907318e-03] [1.93342709e-01 8.06657291e-01 5.03149073e-01] [8.06657291e-01 5.03149073e-01 1.93342709e-01] [1.93342709e-01 3.14907318e-03 3.06657291e-01] [3.06657291e-01 9.96850927e-01 8.06657291e-01] [3.14907318e-03 3.06657291e-01 1.93342709e-01] [5.03149073e-01 1.93342709e-01 8.06657291e-01] [9.96850927e-01 8.06657291e-01 3.06657291e-01] [6.93342709e-01 1.93342709e-01 9.96850927e-01] [3.06657291e-01 3.06657291e-01 4.96850927e-01] [8.06657291e-01 6.93342709e-01 3.14907318e-03] [4.96850927e-01 1.93342709e-01 1.93342709e-01] [5.03149073e-01 3.06657291e-01 6.93342709e-01] [3.14907318e-03 6.93342709e-01 8.06657291e-01] [6.93342709e-01 9.96850927e-01 1.93342709e-01] [8.06657291e-01 4.96850927e-01 8.06657291e-01] [3.06657291e-01 5.03149073e-01 6.93342709e-01] [4.43342709e-01 4.43342709e-01 7.53149073e-01] [5.56657291e-01 5.66572914e-02 2.53149073e-01] [9.43342709e-01 5.56657291e-01 7.46850927e-01] [4.43342709e-01 2.46850927e-01 5.56657291e-01] [5.56657291e-01 2.53149073e-01 5.66572914e-02] [9.43342709e-01 7.53149073e-01 9.43342709e-01] [2.46850927e-01 4.43342709e-01 5.56657291e-01] [7.46850927e-01 5.56657291e-01 9.43342709e-01] [7.53149073e-01 5.66572914e-02 5.66572914e-02] [9.43342709e-01 9.43342709e-01 7.53149073e-01] [4.43342709e-01 5.56657291e-01 2.46850927e-01] [7.46850927e-01 9.43342709e-01 5.56657291e-01] [2.46850927e-01 5.56657291e-01 4.43342709e-01] [4.43342709e-01 7.53149073e-01 4.43342709e-01] [9.43342709e-01 7.46850927e-01 5.56657291e-01] [8.06657291e-01 8.06657291e-01 4.96850927e-01] [3.06657291e-01 6.93342709e-01 5.03149073e-01] [8.06657291e-01 3.14907318e-03 6.93342709e-01] [3.06657291e-01 4.96850927e-01 3.06657291e-01] [3.14907318e-03 8.06657291e-01 6.93342709e-01] [5.03149073e-01 6.93342709e-01 3.06657291e-01] [1.93342709e-01 6.93342709e-01 9.96850927e-01] [6.93342709e-01 3.06657291e-01 5.03149073e-01] [9.96850927e-01 6.93342709e-01 1.93342709e-01] [4.96850927e-01 3.06657291e-01 3.06657291e-01] [1.93342709e-01 4.96850927e-01 1.93342709e-01] [6.93342709e-01 5.03149073e-01 3.06657291e-01] [5.66572914e-02 5.56657291e-01 2.53149073e-01] [5.56657291e-01 4.43342709e-01 2.46850927e-01] [5.56657291e-01 2.46850927e-01 4.43342709e-01] [5.66572914e-02 7.53149073e-01 5.66572914e-02] [7.53149073e-01 4.43342709e-01 4.43342709e-01] [2.53149073e-01 5.56657291e-01 5.66572914e-02] [5.56657291e-01 9.43342709e-01 7.46850927e-01] [7.53149073e-01 9.43342709e-01 9.43342709e-01] [5.56657291e-01 7.46850927e-01 9.43342709e-01] [6.93342709e-01 8.06657291e-01 3.14907318e-03] [6.93342709e-01 3.14907318e-03 8.06657291e-01] [4.96850927e-01 8.06657291e-01 8.06657291e-01] [1.93342709e-01 1.93342709e-01 4.96850927e-01] [9.96850927e-01 1.93342709e-01 6.93342709e-01] [1.93342709e-01 9.96850927e-01 6.93342709e-01] [5.66572914e-02 5.66572914e-02 7.53149073e-01] [5.66572914e-02 2.53149073e-01 5.56657291e-01] [2.53149073e-01 5.66572914e-02 5.56657291e-01]] cellpar = Cell([[16.096976271851172, -1.3354602247988595e-32, -8.856155165576266e-33], [3.104861679365002e-34, 16.096976271851172, 1.1673746001150238e-17], [8.291484753918916e-33, 1.1673746001150135e-17, 16.096976271851172]]) forces = [[ 8.95286478e-65 1.15739488e-31 1.69475679e-31] [ 3.30684252e-31 1.26073371e-31 1.15739488e-31] [-3.30684252e-32 1.21939818e-31 -1.86009892e-31] [ 1.81876339e-31 -1.15739488e-31 9.92052756e-32] [-8.26710630e-32 -1.07472382e-31 -1.15739488e-31] [ 9.50717224e-32 -2.64547402e-31 1.65342126e-32] [-1.30206924e-31 1.81876339e-31 -3.30684252e-32] [ 3.47218464e-31 2.10811211e-31 -1.15739488e-31] [-7.72629062e-10 -7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 -7.72629062e-10 7.72629062e-10] [-7.72629062e-10 7.72629062e-10 7.72629062e-10] [-7.72629062e-10 -7.72629062e-10 7.72629062e-10] [ 7.72629062e-10 7.72629062e-10 7.72629062e-10] [-7.72629062e-10 7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 -7.72629062e-10 -7.72629062e-10] [-7.72629062e-10 -7.72629062e-10 7.72629062e-10] [-7.72629062e-10 7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 -7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 -7.72629062e-10 7.72629062e-10] [-7.72629062e-10 7.72629062e-10 7.72629062e-10] [-7.72629062e-10 -7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 -7.72629062e-10 7.72629062e-10] [-7.72629062e-10 -7.72629062e-10 7.72629062e-10] [ 7.72629062e-10 7.72629062e-10 7.72629062e-10] [-7.72629062e-10 7.72629062e-10 -7.72629062e-10] [-7.72629062e-10 -7.72629062e-10 7.72629062e-10] [-7.72629062e-10 7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 -7.72629062e-10 7.72629062e-10] [-7.72629062e-10 -7.72629062e-10 -7.72629062e-10] [-7.72629062e-10 7.72629062e-10 7.72629062e-10] [ 7.72629062e-10 7.72629062e-10 7.72629062e-10] [ 7.72629062e-10 -7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 -7.72629062e-10 -7.72629062e-10] [-7.72629062e-10 7.72629062e-10 7.72629062e-10] [-7.72629062e-10 -7.72629062e-10 -7.72629062e-10] [ 7.72629062e-10 7.72629062e-10 7.72629062e-10] [-1.71600965e-09 -1.71600965e-09 3.67720978e-10] [ 1.71600965e-09 1.71600965e-09 3.67720978e-10] [ 1.71600965e-09 -1.71600965e-09 -3.67720978e-10] [-1.71600965e-09 1.71600965e-09 -3.67720978e-10] [ 3.67720978e-10 -1.71600965e-09 -1.71600965e-09] [ 3.67720978e-10 1.71600965e-09 1.71600965e-09] [-3.67720978e-10 1.71600965e-09 -1.71600965e-09] [-3.67720978e-10 -1.71600965e-09 1.71600965e-09] [-1.71600965e-09 3.67720978e-10 -1.71600965e-09] [ 1.71600965e-09 3.67720978e-10 1.71600965e-09] [-1.71600965e-09 -3.67720978e-10 1.71600965e-09] [ 1.71600965e-09 -3.67720978e-10 -1.71600965e-09] [-1.71600965e-09 -1.71600965e-09 -3.67720978e-10] [ 1.71600965e-09 1.71600965e-09 -3.67720978e-10] [-1.71600965e-09 1.71600965e-09 3.67720978e-10] [ 1.71600965e-09 -1.71600965e-09 3.67720978e-10] [-1.71600965e-09 3.67720978e-10 1.71600965e-09] [ 1.71600965e-09 3.67720978e-10 -1.71600965e-09] [ 1.71600965e-09 -3.67720978e-10 1.71600965e-09] [-1.71600965e-09 -3.67720978e-10 -1.71600965e-09] [ 3.67720978e-10 -1.71600965e-09 1.71600965e-09] [ 3.67720978e-10 1.71600965e-09 -1.71600965e-09] [-3.67720978e-10 -1.71600965e-09 -1.71600965e-09] [-3.67720978e-10 1.71600965e-09 1.71600965e-09] [-1.71600965e-09 -1.71600965e-09 -3.67720978e-10] [-1.71600965e-09 1.71600965e-09 3.67720978e-10] [ 1.71600965e-09 -1.71600965e-09 3.67720978e-10] [-3.67720978e-10 -1.71600965e-09 -1.71600965e-09] [ 3.67720978e-10 -1.71600965e-09 1.71600965e-09] [ 3.67720978e-10 1.71600965e-09 -1.71600965e-09] [-1.71600965e-09 -3.67720978e-10 -1.71600965e-09] [ 1.71600965e-09 3.67720978e-10 -1.71600965e-09] [-1.71600965e-09 3.67720978e-10 1.71600965e-09] [ 1.71600965e-09 1.71600965e-09 3.67720978e-10] [ 1.71600965e-09 -1.71600965e-09 -3.67720978e-10] [-1.71600965e-09 1.71600965e-09 -3.67720978e-10] [ 1.71600965e-09 -3.67720978e-10 -1.71600965e-09] [-1.71600965e-09 -3.67720978e-10 1.71600965e-09] [ 1.71600965e-09 3.67720978e-10 1.71600965e-09] [-3.67720978e-10 1.71600965e-09 -1.71600965e-09] [-3.67720978e-10 -1.71600965e-09 1.71600965e-09] [ 3.67720978e-10 1.71600965e-09 1.71600965e-09] [-1.71600965e-09 -1.71600965e-09 3.67720978e-10] [ 1.71600965e-09 1.71600965e-09 3.67720978e-10] [ 1.71600965e-09 -1.71600965e-09 -3.67720978e-10] [ 3.67720978e-10 -1.71600965e-09 -1.71600965e-09] [-3.67720978e-10 1.71600965e-09 -1.71600965e-09] [-3.67720978e-10 -1.71600965e-09 1.71600965e-09] [-1.71600965e-09 3.67720978e-10 -1.71600965e-09] [ 1.71600965e-09 3.67720978e-10 1.71600965e-09] [ 1.71600965e-09 -3.67720978e-10 -1.71600965e-09] [-1.71600965e-09 -1.71600965e-09 -3.67720978e-10] [ 1.71600965e-09 1.71600965e-09 -3.67720978e-10] [-1.71600965e-09 1.71600965e-09 3.67720978e-10] [-1.71600965e-09 3.67720978e-10 1.71600965e-09] [ 1.71600965e-09 -3.67720978e-10 1.71600965e-09] [-1.71600965e-09 -3.67720978e-10 -1.71600965e-09] [ 3.67720978e-10 -1.71600965e-09 1.71600965e-09] [ 3.67720978e-10 1.71600965e-09 -1.71600965e-09] [-3.67720978e-10 1.71600965e-09 1.71600965e-09] [-1.71600965e-09 -1.71600965e-09 -3.67720978e-10] [-1.71600965e-09 1.71600965e-09 3.67720978e-10] [ 3.67720978e-10 -1.71600965e-09 1.71600965e-09] [ 3.67720978e-10 1.71600965e-09 -1.71600965e-09] [-1.71600965e-09 -3.67720978e-10 -1.71600965e-09] [-1.71600965e-09 3.67720978e-10 1.71600965e-09] [ 1.71600965e-09 1.71600965e-09 3.67720978e-10] [ 1.71600965e-09 -1.71600965e-09 -3.67720978e-10] [ 1.71600965e-09 -3.67720978e-10 -1.71600965e-09] [ 1.71600965e-09 3.67720978e-10 1.71600965e-09] [-3.67720978e-10 1.71600965e-09 -1.71600965e-09] [-3.67720978e-10 -1.71600965e-09 1.71600965e-09] [-1.71600965e-09 -1.71600965e-09 3.67720978e-10] [-1.71600965e-09 1.71600965e-09 -3.67720978e-10] [ 3.67720978e-10 -1.71600965e-09 -1.71600965e-09] [ 3.67720978e-10 1.71600965e-09 1.71600965e-09] [-1.71600965e-09 3.67720978e-10 -1.71600965e-09] [-1.71600965e-09 -3.67720978e-10 1.71600965e-09] [ 1.71600965e-09 1.71600965e-09 -3.67720978e-10] [ 1.71600965e-09 -1.71600965e-09 3.67720978e-10] [ 1.71600965e-09 3.67720978e-10 -1.71600965e-09] [ 1.71600965e-09 -3.67720978e-10 1.71600965e-09] [-3.67720978e-10 -1.71600965e-09 -1.71600965e-09] [-3.67720978e-10 1.71600965e-09 1.71600965e-09] [ 1.71600965e-09 -1.71600965e-09 3.67720978e-10] [-3.67720978e-10 -1.71600965e-09 -1.71600965e-09] [ 1.71600965e-09 3.67720978e-10 -1.71600965e-09] [-1.71600965e-09 1.71600965e-09 -3.67720978e-10] [-1.71600965e-09 -3.67720978e-10 1.71600965e-09] [ 3.67720978e-10 1.71600965e-09 1.71600965e-09] [-1.71600965e-09 -1.71600965e-09 3.67720978e-10] [ 3.67720978e-10 -1.71600965e-09 -1.71600965e-09] [-1.71600965e-09 3.67720978e-10 -1.71600965e-09] [ 1.71600965e-09 1.71600965e-09 -3.67720978e-10] [ 1.71600965e-09 -3.67720978e-10 1.71600965e-09] [-3.67720978e-10 1.71600965e-09 1.71600965e-09]] stress = [ 3.71162281e-11 3.71162281e-11 3.71162281e-11 2.38573225e-29 -3.17132384e-35 5.30480596e-52] energy per atom = 0.24470777007415231 =============================================== 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