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 15:19:11 -557.504225 1.636733 BFGS: 1 15:19:11 -558.208335 1.617776 BFGS: 2 15:19:12 -559.608073 1.577489 BFGS: 3 15:19:13 -560.891069 1.536294 BFGS: 4 15:19:14 -562.074618 1.493743 BFGS: 5 15:19:15 -563.175755 1.449566 BFGS: 6 15:19:17 -564.209503 1.403700 BFGS: 7 15:19:18 -565.188118 1.356285 BFGS: 8 15:19:20 -566.121123 1.307630 BFGS: 9 15:19:22 -567.015708 1.258173 BFGS: 10 15:19:22 -567.877209 1.208426 BFGS: 11 15:19:24 -568.709500 1.158926 BFGS: 12 15:19:25 -569.515258 1.110197 BFGS: 13 15:19:27 -570.296121 1.062721 BFGS: 14 15:19:29 -571.052764 1.016922 BFGS: 15 15:19:31 -571.784943 0.973159 BFGS: 16 15:19:33 -572.492278 0.933919 BFGS: 17 15:19:35 -573.182184 0.901973 BFGS: 18 15:19:38 -573.848121 0.871816 BFGS: 19 15:19:39 -574.487398 0.847371 BFGS: 20 15:19:41 -575.091650 0.827998 BFGS: 21 15:19:45 -575.653100 0.812779 BFGS: 22 15:19:48 -576.170905 0.799346 BFGS: 23 15:19:50 -576.641861 0.787706 BFGS: 24 15:19:52 -577.063303 0.777807 BFGS: 25 15:19:54 -577.433655 0.769538 BFGS: 26 15:19:56 -577.752952 0.762719 BFGS: 27 15:19:58 -578.023223 0.757106 BFGS: 28 15:19:59 -578.248670 0.752396 BFGS: 29 15:20:02 -578.435577 0.748241 BFGS: 30 15:20:03 -578.591875 0.744262 BFGS: 31 15:20:04 -578.726284 0.740089 BFGS: 32 15:20:05 -578.847075 0.735397 BFGS: 33 15:20:06 -578.960808 0.729964 BFGS: 34 15:20:08 -579.071684 0.723681 BFGS: 35 15:20:09 -579.181709 0.716541 BFGS: 36 15:20:11 -579.291350 0.708604 BFGS: 37 15:20:12 -579.400218 0.699961 BFGS: 38 15:20:14 -579.507584 0.690717 BFGS: 39 15:20:15 -579.612698 0.680971 BFGS: 40 15:20:17 -579.714950 0.670816 BFGS: 41 15:20:18 -579.813930 0.660332 BFGS: 42 15:20:19 -579.909421 0.649589 BFGS: 43 15:20:19 -580.001371 0.638645 BFGS: 44 15:20:21 -580.089845 0.627548 BFGS: 45 15:20:22 -580.174989 0.616340 BFGS: 46 15:20:23 -580.257003 0.605054 BFGS: 47 15:20:24 -580.336110 0.593718 BFGS: 48 15:20:26 -580.412547 0.582358 BFGS: 49 15:20:28 -580.486549 0.570992 BFGS: 50 15:20:29 -580.558346 0.559637 BFGS: 51 15:20:30 -580.628156 0.548306 BFGS: 52 15:20:31 -580.696182 0.537011 BFGS: 53 15:20:32 -580.762616 0.525760 BFGS: 54 15:20:33 -580.827630 0.514562 BFGS: 55 15:20:35 -580.891384 0.503421 BFGS: 56 15:20:37 -580.954021 0.492341 BFGS: 57 15:20:38 -581.015669 0.481328 BFGS: 58 15:20:39 -581.076444 0.470381 BFGS: 59 15:20:40 -581.136446 0.459504 BFGS: 60 15:20:41 -581.195766 0.448697 BFGS: 61 15:20:43 -581.254480 0.437960 BFGS: 62 15:20:44 -581.312656 0.427294 BFGS: 63 15:20:45 -581.370352 0.416699 BFGS: 64 15:20:46 -581.427616 0.406174 BFGS: 65 15:20:47 -581.484489 0.395719 BFGS: 66 15:20:49 -581.541003 0.385333 BFGS: 67 15:20:50 -581.597187 0.375016 BFGS: 68 15:20:54 -581.653059 0.364767 BFGS: 69 15:20:58 -581.708634 0.354586 BFGS: 70 15:21:01 -581.763924 0.344473 BFGS: 71 15:21:07 -581.818932 0.334427 BFGS: 72 15:21:13 -581.873660 0.324449 BFGS: 73 15:21:16 -581.928106 0.314538 BFGS: 74 15:21:19 -581.982263 0.304695 BFGS: 75 15:21:22 -582.036122 0.294921 BFGS: 76 15:21:27 -582.089670 0.285215 BFGS: 77 15:21:31 -582.142892 0.275579 BFGS: 78 15:21:35 -582.195771 0.266015 BFGS: 79 15:21:37 -582.248287 0.256522 BFGS: 80 15:21:40 -582.300417 0.247103 BFGS: 81 15:21:44 -582.352137 0.237760 BFGS: 82 15:21:47 -582.403421 0.228495 BFGS: 83 15:21:49 -582.454240 0.219309 BFGS: 84 15:21:54 -582.504565 0.210205 BFGS: 85 15:22:00 -582.554363 0.201186 BFGS: 86 15:22:03 -582.603602 0.192255 BFGS: 87 15:22:06 -582.652245 0.183414 BFGS: 88 15:22:08 -582.700258 0.174668 BFGS: 89 15:22:09 -582.747601 0.166019 BFGS: 90 15:22:11 -582.794234 0.157472 BFGS: 91 15:22:14 -582.840117 0.149031 BFGS: 92 15:22:15 -582.885207 0.141269 BFGS: 93 15:22:17 -582.929460 0.140309 BFGS: 94 15:22:18 -582.972831 0.139128 BFGS: 95 15:22:21 -583.015272 0.137724 BFGS: 96 15:22:22 -583.056735 0.136094 BFGS: 97 15:22:23 -583.097172 0.134233 BFGS: 98 15:22:24 -583.136530 0.132139 BFGS: 99 15:22:25 -583.174758 0.129807 BFGS: 100 15:22:27 -583.211802 0.127232 BFGS: 101 15:22:28 -583.247607 0.124412 BFGS: 102 15:22:29 -583.282116 0.121340 BFGS: 103 15:22:30 -583.315273 0.118010 BFGS: 104 15:22:31 -583.347017 0.114416 BFGS: 105 15:22:32 -583.377289 0.110551 BFGS: 106 15:22:33 -583.406026 0.106406 BFGS: 107 15:22:34 -583.433165 0.101971 BFGS: 108 15:22:34 -583.458641 0.097234 BFGS: 109 15:22:35 -583.482387 0.092181 BFGS: 110 15:22:36 -583.504333 0.086793 BFGS: 111 15:22:37 -583.524406 0.081048 BFGS: 112 15:22:38 -583.542530 0.074916 BFGS: 113 15:22:39 -583.558622 0.068357 BFGS: 114 15:22:39 -583.572594 0.061313 BFGS: 115 15:22:40 -583.584343 0.053699 BFGS: 116 15:22:41 -583.593750 0.045373 BFGS: 117 15:22:42 -583.600931 0.036090 BFGS: 118 15:22:44 -583.605822 0.026013 BFGS: 119 15:22:44 -583.608028 0.015001 BFGS: 120 15:22:45 -583.608423 0.012805 BFGS: 121 15:22:47 -583.609807 0.004670 BFGS: 122 15:22:47 -583.610100 0.004073 BFGS: 123 15:22:48 -583.610198 0.003570 BFGS: 124 15:22:49 -583.610244 0.002559 BFGS: 125 15:22:50 -583.610292 0.001117 BFGS: 126 15:22:53 -583.610311 0.000868 BFGS: 127 15:22:55 -583.610318 0.000829 BFGS: 128 15:22:57 -583.610323 0.000661 BFGS: 129 15:23:00 -583.610326 0.000321 BFGS: 130 15:23:02 -583.610327 0.000076 BFGS: 131 15:23:03 -583.610327 0.000009 BFGS: 132 15:23:06 -583.610327 0.000001 BFGS: 133 15:23:08 -583.610327 0.000000 BFGS: 134 15:23:10 -583.610327 0.000000 Minimization converged after 134 steps. Maximum force component: 3.3447339706921293e-09 eV/Angstrom Maximum stress component: 8.435976988100619e-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 3.47377774e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.79464210e-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] [8.69863407e-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, -6.54266634443438e-33, -1.2847298205871795e-33], [3.125201311806523e-32, 16.28282371786918, -1.2692960943741854e-18], [-4.031781240307143e-32, -1.2692960943741446e-18, 16.28282371786918]]) forces = [[-1.04531926e-32 1.20211715e-31 3.76314933e-32] [ 2.32060876e-31 3.76314933e-32 -2.15335767e-31] [-2.50876622e-32 -1.49933955e-50 1.92338744e-31] [ 3.34502163e-31 3.67952379e-31 1.92338744e-31] [-1.00350649e-31 1.67251081e-31 -1.67251081e-32] [ 2.55057899e-31 2.00701298e-31 3.34502163e-32] [-1.12894480e-31 1.71432359e-31 1.54707250e-31] [ 2.34151514e-31 -6.89910711e-31 -3.34502163e-32] [-3.34473397e-09 -3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 -3.34473397e-09 3.34473397e-09] [-3.34473397e-09 3.34473397e-09 3.34473397e-09] [-3.34473397e-09 -3.34473397e-09 3.34473397e-09] [ 3.34473397e-09 3.34473397e-09 3.34473397e-09] [-3.34473397e-09 3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 -3.34473397e-09 -3.34473397e-09] [-3.34473397e-09 -3.34473397e-09 3.34473397e-09] [-3.34473397e-09 3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 -3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 -3.34473397e-09 3.34473397e-09] [-3.34473397e-09 3.34473397e-09 3.34473397e-09] [-3.34473397e-09 -3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 -3.34473397e-09 3.34473397e-09] [-3.34473397e-09 -3.34473397e-09 3.34473397e-09] [ 3.34473397e-09 3.34473397e-09 3.34473397e-09] [-3.34473397e-09 3.34473397e-09 -3.34473397e-09] [-3.34473397e-09 -3.34473397e-09 3.34473397e-09] [-3.34473397e-09 3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 -3.34473397e-09 3.34473397e-09] [-3.34473397e-09 -3.34473397e-09 -3.34473397e-09] [-3.34473397e-09 3.34473397e-09 3.34473397e-09] [ 3.34473397e-09 3.34473397e-09 3.34473397e-09] [ 3.34473397e-09 -3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 -3.34473397e-09 -3.34473397e-09] [-3.34473397e-09 3.34473397e-09 3.34473397e-09] [-3.34473397e-09 -3.34473397e-09 -3.34473397e-09] [ 3.34473397e-09 3.34473397e-09 3.34473397e-09] [ 9.80228685e-10 9.80228685e-10 -2.69450247e-09] [-9.80228685e-10 -9.80228685e-10 -2.69450247e-09] [-9.80228685e-10 9.80228685e-10 2.69450247e-09] [ 9.80228685e-10 -9.80228685e-10 2.69450247e-09] [-2.69450247e-09 9.80228685e-10 9.80228685e-10] [-2.69450247e-09 -9.80228685e-10 -9.80228685e-10] [ 2.69450247e-09 -9.80228685e-10 9.80228685e-10] [ 2.69450247e-09 9.80228685e-10 -9.80228685e-10] [ 9.80228685e-10 -2.69450247e-09 9.80228685e-10] [-9.80228685e-10 -2.69450247e-09 -9.80228685e-10] [ 9.80228685e-10 2.69450247e-09 -9.80228685e-10] [-9.80228685e-10 2.69450247e-09 9.80228685e-10] [ 9.80228685e-10 9.80228685e-10 2.69450247e-09] [-9.80228685e-10 -9.80228685e-10 2.69450247e-09] [ 9.80228685e-10 -9.80228685e-10 -2.69450247e-09] [-9.80228685e-10 9.80228685e-10 -2.69450247e-09] [ 9.80228685e-10 -2.69450247e-09 -9.80228685e-10] [-9.80228685e-10 -2.69450247e-09 9.80228685e-10] [-9.80228685e-10 2.69450247e-09 -9.80228685e-10] [ 9.80228685e-10 2.69450247e-09 9.80228685e-10] [-2.69450247e-09 9.80228685e-10 -9.80228685e-10] [-2.69450247e-09 -9.80228685e-10 9.80228685e-10] [ 2.69450247e-09 9.80228685e-10 9.80228685e-10] [ 2.69450247e-09 -9.80228685e-10 -9.80228685e-10] [ 9.80228685e-10 9.80228685e-10 2.69450247e-09] [ 9.80228685e-10 -9.80228685e-10 -2.69450247e-09] [-9.80228685e-10 9.80228685e-10 -2.69450247e-09] [ 2.69450247e-09 9.80228685e-10 9.80228685e-10] [-2.69450247e-09 9.80228685e-10 -9.80228685e-10] [-2.69450247e-09 -9.80228685e-10 9.80228685e-10] [ 9.80228685e-10 2.69450247e-09 9.80228685e-10] [-9.80228685e-10 -2.69450247e-09 9.80228685e-10] [ 9.80228685e-10 -2.69450247e-09 -9.80228685e-10] [-9.80228685e-10 -9.80228685e-10 -2.69450247e-09] [-9.80228685e-10 9.80228685e-10 2.69450247e-09] [ 9.80228685e-10 -9.80228685e-10 2.69450247e-09] [-9.80228685e-10 2.69450247e-09 9.80228685e-10] [ 9.80228685e-10 2.69450247e-09 -9.80228685e-10] [-9.80228685e-10 -2.69450247e-09 -9.80228685e-10] [ 2.69450247e-09 -9.80228685e-10 9.80228685e-10] [ 2.69450247e-09 9.80228685e-10 -9.80228685e-10] [-2.69450247e-09 -9.80228685e-10 -9.80228685e-10] [ 9.80228685e-10 9.80228685e-10 -2.69450247e-09] [-9.80228685e-10 -9.80228685e-10 -2.69450247e-09] [-9.80228685e-10 9.80228685e-10 2.69450247e-09] [-2.69450247e-09 9.80228685e-10 9.80228685e-10] [ 2.69450247e-09 -9.80228685e-10 9.80228685e-10] [ 2.69450247e-09 9.80228685e-10 -9.80228685e-10] [ 9.80228685e-10 -2.69450247e-09 9.80228685e-10] [-9.80228685e-10 -2.69450247e-09 -9.80228685e-10] [-9.80228685e-10 2.69450247e-09 9.80228685e-10] [ 9.80228685e-10 9.80228685e-10 2.69450247e-09] [-9.80228685e-10 -9.80228685e-10 2.69450247e-09] [ 9.80228685e-10 -9.80228685e-10 -2.69450247e-09] [ 9.80228685e-10 -2.69450247e-09 -9.80228685e-10] [-9.80228685e-10 2.69450247e-09 -9.80228685e-10] [ 9.80228685e-10 2.69450247e-09 9.80228685e-10] [-2.69450247e-09 9.80228685e-10 -9.80228685e-10] [-2.69450247e-09 -9.80228685e-10 9.80228685e-10] [ 2.69450247e-09 -9.80228685e-10 -9.80228685e-10] [ 9.80228685e-10 9.80228685e-10 2.69450247e-09] [ 9.80228685e-10 -9.80228685e-10 -2.69450247e-09] [-2.69450247e-09 9.80228685e-10 -9.80228685e-10] [-2.69450247e-09 -9.80228685e-10 9.80228685e-10] [ 9.80228685e-10 2.69450247e-09 9.80228685e-10] [ 9.80228685e-10 -2.69450247e-09 -9.80228685e-10] [-9.80228685e-10 -9.80228685e-10 -2.69450247e-09] [-9.80228685e-10 9.80228685e-10 2.69450247e-09] [-9.80228685e-10 2.69450247e-09 9.80228685e-10] [-9.80228685e-10 -2.69450247e-09 -9.80228685e-10] [ 2.69450247e-09 -9.80228685e-10 9.80228685e-10] [ 2.69450247e-09 9.80228685e-10 -9.80228685e-10] [ 9.80228685e-10 9.80228685e-10 -2.69450247e-09] [ 9.80228685e-10 -9.80228685e-10 2.69450247e-09] [-2.69450247e-09 9.80228685e-10 9.80228685e-10] [-2.69450247e-09 -9.80228685e-10 -9.80228685e-10] [ 9.80228685e-10 -2.69450247e-09 9.80228685e-10] [ 9.80228685e-10 2.69450247e-09 -9.80228685e-10] [-9.80228685e-10 -9.80228685e-10 2.69450247e-09] [-9.80228685e-10 9.80228685e-10 -2.69450247e-09] [-9.80228685e-10 -2.69450247e-09 9.80228685e-10] [-9.80228685e-10 2.69450247e-09 -9.80228685e-10] [ 2.69450247e-09 9.80228685e-10 9.80228685e-10] [ 2.69450247e-09 -9.80228685e-10 -9.80228685e-10] [-9.80228685e-10 9.80228685e-10 -2.69450247e-09] [ 2.69450247e-09 9.80228685e-10 9.80228685e-10] [-9.80228685e-10 -2.69450247e-09 9.80228685e-10] [ 9.80228685e-10 -9.80228685e-10 2.69450247e-09] [ 9.80228685e-10 2.69450247e-09 -9.80228685e-10] [-2.69450247e-09 -9.80228685e-10 -9.80228685e-10] [ 9.80228685e-10 9.80228685e-10 -2.69450247e-09] [-2.69450247e-09 9.80228685e-10 9.80228685e-10] [ 9.80228685e-10 -2.69450247e-09 9.80228685e-10] [-9.80228685e-10 -9.80228685e-10 2.69450247e-09] [-9.80228685e-10 2.69450247e-09 -9.80228685e-10] [ 2.69450247e-09 -9.80228685e-10 -9.80228685e-10]] stress = [ 8.43597699e-12 8.43597699e-12 8.43597699e-12 -1.68870826e-27 -9.40737628e-60 -4.25851021e-60] energy per atom = 0.40124694868881633 =============================================== ==== 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 15:26:55 -586.921252 1.654983 BFGS: 1 15:26:56 -587.445964 1.638947 BFGS: 2 15:26:57 -588.552334 1.600330 BFGS: 3 15:26:57 -589.643299 1.555435 BFGS: 4 15:26:58 -590.706003 1.504718 BFGS: 5 15:26:58 -591.726276 1.448940 BFGS: 6 15:26:59 -592.689687 1.389129 BFGS: 7 15:27:00 -593.582728 1.326515 BFGS: 8 15:27:01 -594.393988 1.262454 BFGS: 9 15:27:02 -595.115159 1.198337 BFGS: 10 15:27:02 -595.741751 1.135498 BFGS: 11 15:27:03 -596.273395 1.075133 BFGS: 12 15:27:04 -596.713721 1.018246 BFGS: 13 15:27:05 -597.069851 0.965612 BFGS: 14 15:27:06 -597.351596 0.917763 BFGS: 15 15:27:06 -597.570507 0.875001 BFGS: 16 15:27:07 -597.738897 0.837411 BFGS: 17 15:27:08 -597.868936 0.804882 BFGS: 18 15:27:09 -597.971844 0.777125 BFGS: 19 15:27:10 -598.057214 0.753691 BFGS: 20 15:27:11 -598.132519 0.733995 BFGS: 21 15:27:12 -598.202968 0.717386 BFGS: 22 15:27:13 -598.271787 0.703227 BFGS: 23 15:27:14 -598.340747 0.690959 BFGS: 24 15:27:15 -598.410699 0.680129 BFGS: 25 15:27:16 -598.481968 0.670386 BFGS: 26 15:27:17 -598.554602 0.661467 BFGS: 27 15:27:18 -598.628514 0.653176 BFGS: 28 15:27:18 -598.703557 0.645366 BFGS: 29 15:27:19 -598.779564 0.637925 BFGS: 30 15:27:20 -598.856372 0.630771 BFGS: 31 15:27:20 -598.933826 0.623839 BFGS: 32 15:27:21 -599.011786 0.617078 BFGS: 33 15:27:23 -599.090128 0.610449 BFGS: 34 15:27:24 -599.168745 0.603921 BFGS: 35 15:27:25 -599.247543 0.597467 BFGS: 36 15:27:25 -599.326442 0.591067 BFGS: 37 15:27:26 -599.405376 0.584705 BFGS: 38 15:27:27 -599.484287 0.578365 BFGS: 39 15:27:28 -599.563130 0.572036 BFGS: 40 15:27:29 -599.641868 0.565709 BFGS: 41 15:27:30 -599.720471 0.559376 BFGS: 42 15:27:31 -599.798916 0.553028 BFGS: 43 15:27:32 -599.877186 0.546661 BFGS: 44 15:27:33 -599.955271 0.540270 BFGS: 45 15:27:33 -600.033162 0.533849 BFGS: 46 15:27:34 -600.110858 0.527397 BFGS: 47 15:27:35 -600.188359 0.520910 BFGS: 48 15:27:37 -600.265668 0.514385 BFGS: 49 15:27:37 -600.342793 0.507821 BFGS: 50 15:27:38 -600.419742 0.501216 BFGS: 51 15:27:39 -600.496528 0.494568 BFGS: 52 15:27:39 -600.573163 0.487877 BFGS: 53 15:27:40 -600.649664 0.481141 BFGS: 54 15:27:41 -600.726048 0.474362 BFGS: 55 15:27:42 -600.802334 0.467538 BFGS: 56 15:27:43 -600.878545 0.460669 BFGS: 57 15:27:43 -600.954702 0.453756 BFGS: 58 15:27:43 -601.030831 0.446799 BFGS: 59 15:27:44 -601.106957 0.439800 BFGS: 60 15:27:45 -601.183109 0.432758 BFGS: 61 15:27:46 -601.259316 0.425676 BFGS: 62 15:27:47 -601.335608 0.418556 BFGS: 63 15:27:48 -601.412017 0.411398 BFGS: 64 15:27:49 -601.488578 0.404205 BFGS: 65 15:27:50 -601.565324 0.396980 BFGS: 66 15:27:50 -601.642290 0.389725 BFGS: 67 15:27:51 -601.719512 0.382443 BFGS: 68 15:27:51 -601.797027 0.375139 BFGS: 69 15:27:52 -601.874869 0.367815 BFGS: 70 15:27:53 -601.953074 0.360477 BFGS: 71 15:27:53 -602.031675 0.353130 BFGS: 72 15:27:54 -602.110702 0.345778 BFGS: 73 15:27:55 -602.190183 0.338427 BFGS: 74 15:27:55 -602.270142 0.331084 BFGS: 75 15:27:56 -602.350596 0.323756 BFGS: 76 15:27:57 -602.431554 0.316450 BFGS: 77 15:27:58 -602.513019 0.309173 BFGS: 78 15:27:59 -602.594982 0.301933 BFGS: 79 15:27:59 -602.677420 0.294739 BFGS: 80 15:28:00 -602.760298 0.287598 BFGS: 81 15:28:00 -602.843564 0.280520 BFGS: 82 15:28:01 -602.927147 0.276113 BFGS: 83 15:28:02 -603.010955 0.274915 BFGS: 84 15:28:03 -603.094877 0.273427 BFGS: 85 15:28:03 -603.178778 0.271622 BFGS: 86 15:28:04 -603.262500 0.269468 BFGS: 87 15:28:05 -603.345862 0.266938 BFGS: 88 15:28:05 -603.428663 0.264006 BFGS: 89 15:28:06 -603.510683 0.260652 BFGS: 90 15:28:07 -603.591689 0.256857 BFGS: 91 15:28:08 -603.671437 0.252612 BFGS: 92 15:28:08 -603.749681 0.247912 BFGS: 93 15:28:09 -603.826176 0.242760 BFGS: 94 15:28:11 -603.900688 0.237165 BFGS: 95 15:28:12 -603.973000 0.231143 BFGS: 96 15:28:12 -604.042915 0.224718 BFGS: 97 15:28:13 -604.110262 0.217916 BFGS: 98 15:28:14 -604.174898 0.210771 BFGS: 99 15:28:15 -604.236711 0.203317 BFGS: 100 15:28:15 -604.295618 0.195591 BFGS: 101 15:28:16 -604.351567 0.187629 BFGS: 102 15:28:17 -604.404528 0.179468 BFGS: 103 15:28:18 -604.454498 0.171143 BFGS: 104 15:28:18 -604.501492 0.162687 BFGS: 105 15:28:19 -604.545540 0.154130 BFGS: 106 15:28:20 -604.586687 0.145499 BFGS: 107 15:28:21 -604.624984 0.136819 BFGS: 108 15:28:22 -604.660491 0.128110 BFGS: 109 15:28:22 -604.693271 0.119390 BFGS: 110 15:28:23 -604.723386 0.110675 BFGS: 111 15:28:23 -604.750902 0.101976 BFGS: 112 15:28:24 -604.775878 0.093303 BFGS: 113 15:28:25 -604.798374 0.084664 BFGS: 114 15:28:25 -604.818445 0.076063 BFGS: 115 15:28:26 -604.836139 0.067504 BFGS: 116 15:28:27 -604.851501 0.058987 BFGS: 117 15:28:27 -604.864570 0.050511 BFGS: 118 15:28:28 -604.875378 0.042070 BFGS: 119 15:28:29 -604.883949 0.033657 BFGS: 120 15:28:30 -604.890301 0.025254 BFGS: 121 15:28:31 -604.894444 0.019108 BFGS: 122 15:28:32 -604.896397 0.012891 BFGS: 123 15:28:32 -604.896843 0.010702 BFGS: 124 15:28:33 -604.898243 0.008811 BFGS: 125 15:28:34 -604.898723 0.007050 BFGS: 126 15:28:35 -604.898997 0.007646 BFGS: 127 15:28:36 -604.899178 0.006978 BFGS: 128 15:28:36 -604.899391 0.004336 BFGS: 129 15:28:37 -604.899504 0.003283 BFGS: 130 15:28:38 -604.899549 0.002777 BFGS: 131 15:28:39 -604.899577 0.002328 BFGS: 132 15:28:40 -604.899614 0.001485 BFGS: 133 15:28:40 -604.899644 0.000747 BFGS: 134 15:28:41 -604.899654 0.000312 BFGS: 135 15:28:42 -604.899655 0.000071 BFGS: 136 15:28:43 -604.899655 0.000005 BFGS: 137 15:28:44 -604.899655 0.000000 BFGS: 138 15:28:45 -604.899655 0.000000 BFGS: 139 15:28:45 -604.899655 0.000000 Minimization converged after 139 steps. Maximum force component: 1.7160078714562204e-09 eV/Angstrom Maximum stress component: 3.711617657810599e-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 1.52464477e-32 1.27149745e-32] [5.40669474e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.70375119e-32] [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, 7.91035712223589e-32, 4.9271908235172e-32], [-2.1353443418414938e-32, 16.096976271851172, 2.790422058186085e-17], [6.535086699098505e-32, 2.7904220581860826e-17, 16.096976271851172]]) forces = [[ 9.50717224e-32 -1.03752184e-30 -5.82830994e-31] [-4.00954655e-31 -7.64707333e-31 1.90143445e-31] [-2.89348720e-32 9.92052756e-31 -5.99365207e-31] [-5.91098100e-31 -2.72814508e-31 3.10016486e-31] [ 2.14944764e-31 -5.29094803e-31 -1.32273701e-31] [ 1.32273701e-31 1.12432646e-30 1.81876339e-31] [ 6.61368504e-32 -3.30684252e-31 -1.32273701e-31] [-1.65342126e-32 -1.32273701e-31 3.47218464e-31] [-7.72628530e-10 -7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 -7.72628530e-10 7.72628530e-10] [-7.72628530e-10 7.72628530e-10 7.72628530e-10] [-7.72628530e-10 -7.72628530e-10 7.72628530e-10] [ 7.72628530e-10 7.72628530e-10 7.72628530e-10] [-7.72628530e-10 7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 -7.72628530e-10 -7.72628530e-10] [-7.72628530e-10 -7.72628530e-10 7.72628530e-10] [-7.72628530e-10 7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 -7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 -7.72628530e-10 7.72628530e-10] [-7.72628530e-10 7.72628530e-10 7.72628530e-10] [-7.72628530e-10 -7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 -7.72628530e-10 7.72628530e-10] [-7.72628530e-10 -7.72628530e-10 7.72628530e-10] [ 7.72628530e-10 7.72628530e-10 7.72628530e-10] [-7.72628530e-10 7.72628530e-10 -7.72628530e-10] [-7.72628530e-10 -7.72628530e-10 7.72628530e-10] [-7.72628530e-10 7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 -7.72628530e-10 7.72628530e-10] [-7.72628530e-10 -7.72628530e-10 -7.72628530e-10] [-7.72628530e-10 7.72628530e-10 7.72628530e-10] [ 7.72628530e-10 7.72628530e-10 7.72628530e-10] [ 7.72628530e-10 -7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 -7.72628530e-10 -7.72628530e-10] [-7.72628530e-10 7.72628530e-10 7.72628530e-10] [-7.72628530e-10 -7.72628530e-10 -7.72628530e-10] [ 7.72628530e-10 7.72628530e-10 7.72628530e-10] [-1.71600787e-09 -1.71600787e-09 3.67721995e-10] [ 1.71600787e-09 1.71600787e-09 3.67721995e-10] [ 1.71600787e-09 -1.71600787e-09 -3.67721995e-10] [-1.71600787e-09 1.71600787e-09 -3.67721995e-10] [ 3.67721995e-10 -1.71600787e-09 -1.71600787e-09] [ 3.67721995e-10 1.71600787e-09 1.71600787e-09] [-3.67721995e-10 1.71600787e-09 -1.71600787e-09] [-3.67721995e-10 -1.71600787e-09 1.71600787e-09] [-1.71600787e-09 3.67721995e-10 -1.71600787e-09] [ 1.71600787e-09 3.67721995e-10 1.71600787e-09] [-1.71600787e-09 -3.67721995e-10 1.71600787e-09] [ 1.71600787e-09 -3.67721995e-10 -1.71600787e-09] [-1.71600787e-09 -1.71600787e-09 -3.67721995e-10] [ 1.71600787e-09 1.71600787e-09 -3.67721995e-10] [-1.71600787e-09 1.71600787e-09 3.67721995e-10] [ 1.71600787e-09 -1.71600787e-09 3.67721995e-10] [-1.71600787e-09 3.67721995e-10 1.71600787e-09] [ 1.71600787e-09 3.67721995e-10 -1.71600787e-09] [ 1.71600787e-09 -3.67721995e-10 1.71600787e-09] [-1.71600787e-09 -3.67721995e-10 -1.71600787e-09] [ 3.67721995e-10 -1.71600787e-09 1.71600787e-09] [ 3.67721995e-10 1.71600787e-09 -1.71600787e-09] [-3.67721995e-10 -1.71600787e-09 -1.71600787e-09] [-3.67721995e-10 1.71600787e-09 1.71600787e-09] [-1.71600787e-09 -1.71600787e-09 -3.67721995e-10] [-1.71600787e-09 1.71600787e-09 3.67721995e-10] [ 1.71600787e-09 -1.71600787e-09 3.67721995e-10] [-3.67721995e-10 -1.71600787e-09 -1.71600787e-09] [ 3.67721995e-10 -1.71600787e-09 1.71600787e-09] [ 3.67721995e-10 1.71600787e-09 -1.71600787e-09] [-1.71600787e-09 -3.67721995e-10 -1.71600787e-09] [ 1.71600787e-09 3.67721995e-10 -1.71600787e-09] [-1.71600787e-09 3.67721995e-10 1.71600787e-09] [ 1.71600787e-09 1.71600787e-09 3.67721995e-10] [ 1.71600787e-09 -1.71600787e-09 -3.67721995e-10] [-1.71600787e-09 1.71600787e-09 -3.67721995e-10] [ 1.71600787e-09 -3.67721995e-10 -1.71600787e-09] [-1.71600787e-09 -3.67721995e-10 1.71600787e-09] [ 1.71600787e-09 3.67721995e-10 1.71600787e-09] [-3.67721995e-10 1.71600787e-09 -1.71600787e-09] [-3.67721995e-10 -1.71600787e-09 1.71600787e-09] [ 3.67721995e-10 1.71600787e-09 1.71600787e-09] [-1.71600787e-09 -1.71600787e-09 3.67721995e-10] [ 1.71600787e-09 1.71600787e-09 3.67721995e-10] [ 1.71600787e-09 -1.71600787e-09 -3.67721995e-10] [ 3.67721995e-10 -1.71600787e-09 -1.71600787e-09] [-3.67721995e-10 1.71600787e-09 -1.71600787e-09] [-3.67721995e-10 -1.71600787e-09 1.71600787e-09] [-1.71600787e-09 3.67721995e-10 -1.71600787e-09] [ 1.71600787e-09 3.67721995e-10 1.71600787e-09] [ 1.71600787e-09 -3.67721995e-10 -1.71600787e-09] [-1.71600787e-09 -1.71600787e-09 -3.67721995e-10] [ 1.71600787e-09 1.71600787e-09 -3.67721995e-10] [-1.71600787e-09 1.71600787e-09 3.67721995e-10] [-1.71600787e-09 3.67721995e-10 1.71600787e-09] [ 1.71600787e-09 -3.67721995e-10 1.71600787e-09] [-1.71600787e-09 -3.67721995e-10 -1.71600787e-09] [ 3.67721995e-10 -1.71600787e-09 1.71600787e-09] [ 3.67721995e-10 1.71600787e-09 -1.71600787e-09] [-3.67721995e-10 1.71600787e-09 1.71600787e-09] [-1.71600787e-09 -1.71600787e-09 -3.67721995e-10] [-1.71600787e-09 1.71600787e-09 3.67721995e-10] [ 3.67721995e-10 -1.71600787e-09 1.71600787e-09] [ 3.67721995e-10 1.71600787e-09 -1.71600787e-09] [-1.71600787e-09 -3.67721995e-10 -1.71600787e-09] [-1.71600787e-09 3.67721995e-10 1.71600787e-09] [ 1.71600787e-09 1.71600787e-09 3.67721995e-10] [ 1.71600787e-09 -1.71600787e-09 -3.67721995e-10] [ 1.71600787e-09 -3.67721995e-10 -1.71600787e-09] [ 1.71600787e-09 3.67721995e-10 1.71600787e-09] [-3.67721995e-10 1.71600787e-09 -1.71600787e-09] [-3.67721995e-10 -1.71600787e-09 1.71600787e-09] [-1.71600787e-09 -1.71600787e-09 3.67721995e-10] [-1.71600787e-09 1.71600787e-09 -3.67721995e-10] [ 3.67721995e-10 -1.71600787e-09 -1.71600787e-09] [ 3.67721995e-10 1.71600787e-09 1.71600787e-09] [-1.71600787e-09 3.67721995e-10 -1.71600787e-09] [-1.71600787e-09 -3.67721995e-10 1.71600787e-09] [ 1.71600787e-09 1.71600787e-09 -3.67721995e-10] [ 1.71600787e-09 -1.71600787e-09 3.67721995e-10] [ 1.71600787e-09 3.67721995e-10 -1.71600787e-09] [ 1.71600787e-09 -3.67721995e-10 1.71600787e-09] [-3.67721995e-10 -1.71600787e-09 -1.71600787e-09] [-3.67721995e-10 1.71600787e-09 1.71600787e-09] [ 1.71600787e-09 -1.71600787e-09 3.67721995e-10] [-3.67721995e-10 -1.71600787e-09 -1.71600787e-09] [ 1.71600787e-09 3.67721995e-10 -1.71600787e-09] [-1.71600787e-09 1.71600787e-09 -3.67721995e-10] [-1.71600787e-09 -3.67721995e-10 1.71600787e-09] [ 3.67721995e-10 1.71600787e-09 1.71600787e-09] [-1.71600787e-09 -1.71600787e-09 3.67721995e-10] [ 3.67721995e-10 -1.71600787e-09 -1.71600787e-09] [-1.71600787e-09 3.67721995e-10 -1.71600787e-09] [ 1.71600787e-09 1.71600787e-09 -3.67721995e-10] [ 1.71600787e-09 -3.67721995e-10 1.71600787e-09] [-3.67721995e-10 1.71600787e-09 1.71600787e-09]] stress = [ 3.71161766e-11 3.71161766e-11 3.71161766e-11 -9.27310314e-27 -6.34264769e-35 1.99941780e-50] energy per atom = 0.24470777007415484 =============================================== 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