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