element(s): ['S'] AFLOW prototype label: A_hP9_154_ac Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7424', '0.50395772', '0.90352165', '0.68512983', '0.43745927', '0.77166469'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S'] representative atom coordinates = [[0.09647835 0. 0.66666667] [0.24767056 0.68512983 0.10499802]] spacegroup = 154 cell = [[8.7424, 0, 0], [-4.3712, 7.5711404900451, 0], [0, 0, 4.4058]] ========================================= Step Time Energy fmax BFGS: 0 15:44:04 23.478071 5.4968 BFGS: 1 15:44:04 21.695477 4.9853 BFGS: 2 15:44:04 20.032239 4.5463 BFGS: 3 15:44:04 18.498658 4.1802 BFGS: 4 15:44:04 17.098106 3.8656 BFGS: 5 15:44:04 15.823610 3.5883 BFGS: 6 15:44:05 14.663998 3.3434 BFGS: 7 15:44:05 13.608358 3.1270 BFGS: 8 15:44:05 12.646399 2.9354 BFGS: 9 15:44:05 11.768584 2.7652 BFGS: 10 15:44:05 10.966193 2.6134 BFGS: 11 15:44:05 10.231350 2.4772 BFGS: 12 15:44:05 9.557023 2.3542 BFGS: 13 15:44:05 8.936994 2.2421 BFGS: 14 15:44:05 8.365839 2.1389 BFGS: 15 15:44:05 7.838883 2.0425 BFGS: 16 15:44:05 7.352183 1.9508 BFGS: 17 15:44:05 6.902506 1.8618 BFGS: 18 15:44:05 6.487343 1.7969 BFGS: 19 15:44:05 6.104913 1.7373 BFGS: 20 15:44:05 5.754142 1.6741 BFGS: 21 15:44:05 5.434344 1.6072 BFGS: 22 15:44:05 5.143903 1.5409 BFGS: 23 15:44:05 4.878214 1.4805 BFGS: 24 15:44:05 4.633024 1.4231 BFGS: 25 15:44:05 4.404142 1.3753 BFGS: 26 15:44:05 4.186839 1.3346 BFGS: 27 15:44:05 3.979671 1.2943 BFGS: 28 15:44:05 3.782035 1.2541 BFGS: 29 15:44:05 3.593431 1.2140 BFGS: 30 15:44:05 3.413456 1.1737 BFGS: 31 15:44:05 3.241800 1.1333 BFGS: 32 15:44:05 3.078240 1.0924 BFGS: 33 15:44:05 2.922642 1.0681 BFGS: 34 15:44:05 2.774961 1.0506 BFGS: 35 15:44:05 2.635243 1.0326 BFGS: 36 15:44:05 2.503633 1.0140 BFGS: 37 15:44:05 2.380364 0.9943 BFGS: 38 15:44:05 2.265721 0.9735 BFGS: 39 15:44:05 2.159909 0.9514 BFGS: 40 15:44:05 2.062719 0.9287 BFGS: 41 15:44:05 1.972896 0.9073 BFGS: 42 15:44:05 1.887913 0.8891 BFGS: 43 15:44:05 1.806231 0.8712 BFGS: 44 15:44:05 1.727743 0.8523 BFGS: 45 15:44:05 1.652468 0.8323 BFGS: 46 15:44:05 1.580446 0.8111 BFGS: 47 15:44:05 1.511714 0.7885 BFGS: 48 15:44:05 1.446280 0.7645 BFGS: 49 15:44:05 1.384107 0.7388 BFGS: 50 15:44:05 1.325082 0.7116 BFGS: 51 15:44:05 1.268996 0.6830 BFGS: 52 15:44:05 1.215535 0.6533 BFGS: 53 15:44:05 1.164298 0.6231 BFGS: 54 15:44:05 1.114857 0.5932 BFGS: 55 15:44:05 1.066837 0.5647 BFGS: 56 15:44:05 1.019985 0.5387 BFGS: 57 15:44:05 0.974209 0.5160 BFGS: 58 15:44:05 0.929534 0.4972 BFGS: 59 15:44:05 0.886007 0.4816 BFGS: 60 15:44:05 0.843605 0.4680 BFGS: 61 15:44:05 0.802307 0.4548 BFGS: 62 15:44:05 0.762126 0.4413 BFGS: 63 15:44:05 0.723072 0.4274 BFGS: 64 15:44:05 0.685150 0.4133 BFGS: 65 15:44:05 0.648366 0.3988 BFGS: 66 15:44:05 0.612720 0.3840 BFGS: 67 15:44:05 0.578206 0.3690 BFGS: 68 15:44:05 0.544814 0.3539 BFGS: 69 15:44:05 0.512524 0.3439 BFGS: 70 15:44:05 0.481313 0.3347 BFGS: 71 15:44:05 0.451148 0.3263 BFGS: 72 15:44:05 0.421989 0.3188 BFGS: 73 15:44:05 0.393794 0.3121 BFGS: 74 15:44:05 0.366519 0.3062 BFGS: 75 15:44:05 0.340119 0.3009 BFGS: 76 15:44:05 0.314557 0.2960 BFGS: 77 15:44:05 0.289801 0.2914 BFGS: 78 15:44:05 0.265831 0.2868 BFGS: 79 15:44:05 0.242642 0.2823 BFGS: 80 15:44:05 0.220238 0.2778 BFGS: 81 15:44:05 0.198633 0.2731 BFGS: 82 15:44:05 0.177841 0.2683 BFGS: 83 15:44:05 0.157879 0.2632 BFGS: 84 15:44:05 0.138770 0.2575 BFGS: 85 15:44:05 0.120538 0.2511 BFGS: 86 15:44:05 0.103221 0.2436 BFGS: 87 15:44:05 0.086865 0.2347 BFGS: 88 15:44:05 0.071537 0.2238 BFGS: 89 15:44:05 0.057323 0.2105 BFGS: 90 15:44:05 0.044335 0.1942 BFGS: 91 15:44:05 0.032716 0.1743 BFGS: 92 15:44:05 0.022633 0.1504 BFGS: 93 15:44:05 0.014276 0.1223 BFGS: 94 15:44:05 0.007826 0.0904 BFGS: 95 15:44:05 0.003406 0.0567 BFGS: 96 15:44:05 0.000968 0.0258 BFGS: 97 15:44:05 0.000173 0.0078 BFGS: 98 15:44:05 0.000056 0.0034 BFGS: 99 15:44:05 0.000018 0.0014 BFGS: 100 15:44:05 0.000006 0.0006 BFGS: 101 15:44:05 0.000002 0.0003 BFGS: 102 15:44:05 0.000001 0.0001 BFGS: 103 15:44:05 0.000000 0.0001 BFGS: 104 15:44:05 0.000000 0.0000 BFGS: 105 15:44:05 0.000000 0.0000 BFGS: 106 15:44:05 0.000000 0.0000 BFGS: 107 15:44:05 0.000000 0.0000 BFGS: 108 15:44:05 0.000000 0.0000 BFGS: 109 15:44:05 0.000000 0.0000 BFGS: 110 15:44:05 0.000000 0.0000 BFGS: 111 15:44:05 0.000000 0.0000 BFGS: 112 15:44:05 0.000000 0.0000 BFGS: 113 15:44:05 0.000000 0.0000 BFGS: 114 15:44:05 0.000000 0.0000 BFGS: 115 15:44:05 0.000000 0.0000 Minimization converged after 115 steps. Maximum force component: 3.5326494069028036e-09 eV/Angstrom Maximum stress component: 3.6698440677856835e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[2.98372342e-01 0.00000000e+00 6.66666670e-01] [1.00000000e+00 2.98372342e-01 3.33333337e-01] [7.01627658e-01 7.01627658e-01 3.33333343e-09] [1.38471864e-01 6.85991735e-01 9.08295568e-02] [3.14008265e-01 4.52480129e-01 7.57496223e-01] [5.47519871e-01 8.61528136e-01 4.24162890e-01] [6.85991735e-01 1.38471864e-01 9.09170450e-01] [4.52480129e-01 3.14008265e-01 2.42503783e-01] [8.61528136e-01 5.47519871e-01 5.75837117e-01]] cellpar = Cell([[12.717332913454491, -9.12168418345898e-17, 9.848353077066544e-38], [-6.358666456727246, 11.01353337143556, -2.6277802661597083e-37], [4.987545995793166e-38, 1.1977525168876115e-36, 6.819836270875962]]) forces = [[ 1.69571824e-18 -1.21627753e-35 1.27421681e-44] [-8.47859122e-19 1.46853508e-18 2.54843362e-44] [-8.47859122e-19 -1.46853508e-18 2.54843362e-44] [ 2.82115488e-09 1.62879445e-09 -3.53264941e-09] [-2.82115481e-09 1.62879457e-09 -3.53264941e-09] [-6.85167710e-17 -3.25758901e-09 -3.53264941e-09] [-6.85167709e-17 3.25758901e-09 3.53264941e-09] [ 2.82115488e-09 -1.62879445e-09 3.53264941e-09] [-2.82115481e-09 -1.62879457e-09 3.53264941e-09]] stress = [-1.56030366e-11 -1.56030366e-11 -3.66984407e-11 -1.28392138e-48 -7.49255657e-49 2.01556911e-27] energy per atom = 1.4905782624381167e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0