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 12:47:32 23.478071 5.496800 BFGS: 1 12:47:32 21.695477 4.985297 BFGS: 2 12:47:32 20.032239 4.546322 BFGS: 3 12:47:32 18.498658 4.180194 BFGS: 4 12:47:33 17.098106 3.865633 BFGS: 5 12:47:33 15.823610 3.588264 BFGS: 6 12:47:33 14.663998 3.343398 BFGS: 7 12:47:33 13.608358 3.127005 BFGS: 8 12:47:33 12.646399 2.935390 BFGS: 9 12:47:33 11.768584 2.765191 BFGS: 10 12:47:33 10.966193 2.613373 BFGS: 11 12:47:33 10.231350 2.477202 BFGS: 12 12:47:33 9.557023 2.354208 BFGS: 13 12:47:33 8.936994 2.242139 BFGS: 14 12:47:33 8.365839 2.138894 BFGS: 15 12:47:33 7.838883 2.042457 BFGS: 16 12:47:33 7.352183 1.950802 BFGS: 17 12:47:33 6.902506 1.861795 BFGS: 18 12:47:33 6.487343 1.796927 BFGS: 19 12:47:33 6.104913 1.737333 BFGS: 20 12:47:33 5.754142 1.674072 BFGS: 21 12:47:33 5.434344 1.607200 BFGS: 22 12:47:34 5.143903 1.540881 BFGS: 23 12:47:34 4.878214 1.480491 BFGS: 24 12:47:34 4.633024 1.423124 BFGS: 25 12:47:34 4.404142 1.375302 BFGS: 26 12:47:34 4.186839 1.334564 BFGS: 27 12:47:34 3.979671 1.294282 BFGS: 28 12:47:34 3.782035 1.254126 BFGS: 29 12:47:34 3.593431 1.213983 BFGS: 30 12:47:34 3.413456 1.173736 BFGS: 31 12:47:34 3.241800 1.133263 BFGS: 32 12:47:34 3.078240 1.092439 BFGS: 33 12:47:34 2.922642 1.068149 BFGS: 34 12:47:34 2.774961 1.050618 BFGS: 35 12:47:34 2.635243 1.032631 BFGS: 36 12:47:34 2.503633 1.013960 BFGS: 37 12:47:34 2.380364 0.994343 BFGS: 38 12:47:35 2.265721 0.973528 BFGS: 39 12:47:35 2.159909 0.951447 BFGS: 40 12:47:35 2.062719 0.928692 BFGS: 41 12:47:35 1.972896 0.907312 BFGS: 42 12:47:35 1.887913 0.889124 BFGS: 43 12:47:35 1.806231 0.871177 BFGS: 44 12:47:35 1.727743 0.852299 BFGS: 45 12:47:35 1.652468 0.832331 BFGS: 46 12:47:35 1.580446 0.811128 BFGS: 47 12:47:35 1.511714 0.788550 BFGS: 48 12:47:35 1.446280 0.764475 BFGS: 49 12:47:35 1.384107 0.738829 BFGS: 50 12:47:35 1.325082 0.711621 BFGS: 51 12:47:35 1.268996 0.682996 BFGS: 52 12:47:35 1.215535 0.653294 BFGS: 53 12:47:35 1.164298 0.623092 BFGS: 54 12:47:35 1.114857 0.593216 BFGS: 55 12:47:36 1.066837 0.564698 BFGS: 56 12:47:36 1.019985 0.538652 BFGS: 57 12:47:36 0.974209 0.516020 BFGS: 58 12:47:36 0.929534 0.497165 BFGS: 59 12:47:36 0.886007 0.481588 BFGS: 60 12:47:36 0.843605 0.467995 BFGS: 61 12:47:36 0.802307 0.454766 BFGS: 62 12:47:36 0.762126 0.441259 BFGS: 63 12:47:36 0.723072 0.427429 BFGS: 64 12:47:36 0.685150 0.413271 BFGS: 65 12:47:36 0.648366 0.398790 BFGS: 66 12:47:36 0.612720 0.384008 BFGS: 67 12:47:36 0.578206 0.368962 BFGS: 68 12:47:36 0.544814 0.353892 BFGS: 69 12:47:36 0.512524 0.343945 BFGS: 70 12:47:36 0.481313 0.334727 BFGS: 71 12:47:36 0.451148 0.326336 BFGS: 72 12:47:36 0.421989 0.318817 BFGS: 73 12:47:37 0.393794 0.312149 BFGS: 74 12:47:37 0.366519 0.306238 BFGS: 75 12:47:37 0.340119 0.300931 BFGS: 76 12:47:37 0.314557 0.296041 BFGS: 77 12:47:37 0.289801 0.291388 BFGS: 78 12:47:37 0.265831 0.286835 BFGS: 79 12:47:37 0.242642 0.282304 BFGS: 80 12:47:37 0.220238 0.277750 BFGS: 81 12:47:37 0.198633 0.273117 BFGS: 82 12:47:37 0.177841 0.268307 BFGS: 83 12:47:37 0.157879 0.263174 BFGS: 84 12:47:37 0.138770 0.257526 BFGS: 85 12:47:37 0.120538 0.251113 BFGS: 86 12:47:37 0.103221 0.243622 BFGS: 87 12:47:37 0.086865 0.234670 BFGS: 88 12:47:37 0.071537 0.223800 BFGS: 89 12:47:37 0.057323 0.210496 BFGS: 90 12:47:38 0.044335 0.194193 BFGS: 91 12:47:38 0.032716 0.174323 BFGS: 92 12:47:38 0.022633 0.150413 BFGS: 93 12:47:38 0.014276 0.122274 BFGS: 94 12:47:38 0.007826 0.090399 BFGS: 95 12:47:38 0.003406 0.056719 BFGS: 96 12:47:38 0.000968 0.025822 BFGS: 97 12:47:38 0.000173 0.007844 BFGS: 98 12:47:38 0.000056 0.003391 BFGS: 99 12:47:38 0.000018 0.001411 BFGS: 100 12:47:38 0.000006 0.000624 BFGS: 101 12:47:38 0.000002 0.000278 BFGS: 102 12:47:38 0.000001 0.000126 BFGS: 103 12:47:38 0.000000 0.000058 BFGS: 104 12:47:38 0.000000 0.000027 BFGS: 105 12:47:38 0.000000 0.000012 BFGS: 106 12:47:39 0.000000 0.000006 BFGS: 107 12:47:39 0.000000 0.000003 BFGS: 108 12:47:39 0.000000 0.000001 BFGS: 109 12:47:39 0.000000 0.000001 BFGS: 110 12:47:39 0.000000 0.000000 BFGS: 111 12:47:39 0.000000 0.000000 BFGS: 112 12:47:39 0.000000 0.000000 BFGS: 113 12:47:39 0.000000 0.000000 BFGS: 114 12:47:39 0.000000 0.000000 BFGS: 115 12:47:39 0.000000 0.000000 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