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 14:52:00 23.478071 5.496800 BFGS: 1 14:52:00 21.695477 4.985297 BFGS: 2 14:52:00 20.032239 4.546322 BFGS: 3 14:52:00 18.498658 4.180194 BFGS: 4 14:52:00 17.098106 3.865633 BFGS: 5 14:52:00 15.823610 3.588264 BFGS: 6 14:52:00 14.663998 3.343398 BFGS: 7 14:52:00 13.608358 3.127005 BFGS: 8 14:52:00 12.646399 2.935390 BFGS: 9 14:52:00 11.768584 2.765191 BFGS: 10 14:52:00 10.966193 2.613373 BFGS: 11 14:52:00 10.231350 2.477202 BFGS: 12 14:52:00 9.557023 2.354208 BFGS: 13 14:52:00 8.936994 2.242139 BFGS: 14 14:52:00 8.365839 2.138894 BFGS: 15 14:52:00 7.838883 2.042457 BFGS: 16 14:52:00 7.352183 1.950802 BFGS: 17 14:52:00 6.902506 1.861795 BFGS: 18 14:52:00 6.487343 1.796927 BFGS: 19 14:52:00 6.104913 1.737333 BFGS: 20 14:52:00 5.754142 1.674072 BFGS: 21 14:52:00 5.434344 1.607200 BFGS: 22 14:52:00 5.143903 1.540881 BFGS: 23 14:52:00 4.878214 1.480491 BFGS: 24 14:52:00 4.633024 1.423124 BFGS: 25 14:52:00 4.404142 1.375302 BFGS: 26 14:52:00 4.186839 1.334564 BFGS: 27 14:52:00 3.979671 1.294282 BFGS: 28 14:52:00 3.782035 1.254126 BFGS: 29 14:52:00 3.593431 1.213983 BFGS: 30 14:52:00 3.413456 1.173736 BFGS: 31 14:52:00 3.241800 1.133263 BFGS: 32 14:52:00 3.078240 1.092439 BFGS: 33 14:52:00 2.922642 1.068149 BFGS: 34 14:52:00 2.774961 1.050618 BFGS: 35 14:52:00 2.635243 1.032631 BFGS: 36 14:52:00 2.503633 1.013960 BFGS: 37 14:52:00 2.380364 0.994343 BFGS: 38 14:52:00 2.265721 0.973528 BFGS: 39 14:52:00 2.159909 0.951447 BFGS: 40 14:52:00 2.062719 0.928692 BFGS: 41 14:52:00 1.972896 0.907312 BFGS: 42 14:52:00 1.887913 0.889124 BFGS: 43 14:52:00 1.806231 0.871177 BFGS: 44 14:52:00 1.727743 0.852299 BFGS: 45 14:52:00 1.652468 0.832331 BFGS: 46 14:52:00 1.580446 0.811128 BFGS: 47 14:52:00 1.511714 0.788550 BFGS: 48 14:52:00 1.446280 0.764475 BFGS: 49 14:52:00 1.384107 0.738829 BFGS: 50 14:52:00 1.325082 0.711621 BFGS: 51 14:52:01 1.268996 0.682996 BFGS: 52 14:52:01 1.215535 0.653294 BFGS: 53 14:52:01 1.164298 0.623092 BFGS: 54 14:52:01 1.114857 0.593216 BFGS: 55 14:52:01 1.066837 0.564698 BFGS: 56 14:52:01 1.019985 0.538652 BFGS: 57 14:52:01 0.974209 0.516020 BFGS: 58 14:52:01 0.929534 0.497165 BFGS: 59 14:52:01 0.886007 0.481588 BFGS: 60 14:52:01 0.843605 0.467995 BFGS: 61 14:52:01 0.802307 0.454766 BFGS: 62 14:52:01 0.762126 0.441259 BFGS: 63 14:52:01 0.723072 0.427429 BFGS: 64 14:52:01 0.685150 0.413271 BFGS: 65 14:52:01 0.648366 0.398790 BFGS: 66 14:52:01 0.612720 0.384008 BFGS: 67 14:52:01 0.578206 0.368962 BFGS: 68 14:52:01 0.544814 0.353892 BFGS: 69 14:52:01 0.512524 0.343945 BFGS: 70 14:52:01 0.481313 0.334727 BFGS: 71 14:52:01 0.451148 0.326336 BFGS: 72 14:52:01 0.421989 0.318817 BFGS: 73 14:52:01 0.393794 0.312149 BFGS: 74 14:52:01 0.366519 0.306238 BFGS: 75 14:52:01 0.340119 0.300931 BFGS: 76 14:52:01 0.314557 0.296041 BFGS: 77 14:52:01 0.289801 0.291388 BFGS: 78 14:52:01 0.265831 0.286835 BFGS: 79 14:52:01 0.242642 0.282304 BFGS: 80 14:52:01 0.220238 0.277750 BFGS: 81 14:52:01 0.198633 0.273117 BFGS: 82 14:52:01 0.177841 0.268307 BFGS: 83 14:52:01 0.157879 0.263174 BFGS: 84 14:52:01 0.138770 0.257526 BFGS: 85 14:52:01 0.120538 0.251113 BFGS: 86 14:52:01 0.103221 0.243622 BFGS: 87 14:52:01 0.086865 0.234670 BFGS: 88 14:52:01 0.071537 0.223800 BFGS: 89 14:52:01 0.057323 0.210496 BFGS: 90 14:52:01 0.044335 0.194193 BFGS: 91 14:52:01 0.032716 0.174323 BFGS: 92 14:52:01 0.022633 0.150413 BFGS: 93 14:52:01 0.014276 0.122274 BFGS: 94 14:52:01 0.007826 0.090399 BFGS: 95 14:52:01 0.003406 0.056719 BFGS: 96 14:52:01 0.000968 0.025822 BFGS: 97 14:52:01 0.000173 0.007844 BFGS: 98 14:52:01 0.000056 0.003391 BFGS: 99 14:52:01 0.000018 0.001411 BFGS: 100 14:52:01 0.000006 0.000624 BFGS: 101 14:52:01 0.000002 0.000278 BFGS: 102 14:52:01 0.000001 0.000126 BFGS: 103 14:52:01 0.000000 0.000058 BFGS: 104 14:52:01 0.000000 0.000027 BFGS: 105 14:52:01 0.000000 0.000012 BFGS: 106 14:52:01 0.000000 0.000006 BFGS: 107 14:52:01 0.000000 0.000003 BFGS: 108 14:52:01 0.000000 0.000001 BFGS: 109 14:52:01 0.000000 0.000001 BFGS: 110 14:52:01 0.000000 0.000000 BFGS: 111 14:52:01 0.000000 0.000000 BFGS: 112 14:52:01 0.000000 0.000000 BFGS: 113 14:52:01 0.000000 0.000000 BFGS: 114 14:52:01 0.000000 0.000000 BFGS: 115 14:52:01 0.000000 0.000000 Minimization converged after 115 steps. Maximum force component: 3.53264941683599e-09 eV/Angstrom Maximum stress component: 3.669844078104534e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[2.98372342e-01 3.91700949e-33 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([[12.717332913451628, 8.909817569618072e-17, 1.0201026352584249e-37], [-6.358666456725814, 11.013533371433079, -3.17923911553538e-37], [5.130554433335657e-38, 1.073962141296671e-36, 6.819836270873149]]) forces = [[ 1.69571825e-18 1.18802742e-35 1.36019609e-56] [-8.47859124e-19 1.46853508e-18 5.09686725e-44] [-8.47859124e-19 -1.46853508e-18 5.09686725e-44] [ 2.82115488e-09 1.62879445e-09 -3.53264942e-09] [-2.82115482e-09 1.62879457e-09 -3.53264942e-09] [-6.85167712e-17 -3.25758902e-09 -3.53264942e-09] [-6.85167715e-17 3.25758902e-09 3.53264942e-09] [ 2.82115488e-09 -1.62879445e-09 3.53264942e-09] [-2.82115482e-09 -1.62879457e-09 3.53264942e-09]] stress = [-1.56030366e-11 -1.56030366e-11 -3.66984408e-11 -1.35972273e-48 -6.02336740e-49 9.44939796e-28] energy per atom = 1.4905782670435534e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0