element(s): ['S'] AFLOW prototype label: A_hP18_143_6d Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9987', '0.48694846', '0.4402226', '0.55927412', '0.93389296', '0.57133261', '0.64134763', '0.21791859', '0.39658762', '0.32772842', '0.46316615', '0.45274589', '0.375669', '0.82080451', '0.79046428', '0.95552937', '0.44982258', '0.1023207', '0.2494633', '0.12839522'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.4402226 0.55927412 0.93389296] [0.57133261 0.64134763 0.21791859] [0.39658762 0.32772842 0.46316615] [0.45274589 0.375669 0.82080451] [0.79046428 0.95552937 0.44982258] [0.1023207 0.2494633 0.12839522]] spacegroup = 143 cell = [[10.9987, 0, 0], [-5.49935, 9.5251536086039, 0], [0, 0, 5.3558]] ========================================= Step Time Energy fmax BFGS: 0 14:36:09 50.152606 4.7095 BFGS: 1 14:36:09 47.062491 4.4641 BFGS: 2 14:36:09 44.312637 4.2587 BFGS: 3 14:36:09 41.852706 4.0855 BFGS: 4 14:36:09 39.650302 3.9387 BFGS: 5 14:36:09 37.674576 3.8094 BFGS: 6 14:36:09 35.896148 3.6935 BFGS: 7 14:36:09 34.289243 3.5885 BFGS: 8 14:36:09 32.831718 3.4927 BFGS: 9 14:36:09 31.504612 3.4045 BFGS: 10 14:36:09 30.291804 3.3241 BFGS: 11 14:36:09 29.180917 3.2535 BFGS: 12 14:36:09 28.162717 3.1898 BFGS: 13 14:36:09 27.227244 3.1300 BFGS: 14 14:36:09 26.364522 3.0727 BFGS: 15 14:36:09 25.565691 3.0173 BFGS: 16 14:36:09 24.823227 2.9632 BFGS: 17 14:36:09 24.130820 2.9104 BFGS: 18 14:36:09 23.483176 2.8584 BFGS: 19 14:36:09 22.875830 2.8071 BFGS: 20 14:36:09 22.304996 2.7564 BFGS: 21 14:36:09 21.767433 2.7062 BFGS: 22 14:36:09 21.260336 2.6566 BFGS: 23 14:36:09 20.781236 2.6076 BFGS: 24 14:36:09 20.327920 2.5596 BFGS: 25 14:36:09 19.898349 2.5132 BFGS: 26 14:36:09 19.490614 2.4686 BFGS: 27 14:36:09 19.102917 2.4261 BFGS: 28 14:36:09 18.733531 2.3856 BFGS: 29 14:36:09 18.380634 2.3478 BFGS: 30 14:36:09 18.042165 2.3132 BFGS: 31 14:36:09 17.715853 2.2814 BFGS: 32 14:36:09 17.399698 2.2509 BFGS: 33 14:36:09 17.092580 2.2205 BFGS: 34 14:36:09 16.793885 2.1899 BFGS: 35 14:36:09 16.503086 2.1591 BFGS: 36 14:36:09 16.219716 2.1282 BFGS: 37 14:36:09 15.943364 2.0971 BFGS: 38 14:36:09 15.673675 2.0660 BFGS: 39 14:36:09 15.410343 2.0350 BFGS: 40 14:36:09 15.153096 2.0042 BFGS: 41 14:36:09 14.901679 1.9739 BFGS: 42 14:36:09 14.655832 1.9444 BFGS: 43 14:36:09 14.415246 1.9161 BFGS: 44 14:36:09 14.179522 1.8895 BFGS: 45 14:36:09 13.948126 1.8653 BFGS: 46 14:36:09 13.720408 1.8434 BFGS: 47 14:36:09 13.495787 1.8229 BFGS: 48 14:36:09 13.273991 1.8026 BFGS: 49 14:36:09 13.054926 1.7824 BFGS: 50 14:36:09 12.838517 1.7622 BFGS: 51 14:36:09 12.624691 1.7421 BFGS: 52 14:36:09 12.413374 1.7221 BFGS: 53 14:36:09 12.204487 1.7022 BFGS: 54 14:36:09 11.997946 1.6823 BFGS: 55 14:36:09 11.793652 1.6626 BFGS: 56 14:36:09 11.591498 1.6430 BFGS: 57 14:36:09 11.391370 1.6236 BFGS: 58 14:36:09 11.193163 1.6043 BFGS: 59 14:36:09 10.996805 1.5850 BFGS: 60 14:36:09 10.802270 1.5659 BFGS: 61 14:36:09 10.609556 1.5468 BFGS: 62 14:36:09 10.418671 1.5277 BFGS: 63 14:36:09 10.229623 1.5087 BFGS: 64 14:36:09 10.042428 1.4897 BFGS: 65 14:36:09 9.857102 1.4706 BFGS: 66 14:36:09 9.673664 1.4515 BFGS: 67 14:36:09 9.492136 1.4324 BFGS: 68 14:36:09 9.312539 1.4131 BFGS: 69 14:36:09 9.134897 1.3937 BFGS: 70 14:36:09 8.959232 1.3741 BFGS: 71 14:36:09 8.785564 1.3543 BFGS: 72 14:36:09 8.613914 1.3342 BFGS: 73 14:36:09 8.444296 1.3138 BFGS: 74 14:36:09 8.276722 1.2931 BFGS: 75 14:36:09 8.111195 1.2722 BFGS: 76 14:36:09 7.947714 1.2509 BFGS: 77 14:36:09 7.786269 1.2295 BFGS: 78 14:36:09 7.626839 1.2080 BFGS: 79 14:36:09 7.469398 1.1866 BFGS: 80 14:36:09 7.313911 1.1654 BFGS: 81 14:36:09 7.160338 1.1449 BFGS: 82 14:36:09 7.008644 1.1254 BFGS: 83 14:36:09 6.858797 1.1070 BFGS: 84 14:36:09 6.710785 1.0898 BFGS: 85 14:36:09 6.564614 1.0736 BFGS: 86 14:36:09 6.420302 1.0576 BFGS: 87 14:36:09 6.277850 1.0416 BFGS: 88 14:36:09 6.137241 1.0254 BFGS: 89 14:36:09 5.998459 1.0092 BFGS: 90 14:36:09 5.861488 0.9929 BFGS: 91 14:36:09 5.726318 0.9765 BFGS: 92 14:36:09 5.592941 0.9600 BFGS: 93 14:36:09 5.461340 0.9436 BFGS: 94 14:36:09 5.331496 0.9272 BFGS: 95 14:36:09 5.203381 0.9108 BFGS: 96 14:36:09 5.076961 0.8946 BFGS: 97 14:36:09 4.952198 0.8786 BFGS: 98 14:36:09 4.829049 0.8629 BFGS: 99 14:36:09 4.707476 0.8474 BFGS: 100 14:36:09 4.587445 0.8324 BFGS: 101 14:36:09 4.468944 0.8177 BFGS: 102 14:36:09 4.351985 0.8034 BFGS: 103 14:36:09 4.236603 0.7896 BFGS: 104 14:36:09 4.122834 0.7762 BFGS: 105 14:36:09 4.010721 0.7631 BFGS: 106 14:36:09 3.900308 0.7505 BFGS: 107 14:36:09 3.791640 0.7382 BFGS: 108 14:36:09 3.684762 0.7263 BFGS: 109 14:36:09 3.579721 0.7148 BFGS: 110 14:36:09 3.476567 0.7036 BFGS: 111 14:36:09 3.375351 0.6927 BFGS: 112 14:36:09 3.276128 0.6823 BFGS: 113 14:36:09 3.178953 0.6720 BFGS: 114 14:36:09 3.083880 0.6620 BFGS: 115 14:36:09 2.990954 0.6519 BFGS: 116 14:36:09 2.900213 0.6419 BFGS: 117 14:36:09 2.811690 0.6317 BFGS: 118 14:36:09 2.725417 0.6216 BFGS: 119 14:36:09 2.641425 0.6113 BFGS: 120 14:36:09 2.559741 0.6010 BFGS: 121 14:36:09 2.480385 0.5907 BFGS: 122 14:36:09 2.403364 0.5803 BFGS: 123 14:36:09 2.328672 0.5699 BFGS: 124 14:36:10 2.256281 0.5594 BFGS: 125 14:36:10 2.186139 0.5489 BFGS: 126 14:36:10 2.118167 0.5385 BFGS: 127 14:36:10 2.052261 0.5281 BFGS: 128 14:36:10 1.988299 0.5179 BFGS: 129 14:36:10 1.926152 0.5079 BFGS: 130 14:36:10 1.865696 0.4982 BFGS: 131 14:36:10 1.806835 0.4887 BFGS: 132 14:36:10 1.749514 0.4796 BFGS: 133 14:36:10 1.693698 0.4706 BFGS: 134 14:36:10 1.639366 0.4618 BFGS: 135 14:36:10 1.586506 0.4530 BFGS: 136 14:36:10 1.535119 0.4441 BFGS: 137 14:36:10 1.485213 0.4351 BFGS: 138 14:36:10 1.436797 0.4260 BFGS: 139 14:36:10 1.389880 0.4168 BFGS: 140 14:36:10 1.344466 0.4074 BFGS: 141 14:36:10 1.300557 0.3979 BFGS: 142 14:36:10 1.258148 0.3883 BFGS: 143 14:36:10 1.217221 0.3786 BFGS: 144 14:36:10 1.177747 0.3690 BFGS: 145 14:36:10 1.139681 0.3597 BFGS: 146 14:36:10 1.102965 0.3506 BFGS: 147 14:36:10 1.067523 0.3422 BFGS: 148 14:36:10 1.033270 0.3344 BFGS: 149 14:36:10 1.000110 0.3275 BFGS: 150 14:36:10 0.967952 0.3216 BFGS: 151 14:36:10 0.936715 0.3165 BFGS: 152 14:36:10 0.906349 0.3122 BFGS: 153 14:36:10 0.876823 0.3083 BFGS: 154 14:36:10 0.848116 0.3047 BFGS: 155 14:36:10 0.820215 0.3014 BFGS: 156 14:36:10 0.793110 0.2981 BFGS: 157 14:36:10 0.766797 0.2949 BFGS: 158 14:36:10 0.741273 0.2916 BFGS: 159 14:36:10 0.716535 0.2883 BFGS: 160 14:36:10 0.692583 0.2849 BFGS: 161 14:36:10 0.669416 0.2816 BFGS: 162 14:36:10 0.647032 0.2783 BFGS: 163 14:36:10 0.625429 0.2750 BFGS: 164 14:36:10 0.604599 0.2716 BFGS: 165 14:36:10 0.584535 0.2683 BFGS: 166 14:36:10 0.565221 0.2650 BFGS: 167 14:36:10 0.546635 0.2618 BFGS: 168 14:36:10 0.528750 0.2585 BFGS: 169 14:36:10 0.511530 0.2553 BFGS: 170 14:36:10 0.494937 0.2521 BFGS: 171 14:36:10 0.478928 0.2489 BFGS: 172 14:36:10 0.463467 0.2457 BFGS: 173 14:36:10 0.448520 0.2425 BFGS: 174 14:36:10 0.434058 0.2392 BFGS: 175 14:36:10 0.420049 0.2359 BFGS: 176 14:36:10 0.406465 0.2327 BFGS: 177 14:36:10 0.393277 0.2294 BFGS: 178 14:36:10 0.380454 0.2261 BFGS: 179 14:36:10 0.367968 0.2228 BFGS: 180 14:36:10 0.355793 0.2195 BFGS: 181 14:36:10 0.343903 0.2162 BFGS: 182 14:36:10 0.332274 0.2130 BFGS: 183 14:36:10 0.320883 0.2098 BFGS: 184 14:36:10 0.309711 0.2066 BFGS: 185 14:36:10 0.298737 0.2034 BFGS: 186 14:36:10 0.287946 0.2003 BFGS: 187 14:36:10 0.277321 0.1972 BFGS: 188 14:36:10 0.266851 0.1941 BFGS: 189 14:36:10 0.256528 0.1910 BFGS: 190 14:36:10 0.246347 0.1878 BFGS: 191 14:36:10 0.236309 0.1847 BFGS: 192 14:36:10 0.226414 0.1815 BFGS: 193 14:36:10 0.216664 0.1783 BFGS: 194 14:36:10 0.207062 0.1750 BFGS: 195 14:36:10 0.197609 0.1717 BFGS: 196 14:36:10 0.188308 0.1684 BFGS: 197 14:36:10 0.179163 0.1650 BFGS: 198 14:36:10 0.170175 0.1615 BFGS: 199 14:36:10 0.161348 0.1580 BFGS: 200 14:36:10 0.152686 0.1544 BFGS: 201 14:36:10 0.144192 0.1508 BFGS: 202 14:36:10 0.135871 0.1471 BFGS: 203 14:36:10 0.127727 0.1433 BFGS: 204 14:36:10 0.119766 0.1395 BFGS: 205 14:36:10 0.111991 0.1355 BFGS: 206 14:36:10 0.104409 0.1315 BFGS: 207 14:36:10 0.097026 0.1274 BFGS: 208 14:36:10 0.089849 0.1233 BFGS: 209 14:36:10 0.082884 0.1190 BFGS: 210 14:36:10 0.076140 0.1146 BFGS: 211 14:36:10 0.069624 0.1101 BFGS: 212 14:36:10 0.063344 0.1055 BFGS: 213 14:36:10 0.057311 0.1008 BFGS: 214 14:36:10 0.051534 0.0960 BFGS: 215 14:36:10 0.046023 0.0911 BFGS: 216 14:36:10 0.040789 0.0860 BFGS: 217 14:36:10 0.035842 0.0808 BFGS: 218 14:36:10 0.031193 0.0755 BFGS: 219 14:36:10 0.026854 0.0700 BFGS: 220 14:36:10 0.022836 0.0644 BFGS: 221 14:36:10 0.019147 0.0587 BFGS: 222 14:36:10 0.015797 0.0530 BFGS: 223 14:36:10 0.012793 0.0472 BFGS: 224 14:36:10 0.010139 0.0413 BFGS: 225 14:36:10 0.007835 0.0355 BFGS: 226 14:36:10 0.005880 0.0298 BFGS: 227 14:36:10 0.004263 0.0244 BFGS: 228 14:36:10 0.002969 0.0192 BFGS: 229 14:36:10 0.001975 0.0144 BFGS: 230 14:36:10 0.001249 0.0102 BFGS: 231 14:36:10 0.000751 0.0082 BFGS: 232 14:36:10 0.000435 0.0075 BFGS: 233 14:36:10 0.000252 0.0067 BFGS: 234 14:36:10 0.000154 0.0058 BFGS: 235 14:36:10 0.000103 0.0050 BFGS: 236 14:36:10 0.000074 0.0041 BFGS: 237 14:36:10 0.000055 0.0033 BFGS: 238 14:36:10 0.000040 0.0027 BFGS: 239 14:36:10 0.000029 0.0021 BFGS: 240 14:36:10 0.000021 0.0016 BFGS: 241 14:36:10 0.000014 0.0012 BFGS: 242 14:36:10 0.000009 0.0009 BFGS: 243 14:36:10 0.000006 0.0006 BFGS: 244 14:36:10 0.000004 0.0004 BFGS: 245 14:36:10 0.000002 0.0003 BFGS: 246 14:36:10 0.000001 0.0002 BFGS: 247 14:36:10 0.000001 0.0001 BFGS: 248 14:36:10 0.000000 0.0001 BFGS: 249 14:36:10 0.000000 0.0000 BFGS: 250 14:36:10 0.000000 0.0000 BFGS: 251 14:36:10 0.000000 0.0000 BFGS: 252 14:36:10 0.000000 0.0000 BFGS: 253 14:36:10 0.000000 0.0000 BFGS: 254 14:36:10 0.000000 0.0000 BFGS: 255 14:36:10 0.000000 0.0000 BFGS: 256 14:36:10 0.000000 0.0000 BFGS: 257 14:36:10 0.000000 0.0000 BFGS: 258 14:36:10 0.000000 0.0000 BFGS: 259 14:36:10 0.000000 0.0000 BFGS: 260 14:36:10 0.000000 0.0000 Minimization converged after 260 steps. Maximum force component: 4.559772561470726e-09 eV/Angstrom Maximum stress component: 1.3251597651061918e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.24083418 0.40370507 0.92371735] [0.59629493 0.83712911 0.92371735] [0.16287089 0.75916582 0.92371735] [0.55713938 0.64848369 0.54601141] [0.35151631 0.90865569 0.54601141] [0.09134431 0.44286062 0.54601141] [0.47198686 0.19436295 0.25002544] [0.80563705 0.27762391 0.25002544] [0.72237609 0.52801314 0.25002544] [0.46031681 0.23624343 0.75346073] [0.76375657 0.22407339 0.75346073] [0.77592661 0.53968319 0.75346073] [0.8323813 0.99686131 0.49674364] [0.00313869 0.83551999 0.49674364] [0.16448001 0.1676187 0.49674364] [0.97537826 0.15227977 0.04404144] [0.84772023 0.82309849 0.04404144] [0.17690151 0.02462174 0.04404144]] cellpar = Cell([[16.86113171493823, 5.143658017968338e-13, 1.5142971934125878e-37], [-8.43056585746956, 14.602168401691733, -1.4429989310939159e-37], [7.368905532410831e-38, 1.1520551064050798e-36, 9.155215284426905]]) forces = [[ 2.46554719e-009 3.84168750e-009 -1.15270141e-009] [-4.55977256e-009 2.14382753e-010 -1.15270141e-009] [ 2.09422537e-009 -4.05607025e-009 -1.15270141e-009] [ 2.08031094e-105 -6.16062136e-105 -7.73362805e-105] [ 4.29509913e-105 4.88191280e-105 -7.73362805e-105] [-6.37541007e-105 1.27870856e-105 -7.73362805e-105] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [-2.46554719e-009 -3.84168750e-009 1.15270141e-009] [ 4.55977256e-009 -2.14382753e-010 1.15270141e-009] [-2.09422537e-009 4.05607025e-009 1.15270141e-009]] stress = [-1.32515977e-11 -1.32515977e-11 -1.68999948e-12 1.52968154e-48 7.68367200e-50 5.78803066e-27] energy per atom = 7.287325258300316e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0