element(s): ['P'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1011', '0.89680332', '0.59179693', '89.5024', '0.83939068', '0.75488999', '0.71903751', '0.44911368', '0.65074161', '0.87825322', '0.74761426'] model name: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P'] representative atom coordinates = [[0.16060932 0. 0.24511001] [0.28096249 0. 0.55088632] [0.34925839 0.87825322 0.25238574]] spacegroup = 12 cell = [[10.1011, 0, 0], [0, 9.0587, 0], [0.051915095889997, 0, 5.9775745635516]] ========================================= Step Time Energy fmax BFGS: 0 16:13:55 266.340157 58.2319 BFGS: 1 16:13:55 224.655159 43.8744 BFGS: 2 16:13:55 200.044855 35.9743 BFGS: 3 16:13:55 185.439142 31.5505 BFGS: 4 16:13:55 174.903036 28.5082 BFGS: 5 16:13:55 166.583213 26.2063 BFGS: 6 16:13:55 159.656664 24.3696 BFGS: 7 16:13:55 153.689011 22.8480 BFGS: 8 16:13:55 148.422131 21.5525 BFGS: 9 16:13:55 143.698392 20.4283 BFGS: 10 16:13:55 139.412904 19.4401 BFGS: 11 16:13:55 135.482036 18.5603 BFGS: 12 16:13:55 131.844447 17.7689 BFGS: 13 16:13:55 128.453635 17.0509 BFGS: 14 16:13:55 125.274348 16.3942 BFGS: 15 16:13:55 122.278150 15.7902 BFGS: 16 16:13:55 119.442032 15.2316 BFGS: 17 16:13:55 116.747107 14.7132 BFGS: 18 16:13:55 114.177734 14.2297 BFGS: 19 16:13:55 111.720917 13.7767 BFGS: 20 16:13:55 109.365439 13.3509 BFGS: 21 16:13:55 107.101724 12.9494 BFGS: 22 16:13:55 104.921515 12.5695 BFGS: 23 16:13:55 102.817622 12.2092 BFGS: 24 16:13:55 100.783734 11.8664 BFGS: 25 16:13:55 98.814267 11.5396 BFGS: 26 16:13:55 96.904244 11.2271 BFGS: 27 16:13:55 95.049208 10.9277 BFGS: 28 16:13:55 93.245136 10.6401 BFGS: 29 16:13:55 91.488386 10.3632 BFGS: 30 16:13:55 89.775646 10.0961 BFGS: 31 16:13:55 88.103891 9.8379 BFGS: 32 16:13:55 86.470357 9.5877 BFGS: 33 16:13:55 84.872511 9.3447 BFGS: 34 16:13:55 83.308036 9.1084 BFGS: 35 16:13:55 81.774814 8.8781 BFGS: 36 16:13:55 80.270913 8.6533 BFGS: 37 16:13:55 78.794582 8.4333 BFGS: 38 16:13:55 77.344242 8.2179 BFGS: 39 16:13:55 75.918474 8.0065 BFGS: 40 16:13:55 74.515785 7.7988 BFGS: 41 16:13:55 73.134828 7.5982 BFGS: 42 16:13:55 71.774668 7.4131 BFGS: 43 16:13:55 70.434529 7.2314 BFGS: 44 16:13:55 69.113789 7.0528 BFGS: 45 16:13:55 67.811970 6.8772 BFGS: 46 16:13:55 66.528731 6.7045 BFGS: 47 16:13:55 65.263859 6.5345 BFGS: 48 16:13:55 64.017258 6.3792 BFGS: 49 16:13:55 62.788943 6.2502 BFGS: 50 16:13:55 61.578662 6.1235 BFGS: 51 16:13:55 60.385162 5.9988 BFGS: 52 16:13:55 59.208564 5.8760 BFGS: 53 16:13:55 58.049204 5.7553 BFGS: 54 16:13:55 56.907485 5.6367 BFGS: 55 16:13:55 55.784112 5.5207 BFGS: 56 16:13:55 54.679923 5.4085 BFGS: 57 16:13:55 53.594572 5.3009 BFGS: 58 16:13:55 52.528434 5.1953 BFGS: 59 16:13:55 51.481933 5.0917 BFGS: 60 16:13:55 50.455487 4.9902 BFGS: 61 16:13:55 49.449491 4.8906 BFGS: 62 16:13:55 48.464309 4.7930 BFGS: 63 16:13:55 47.500262 4.6975 BFGS: 64 16:13:55 46.557558 4.6044 BFGS: 65 16:13:55 45.635485 4.5142 BFGS: 66 16:13:55 44.733653 4.4260 BFGS: 67 16:13:55 43.852178 4.3396 BFGS: 68 16:13:55 42.991120 4.2550 BFGS: 69 16:13:55 42.150479 4.1721 BFGS: 70 16:13:55 41.330204 4.0910 BFGS: 71 16:13:55 40.530194 4.0115 BFGS: 72 16:13:55 39.750297 3.9335 BFGS: 73 16:13:55 38.989910 3.8656 BFGS: 74 16:13:55 38.247270 3.8102 BFGS: 75 16:13:55 37.522364 3.7560 BFGS: 76 16:13:55 36.814718 3.7031 BFGS: 77 16:13:55 36.123864 3.6512 BFGS: 78 16:13:55 35.449339 3.6004 BFGS: 79 16:13:55 34.790686 3.5508 BFGS: 80 16:13:55 34.147155 3.5048 BFGS: 81 16:13:55 33.518296 3.4597 BFGS: 82 16:13:55 32.903646 3.4166 BFGS: 83 16:13:55 32.302836 3.3745 BFGS: 84 16:13:55 31.715518 3.3330 BFGS: 85 16:13:55 31.141324 3.2921 BFGS: 86 16:13:55 30.579876 3.2518 BFGS: 87 16:13:55 30.030532 3.2120 BFGS: 88 16:13:55 29.492837 3.1732 BFGS: 89 16:13:55 28.966807 3.1352 BFGS: 90 16:13:55 28.452304 3.0977 BFGS: 91 16:13:55 27.949023 3.0604 BFGS: 92 16:13:55 27.456675 3.0236 BFGS: 93 16:13:55 26.974976 2.9870 BFGS: 94 16:13:55 26.503654 2.9508 BFGS: 95 16:13:55 26.042444 2.9149 BFGS: 96 16:13:55 25.591088 2.8793 BFGS: 97 16:13:55 25.149338 2.8439 BFGS: 98 16:13:55 24.716953 2.8089 BFGS: 99 16:13:55 24.293697 2.7741 BFGS: 100 16:13:55 23.879343 2.7396 BFGS: 101 16:13:55 23.473667 2.7054 BFGS: 102 16:13:55 23.076101 2.6722 BFGS: 103 16:13:55 22.686045 2.6391 BFGS: 104 16:13:55 22.303326 2.6062 BFGS: 105 16:13:55 21.927779 2.5735 BFGS: 106 16:13:55 21.559124 2.5421 BFGS: 107 16:13:55 21.196541 2.5118 BFGS: 108 16:13:55 20.839721 2.4818 BFGS: 109 16:13:55 20.488517 2.4519 BFGS: 110 16:13:55 20.142788 2.4223 BFGS: 111 16:13:55 19.802396 2.3931 BFGS: 112 16:13:55 19.467015 2.3650 BFGS: 113 16:13:55 19.136387 2.3370 BFGS: 114 16:13:55 18.810407 2.3093 BFGS: 115 16:13:55 18.488974 2.2819 BFGS: 116 16:13:55 18.171877 2.2552 BFGS: 117 16:13:55 17.858714 2.2289 BFGS: 118 16:13:55 17.549392 2.2029 BFGS: 119 16:13:55 17.243844 2.1772 BFGS: 120 16:13:55 16.942013 2.1516 BFGS: 121 16:13:55 16.643844 2.1262 BFGS: 122 16:13:55 16.349291 2.1011 BFGS: 123 16:13:55 16.058312 2.0761 BFGS: 124 16:13:55 15.770869 2.0514 BFGS: 125 16:13:55 15.486930 2.0268 BFGS: 126 16:13:55 15.206345 2.0024 BFGS: 127 16:13:55 14.928782 1.9783 BFGS: 128 16:13:55 14.654207 1.9543 BFGS: 129 16:13:55 14.382611 1.9306 BFGS: 130 16:13:55 14.113860 1.9081 BFGS: 131 16:13:55 13.847797 1.8858 BFGS: 132 16:13:55 13.584418 1.8636 BFGS: 133 16:13:55 13.323723 1.8416 BFGS: 134 16:13:55 13.065712 1.8196 BFGS: 135 16:13:55 12.810389 1.7978 BFGS: 136 16:13:55 12.557759 1.7762 BFGS: 137 16:13:55 12.307829 1.7546 BFGS: 138 16:13:55 12.060606 1.7332 BFGS: 139 16:13:55 11.816098 1.7119 BFGS: 140 16:13:55 11.574316 1.6906 BFGS: 141 16:13:55 11.335269 1.6695 BFGS: 142 16:13:55 11.098967 1.6484 BFGS: 143 16:13:55 10.865421 1.6275 BFGS: 144 16:13:55 10.634640 1.6066 BFGS: 145 16:13:55 10.406635 1.5858 BFGS: 146 16:13:55 10.181416 1.5651 BFGS: 147 16:13:55 9.958991 1.5444 BFGS: 148 16:13:55 9.739369 1.5238 BFGS: 149 16:13:55 9.522560 1.5032 BFGS: 150 16:13:55 9.308569 1.4827 BFGS: 151 16:13:55 9.097405 1.4623 BFGS: 152 16:13:55 8.889073 1.4419 BFGS: 153 16:13:55 8.683578 1.4215 BFGS: 154 16:13:55 8.480925 1.4012 BFGS: 155 16:13:55 8.281118 1.3809 BFGS: 156 16:13:55 8.084158 1.3606 BFGS: 157 16:13:55 7.890049 1.3403 BFGS: 158 16:13:55 7.698791 1.3201 BFGS: 159 16:13:55 7.510383 1.2999 BFGS: 160 16:13:55 7.324826 1.2798 BFGS: 161 16:13:55 7.142117 1.2596 BFGS: 162 16:13:55 6.962253 1.2394 BFGS: 163 16:13:55 6.785232 1.2193 BFGS: 164 16:13:55 6.611049 1.1992 BFGS: 165 16:13:55 6.439699 1.1791 BFGS: 166 16:13:55 6.271176 1.1590 BFGS: 167 16:13:55 6.105474 1.1389 BFGS: 168 16:13:55 5.942585 1.1188 BFGS: 169 16:13:55 5.782501 1.0987 BFGS: 170 16:13:55 5.625213 1.0787 BFGS: 171 16:13:55 5.470713 1.0586 BFGS: 172 16:13:55 5.318990 1.0386 BFGS: 173 16:13:55 5.170034 1.0185 BFGS: 174 16:13:55 5.023834 0.9985 BFGS: 175 16:13:55 4.880377 0.9785 BFGS: 176 16:13:55 4.739653 0.9585 BFGS: 177 16:13:55 4.601649 0.9385 BFGS: 178 16:13:55 4.466351 0.9185 BFGS: 179 16:13:55 4.333746 0.8985 BFGS: 180 16:13:55 4.203821 0.8786 BFGS: 181 16:13:56 4.076561 0.8586 BFGS: 182 16:13:56 3.951953 0.8387 BFGS: 183 16:13:56 3.829981 0.8188 BFGS: 184 16:13:56 3.710631 0.7989 BFGS: 185 16:13:56 3.593887 0.7791 BFGS: 186 16:13:56 3.479733 0.7593 BFGS: 187 16:13:56 3.368155 0.7395 BFGS: 188 16:13:56 3.259136 0.7197 BFGS: 189 16:13:56 3.152660 0.7000 BFGS: 190 16:13:56 3.048710 0.6803 BFGS: 191 16:13:56 2.947271 0.6606 BFGS: 192 16:13:56 2.848325 0.6475 BFGS: 193 16:13:56 2.751855 0.6352 BFGS: 194 16:13:56 2.657845 0.6231 BFGS: 195 16:13:56 2.566277 0.6109 BFGS: 196 16:13:56 2.477133 0.5989 BFGS: 197 16:13:56 2.390396 0.5869 BFGS: 198 16:13:56 2.306047 0.5750 BFGS: 199 16:13:56 2.223773 0.5634 BFGS: 200 16:13:56 2.143415 0.5517 BFGS: 201 16:13:56 2.064964 0.5402 BFGS: 202 16:13:56 1.988412 0.5287 BFGS: 203 16:13:56 1.913750 0.5172 BFGS: 204 16:13:56 1.840970 0.5058 BFGS: 205 16:13:56 1.770061 0.4944 BFGS: 206 16:13:56 1.701017 0.4831 BFGS: 207 16:13:56 1.633631 0.4728 BFGS: 208 16:13:56 1.567767 0.4627 BFGS: 209 16:13:56 1.503436 0.4525 BFGS: 210 16:13:56 1.440633 0.4423 BFGS: 211 16:13:56 1.379354 0.4321 BFGS: 212 16:13:56 1.319594 0.4220 BFGS: 213 16:13:56 1.261350 0.4118 BFGS: 214 16:13:56 1.204619 0.4016 BFGS: 215 16:13:56 1.149398 0.3914 BFGS: 216 16:13:56 1.095684 0.3812 BFGS: 217 16:13:56 1.043476 0.3710 BFGS: 218 16:13:56 0.992772 0.3608 BFGS: 219 16:13:56 0.943570 0.3506 BFGS: 220 16:13:56 0.895869 0.3404 BFGS: 221 16:13:56 0.849667 0.3302 BFGS: 222 16:13:56 0.804964 0.3201 BFGS: 223 16:13:56 0.761760 0.3099 BFGS: 224 16:13:56 0.720052 0.2997 BFGS: 225 16:13:56 0.679842 0.2895 BFGS: 226 16:13:56 0.641090 0.2793 BFGS: 227 16:13:56 0.603757 0.2691 BFGS: 228 16:13:56 0.567854 0.2589 BFGS: 229 16:13:56 0.533388 0.2518 BFGS: 230 16:13:56 0.500364 0.2461 BFGS: 231 16:13:56 0.468644 0.2403 BFGS: 232 16:13:56 0.438177 0.2344 BFGS: 233 16:13:56 0.408964 0.2285 BFGS: 234 16:13:56 0.381004 0.2225 BFGS: 235 16:13:56 0.354299 0.2164 BFGS: 236 16:13:56 0.328850 0.2103 BFGS: 237 16:13:56 0.304656 0.2041 BFGS: 238 16:13:56 0.281574 0.1978 BFGS: 239 16:13:56 0.259551 0.1916 BFGS: 240 16:13:56 0.238591 0.1853 BFGS: 241 16:13:56 0.218693 0.1791 BFGS: 242 16:13:56 0.199861 0.1729 BFGS: 243 16:13:56 0.182097 0.1667 BFGS: 244 16:13:56 0.165326 0.1594 BFGS: 245 16:13:56 0.149390 0.1517 BFGS: 246 16:13:56 0.134304 0.1440 BFGS: 247 16:13:56 0.120070 0.1365 BFGS: 248 16:13:56 0.106691 0.1290 BFGS: 249 16:13:56 0.094169 0.1215 BFGS: 250 16:13:56 0.082509 0.1142 BFGS: 251 16:13:56 0.071714 0.1069 BFGS: 252 16:13:56 0.061786 0.0997 BFGS: 253 16:13:56 0.052730 0.0927 BFGS: 254 16:13:56 0.044550 0.0857 BFGS: 255 16:13:56 0.037248 0.0789 BFGS: 256 16:13:56 0.030828 0.0723 BFGS: 257 16:13:56 0.025245 0.0652 BFGS: 258 16:13:56 0.020322 0.0578 BFGS: 259 16:13:56 0.016052 0.0506 BFGS: 260 16:13:56 0.012373 0.0451 BFGS: 261 16:13:56 0.009251 0.0405 BFGS: 262 16:13:56 0.006678 0.0350 BFGS: 263 16:13:56 0.004650 0.0294 BFGS: 264 16:13:56 0.003037 0.0237 BFGS: 265 16:13:56 0.001816 0.0181 BFGS: 266 16:13:56 0.001083 0.0124 BFGS: 267 16:13:56 0.000829 0.0150 BFGS: 268 16:13:56 0.000811 0.0150 BFGS: 269 16:13:56 0.000292 0.0107 BFGS: 270 16:13:56 0.000068 0.0052 BFGS: 271 16:13:56 0.000000 0.0000 BFGS: 272 16:13:56 0.000000 0.0000 BFGS: 273 16:13:56 -0.000000 0.0000 Minimization converged after 273 steps. Maximum force component: 2.2190149075128166e-13 eV/Angstrom Maximum stress component: 1.34475281498303e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[2.96839712e-01 1.53264961e-33 6.75977341e-01] [7.03160288e-01 9.19589763e-33 3.24022659e-01] [7.96839712e-01 5.00000000e-01 6.75977341e-01] [2.03160288e-01 5.00000000e-01 3.24022659e-01] [1.16175018e-01 2.29897441e-33 2.18365049e-01] [8.83824982e-01 1.22611968e-32 7.81634951e-01] [6.16175018e-01 5.00000000e-01 2.18365049e-01] [3.83824982e-01 5.00000000e-01 7.81634951e-01] [4.10235395e-01 7.98409934e-01 2.44829914e-01] [5.89764605e-01 7.98409934e-01 7.55170086e-01] [9.10235395e-01 2.98409934e-01 2.44829914e-01] [8.97646047e-02 2.98409934e-01 7.55170086e-01] [5.89764605e-01 2.01590066e-01 7.55170086e-01] [4.10235395e-01 2.01590066e-01 2.44829914e-01] [8.97646047e-02 7.01590066e-01 7.55170086e-01] [9.10235395e-01 7.01590066e-01 2.44829914e-01]] cellpar = Cell([[17.557779185479585, 1.8219304070805736e-18, 0.3390409790179718], [3.1788654106287875e-18, 16.084500459890126, -1.3850598169935686e-16], [0.2863499406991451, -9.330237415585406e-17, 10.967771213118601]]) forces = [[-8.83539641e-14 -1.91295451e-30 2.21901491e-13] [ 8.83539641e-14 1.91295451e-30 -2.21901491e-13] [-8.83539641e-14 -1.91295451e-30 2.21901491e-13] [ 8.83539641e-14 1.91295451e-30 -2.21901491e-13] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.41769821e-14 -7.67022505e-14 -1.10950745e-13] [-4.41769821e-14 -7.67022505e-14 1.10950745e-13] [ 4.41769821e-14 -7.67022505e-14 -1.10950745e-13] [-4.41769821e-14 -7.67022505e-14 1.10950745e-13] [-4.41769821e-14 7.67022505e-14 1.10950745e-13] [ 4.41769821e-14 7.67022505e-14 -1.10950745e-13] [-4.41769821e-14 7.67022505e-14 1.10950745e-13] [ 4.41769821e-14 7.67022505e-14 -1.10950745e-13]] stress = [-2.13193570e-16 -6.42685094e-16 -1.34475281e-15 -9.79442374e-35 5.35436881e-16 -6.70556747e-35] energy per atom = -2.7755575615628914e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0