element(s): ['Mo', 'Se'] AFLOW prototype label: A9B11_hP40_176_hi_fhi Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5924', '1.2826508', '0.89595633', '0.17883509', '0.49942833', '0.0067030926', '0.63827728', '0.16212912', '0.6444144', '0.060641493', '0.039795359', '0.33351205', '0.07803788'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.49942833 0.32059324 0.25 ] [0.6444144 0.48228528 0.06064149] [0.33333333 0.66666667 0.39595633] [0.63827728 0.63157419 0.25 ] [0.33351205 0.29371669 0.07803788]] spacegroup = 176 cell = [[9.5924, 0, 0], [-4.7962, 8.3072620832618, 0], [0, 0, 12.3037]] ========================================= Step Time Energy fmax BFGS: 0 12:33:33 -497.468667 131.963647 BFGS: 1 12:33:33 -588.867201 76.838535 BFGS: 2 12:33:33 -618.579703 66.714637 BFGS: 3 12:33:34 -644.321557 61.379368 BFGS: 4 12:33:34 -667.853691 43.193726 BFGS: 5 12:33:34 -686.286170 32.131421 BFGS: 6 12:33:35 -697.750823 25.665624 BFGS: 7 12:33:35 -707.496419 19.203867 BFGS: 8 12:33:35 -714.703819 14.748485 BFGS: 9 12:33:35 -719.494122 11.509460 BFGS: 10 12:33:36 -723.325494 9.394880 BFGS: 11 12:33:36 -726.198318 7.992706 BFGS: 12 12:33:37 -728.573057 6.918701 BFGS: 13 12:33:37 -730.594730 6.093391 BFGS: 14 12:33:37 -732.401029 5.469504 BFGS: 15 12:33:38 -734.062472 4.981566 BFGS: 16 12:33:38 -735.636813 4.608769 BFGS: 17 12:33:38 -737.158838 4.319155 BFGS: 18 12:33:39 -738.658747 4.376872 BFGS: 19 12:33:39 -740.162378 4.604950 BFGS: 20 12:33:39 -741.687380 4.833552 BFGS: 21 12:33:40 -743.243770 5.064805 BFGS: 22 12:33:40 -744.841970 5.308814 BFGS: 23 12:33:40 -746.480218 5.561102 BFGS: 24 12:33:41 -748.152764 5.813617 BFGS: 25 12:33:41 -749.855241 6.071589 BFGS: 26 12:33:41 -751.587568 6.332262 BFGS: 27 12:33:42 -753.342219 6.596409 BFGS: 28 12:33:42 -755.111103 6.861259 BFGS: 29 12:33:42 -756.884356 7.127066 BFGS: 30 12:33:43 -758.658397 7.389002 BFGS: 31 12:33:43 -760.425406 7.639223 BFGS: 32 12:33:43 -762.196566 7.878262 BFGS: 33 12:33:44 -763.971120 8.108966 BFGS: 34 12:33:44 -765.770097 8.320541 BFGS: 35 12:33:44 -767.567603 8.513802 BFGS: 36 12:33:45 -769.344887 8.685920 BFGS: 37 12:33:45 -771.012035 8.836094 BFGS: 38 12:33:46 -772.778069 8.892938 BFGS: 39 12:33:46 -774.346540 8.945531 BFGS: 40 12:33:46 -775.863875 8.950822 BFGS: 41 12:33:47 -777.359833 8.929442 BFGS: 42 12:33:47 -778.858886 8.889676 BFGS: 43 12:33:47 -780.376859 8.827536 BFGS: 44 12:33:48 -781.927527 8.756766 BFGS: 45 12:33:48 -783.521739 8.672153 BFGS: 46 12:33:49 -785.169264 8.569984 BFGS: 47 12:33:49 -786.878173 8.452837 BFGS: 48 12:33:49 -788.648848 8.327195 BFGS: 49 12:33:50 -790.470487 8.178842 BFGS: 50 12:33:50 -792.317619 8.019657 BFGS: 51 12:33:51 -794.178233 7.840155 BFGS: 52 12:33:51 -796.065976 7.763167 BFGS: 53 12:33:51 -797.981727 7.903234 BFGS: 54 12:33:52 -799.991503 8.155434 BFGS: 55 12:33:52 -802.000395 8.374095 BFGS: 56 12:33:52 -804.251552 8.534684 BFGS: 57 12:33:53 -806.496261 8.714032 BFGS: 58 12:33:53 -809.222563 9.189035 BFGS: 59 12:33:53 -811.884979 9.569459 BFGS: 60 12:33:54 -814.239805 10.227853 BFGS: 61 12:33:54 -817.925117 10.268043 BFGS: 62 12:33:55 -821.620754 10.553264 BFGS: 63 12:33:55 -825.519258 10.934180 BFGS: 64 12:33:55 -832.042093 12.094438 BFGS: 65 12:33:56 -837.586091 12.925345 BFGS: 66 12:33:56 -842.978281 13.452100 BFGS: 67 12:33:56 -848.349623 13.945516 BFGS: 68 12:33:57 -853.599955 14.384821 BFGS: 69 12:33:57 -858.622519 14.748945 BFGS: 70 12:33:57 -863.312066 15.025195 BFGS: 71 12:33:58 -867.602833 15.206454 BFGS: 72 12:33:58 -871.490230 15.309257 BFGS: 73 12:33:59 -875.025843 17.089780 BFGS: 74 12:33:59 -878.297501 19.133881 BFGS: 75 12:33:59 -881.394264 21.211604 BFGS: 76 12:34:00 -884.394451 23.283040 BFGS: 77 12:34:00 -887.360996 25.309135 BFGS: 78 12:34:00 -890.344458 27.255255 BFGS: 79 12:34:01 -893.375094 29.095329 BFGS: 80 12:34:01 -896.471848 30.802753 BFGS: 81 12:34:02 -899.630770 32.377836 BFGS: 82 12:34:02 -902.765988 33.914866 BFGS: 83 12:34:02 -905.879218 35.367386 BFGS: 84 12:34:03 -908.919286 36.710201 BFGS: 85 12:34:03 -911.854699 37.896536 BFGS: 86 12:34:03 -914.637989 38.869902 BFGS: 87 12:34:04 -917.258480 39.579909 BFGS: 88 12:34:04 -919.709114 39.956642 BFGS: 89 12:34:04 -922.005190 39.924163 BFGS: 90 12:34:05 -924.138304 39.373156 BFGS: 91 12:34:05 -926.053938 38.063252 BFGS: 92 12:34:05 -927.461601 35.612674 BFGS: 93 12:34:06 -928.458269 34.450004 BFGS: 94 12:34:06 -930.886381 31.935122 BFGS: 95 12:34:06 -932.568909 30.371505 BFGS: 96 12:34:07 -933.775348 29.598656 BFGS: 97 12:34:07 -934.629377 30.970558 BFGS: 98 12:34:07 -935.449089 32.975468 BFGS: 99 12:34:08 -936.077218 35.252629 BFGS: 100 12:34:08 -936.522677 37.292841 BFGS: 101 12:34:09 -936.808266 37.875418 BFGS: 102 12:34:09 -937.329041 37.888247 BFGS: 103 12:34:09 -937.648097 36.603888 BFGS: 104 12:34:10 -938.132362 34.413904 BFGS: 105 12:34:10 -938.561125 32.668229 BFGS: 106 12:34:10 -939.023215 31.392736 BFGS: 107 12:34:11 -939.509396 30.377472 BFGS: 108 12:34:11 -940.011319 29.578435 BFGS: 109 12:34:11 -940.513866 28.931603 BFGS: 110 12:34:12 -941.007432 28.412033 BFGS: 111 12:34:12 -941.484520 27.997846 BFGS: 112 12:34:13 -941.939058 27.669825 BFGS: 113 12:34:13 -942.369585 27.413520 BFGS: 114 12:34:13 -942.777727 27.225484 BFGS: 115 12:34:14 -943.164719 27.087314 BFGS: 116 12:34:14 -943.534057 26.994184 BFGS: 117 12:34:15 -943.889343 26.933458 BFGS: 118 12:34:15 -944.234617 26.899220 BFGS: 119 12:34:15 -944.571556 26.883524 BFGS: 120 12:34:16 -944.904328 26.885800 BFGS: 121 12:34:16 -945.232519 26.892338 BFGS: 122 12:34:17 -945.559364 26.909111 BFGS: 123 12:34:17 -945.885616 26.928870 BFGS: 124 12:34:18 -946.212263 26.955121 BFGS: 125 12:34:18 -946.539454 26.980755 BFGS: 126 12:34:18 -946.868191 27.009158 BFGS: 127 12:34:19 -947.197836 27.037082 BFGS: 128 12:34:19 -947.529401 27.066484 BFGS: 129 12:34:20 -947.862615 27.094328 BFGS: 130 12:34:20 -948.198110 27.126031 BFGS: 131 12:34:20 -948.535256 27.155904 BFGS: 132 12:34:21 -948.874754 27.188817 BFGS: 133 12:34:21 -949.215977 27.219218 BFGS: 134 12:34:22 -949.559681 27.255266 BFGS: 135 12:34:22 -949.905042 27.285645 BFGS: 136 12:34:23 -950.253012 27.327850 BFGS: 137 12:34:23 -950.601598 27.355997 BFGS: 138 12:34:24 -950.953469 27.402501 BFGS: 139 12:34:24 -951.305958 27.434813 BFGS: 140 12:34:25 -951.661733 27.482351 BFGS: 141 12:34:25 -952.018140 27.522794 BFGS: 142 12:34:25 -952.377280 27.572038 BFGS: 143 12:34:26 -952.738122 27.617933 BFGS: 144 12:34:26 -953.101567 27.671578 BFGS: 145 12:34:27 -953.466466 27.722600 BFGS: 146 12:34:27 -953.833798 27.780923 BFGS: 147 12:34:28 -954.202878 27.840128 BFGS: 148 12:34:28 -954.573506 27.901291 BFGS: 149 12:34:28 -954.946018 27.964204 BFGS: 150 12:34:29 -955.320818 28.033390 BFGS: 151 12:34:29 -955.697370 28.103385 BFGS: 152 12:34:30 -956.076071 28.179210 BFGS: 153 12:34:30 -956.456261 28.256143 BFGS: 154 12:34:31 -956.838247 28.335786 BFGS: 155 12:34:31 -957.221730 28.417501 BFGS: 156 12:34:32 -957.606697 28.504107 BFGS: 157 12:34:32 -957.993782 28.593239 BFGS: 158 12:34:32 -958.382337 28.687364 BFGS: 159 12:34:33 -958.772785 28.783933 BFGS: 160 12:34:33 -959.164295 28.883186 BFGS: 161 12:34:33 -959.557401 28.986824 BFGS: 162 12:34:34 -959.951898 29.092668 BFGS: 163 12:34:34 -960.348620 29.206793 BFGS: 164 12:34:35 -960.745704 29.319913 BFGS: 165 12:34:35 -961.145231 29.440663 BFGS: 166 12:34:36 -961.543218 29.556041 BFGS: 167 12:34:36 -961.944256 29.681865 BFGS: 168 12:34:37 -962.344948 29.804853 BFGS: 169 12:34:37 -962.748384 29.940255 BFGS: 170 12:34:37 -963.150864 30.068197 BFGS: 171 12:34:38 -963.555990 30.212274 BFGS: 172 12:34:38 -963.958339 30.339268 BFGS: 173 12:34:39 -964.365233 30.492359 BFGS: 174 12:34:39 -964.768358 30.623699 BFGS: 175 12:34:40 -965.176263 30.782463 BFGS: 176 12:34:40 -965.581545 30.925254 BFGS: 177 12:34:40 -965.990222 31.088846 BFGS: 178 12:34:41 -966.396285 31.237518 BFGS: 179 12:34:41 -966.805345 31.400689 BFGS: 180 12:34:42 -967.213273 31.558342 BFGS: 181 12:34:42 -967.624045 31.727315 BFGS: 182 12:34:42 -968.033427 31.892307 BFGS: 183 12:34:43 -968.445151 32.066345 BFGS: 184 12:34:43 -968.855067 32.236547 BFGS: 185 12:34:44 -969.267891 32.414859 BFGS: 186 12:34:44 -969.677538 32.587801 BFGS: 187 12:34:45 -970.091501 32.770633 BFGS: 188 12:34:45 -970.501403 32.945941 BFGS: 189 12:34:46 -970.916657 33.135530 BFGS: 190 12:34:46 -971.325305 33.310049 BFGS: 191 12:34:46 -971.741295 33.499155 BFGS: 192 12:34:47 -972.149124 33.678796 BFGS: 193 12:34:47 -972.566263 33.877605 BFGS: 194 12:34:48 -972.973745 34.059623 BFGS: 195 12:34:48 -973.390206 34.263684 BFGS: 196 12:34:48 -973.799062 34.453093 BFGS: 197 12:34:49 -974.214343 34.661063 BFGS: 198 12:34:49 -974.623833 34.857785 BFGS: 199 12:34:50 -975.037927 35.078629 BFGS: 200 12:34:50 -975.445825 35.274506 BFGS: 201 12:34:51 -975.857148 35.496930 BFGS: 202 12:34:51 -976.263859 35.701573 BFGS: 203 12:34:52 -976.675035 35.940677 BFGS: 204 12:34:52 -977.081424 36.159219 BFGS: 205 12:34:53 -977.493004 36.415167 BFGS: 206 12:34:53 -977.901197 36.648795 BFGS: 207 12:34:53 -978.321476 36.930955 BFGS: 208 12:34:54 -978.743394 37.177846 BFGS: 209 12:34:54 -979.192474 37.497057 BFGS: 210 12:34:55 -979.657304 37.756959 BFGS: 211 12:34:55 -980.184755 38.106810 BFGS: 212 12:34:56 -980.768351 38.366004 BFGS: 213 12:34:56 -981.506376 38.720479 BFGS: 214 12:34:56 -982.429650 38.908046 BFGS: 215 12:34:57 -983.921996 39.121765 BFGS: 216 12:34:57 -986.552010 38.510762 BFGS: 217 12:34:58 -989.592459 36.878172 BFGS: 218 12:34:58 -991.627818 34.362521 BFGS: 219 12:34:59 -992.863053 32.410789 BFGS: 220 12:34:59 -993.832422 30.415914 BFGS: 221 12:35:00 -994.517168 28.565347 BFGS: 222 12:35:00 -994.980260 26.574503 BFGS: 223 12:35:01 -995.189200 25.184020 BFGS: 224 12:35:01 -995.345120 24.177109 BFGS: 225 12:35:01 -995.710444 22.595772 BFGS: 226 12:35:02 -996.212431 21.454168 BFGS: 227 12:35:02 -996.967452 20.501636 BFGS: 228 12:35:03 -998.096435 19.665474 BFGS: 229 12:35:03 -999.857384 18.853959 BFGS: 230 12:35:03 -1001.984840 18.243478 BFGS: 231 12:35:04 -1004.091878 17.847546 BFGS: 232 12:35:04 -1006.193062 17.563698 BFGS: 233 12:35:05 -1008.305601 17.330308 BFGS: 234 12:35:05 -1010.423065 17.122466 BFGS: 235 12:35:05 -1012.572078 16.922932 BFGS: 236 12:35:06 -1014.761914 16.728589 BFGS: 237 12:35:06 -1017.005597 16.534989 BFGS: 238 12:35:07 -1019.302156 16.345859 BFGS: 239 12:35:07 -1021.409455 16.176915 BFGS: 240 12:35:08 -1023.348092 16.026337 BFGS: 241 12:35:08 -1025.150586 15.890456 BFGS: 242 12:35:09 -1026.840591 15.766232 BFGS: 243 12:35:09 -1028.433049 15.654463 BFGS: 244 12:35:09 -1029.942199 15.547676 BFGS: 245 12:35:10 -1031.372084 15.449442 BFGS: 246 12:35:10 -1032.734514 15.357552 BFGS: 247 12:35:11 -1034.031905 15.270868 BFGS: 248 12:35:11 -1035.268250 15.188068 BFGS: 249 12:35:12 -1036.444762 15.107876 BFGS: 250 12:35:13 -1037.565587 15.030631 BFGS: 251 12:35:13 -1038.629969 14.955222 BFGS: 252 12:35:14 -1039.640511 14.879757 BFGS: 253 12:35:14 -1040.594950 14.808236 BFGS: 254 12:35:15 -1041.496251 14.739048 BFGS: 255 12:35:16 -1042.344729 14.668073 BFGS: 256 12:35:16 -1043.139390 14.599250 BFGS: 257 12:35:17 -1043.879417 14.529031 BFGS: 258 12:35:17 -1044.564908 14.458281 BFGS: 259 12:35:18 -1045.195724 14.388206 BFGS: 260 12:35:18 -1045.770045 14.318885 BFGS: 261 12:35:19 -1046.290241 14.247563 BFGS: 262 12:35:20 -1046.753880 14.174080 BFGS: 263 12:35:20 -1047.163398 14.100591 BFGS: 264 12:35:21 -1047.515502 14.024794 BFGS: 265 12:35:21 -1047.813662 13.947759 BFGS: 266 12:35:22 -1048.057042 13.867864 BFGS: 267 12:35:23 -1048.248808 13.786812 BFGS: 268 12:35:23 -1048.389588 13.699643 BFGS: 269 12:35:24 -1048.484277 13.610271 BFGS: 270 12:35:25 -1048.538158 13.513986 BFGS: 271 12:35:25 -1048.562626 13.435812 BFGS: 272 12:35:26 -1048.573293 13.392010 BFGS: 273 12:35:27 -1048.579471 13.380836 BFGS: 274 12:35:27 -1048.583791 13.405232 BFGS: 275 12:35:28 -1048.590085 13.496031 BFGS: 276 12:35:28 -1048.591885 13.534169 BFGS: 277 12:35:29 -1048.593157 13.571763 BFGS: 278 12:35:30 -1048.593659 13.573543 BFGS: 279 12:35:30 -1048.594022 13.563718 BFGS: 280 12:35:31 -1048.594096 13.556195 BFGS: 281 12:35:32 -1048.594178 13.538092 BFGS: 282 12:35:32 -1048.594206 13.533239 BFGS: 283 12:35:33 -1048.594369 13.511987 BFGS: 284 12:35:33 -1048.594648 13.489472 BFGS: 285 12:35:34 -1048.595468 13.447492 BFGS: 286 12:35:34 -1048.597471 13.383951 BFGS: 287 12:35:35 -1048.602810 13.277167 BFGS: 288 12:35:35 -1048.616624 13.101787 BFGS: 289 12:35:36 -1048.652784 12.804507 BFGS: 290 12:35:36 -1048.746582 12.294176 BFGS: 291 12:35:37 -1048.987779 11.732990 BFGS: 292 12:35:38 -1049.590685 12.333340 BFGS: 293 12:35:38 -1050.997507 12.733800 BFGS: 294 12:35:39 -1053.645713 12.141768 BFGS: 295 12:35:39 -1054.613800 11.677617 BFGS: 296 12:35:40 -1055.396804 11.255437 BFGS: 297 12:35:40 -1056.119980 10.835375 BFGS: 298 12:35:41 -1056.824243 10.394194 BFGS: 299 12:35:42 -1057.507709 9.939329 BFGS: 300 12:35:42 -1058.187868 9.455048 BFGS: 301 12:35:43 -1058.849663 8.949317 BFGS: 302 12:35:43 -1059.503623 8.417282 BFGS: 303 12:35:44 -1060.139597 7.861408 BFGS: 304 12:35:45 -1060.753267 7.287825 BFGS: 305 12:35:45 -1061.340096 6.701008 BFGS: 306 12:35:46 -1061.892045 6.106683 BFGS: 307 12:35:47 -1062.410219 5.503686 BFGS: 308 12:35:47 -1062.891420 4.893042 BFGS: 309 12:35:48 -1063.322378 4.303407 BFGS: 310 12:35:49 -1063.718297 3.823391 BFGS: 311 12:35:49 -1064.064056 3.660542 BFGS: 312 12:35:50 -1064.366233 3.497560 BFGS: 313 12:35:50 -1064.618508 3.332859 BFGS: 314 12:35:51 -1064.822609 3.169274 BFGS: 315 12:35:52 -1064.979341 3.008016 BFGS: 316 12:35:52 -1065.091926 2.850485 BFGS: 317 12:35:53 -1065.165381 2.698321 BFGS: 318 12:35:54 -1065.209127 2.555065 BFGS: 319 12:35:54 -1065.230697 2.470434 BFGS: 320 12:35:55 -1065.241045 2.535713 BFGS: 321 12:35:55 -1065.242669 2.545819 BFGS: 322 12:35:56 -1065.256215 2.581826 BFGS: 323 12:35:56 -1065.271452 2.606528 BFGS: 324 12:35:57 -1065.307081 2.719979 BFGS: 325 12:35:57 -1065.366908 2.858868 BFGS: 326 12:35:58 -1065.462755 3.093491 BFGS: 327 12:35:58 -1065.591133 3.274768 BFGS: 328 12:35:59 -1065.750251 3.461794 BFGS: 329 12:35:59 -1065.928637 3.624132 BFGS: 330 12:36:00 -1066.123270 3.776092 BFGS: 331 12:36:00 -1066.329032 3.917244 BFGS: 332 12:36:01 -1066.541914 4.046098 BFGS: 333 12:36:01 -1066.763688 4.169471 BFGS: 334 12:36:02 -1066.990143 4.285108 BFGS: 335 12:36:02 -1067.221003 4.392892 BFGS: 336 12:36:03 -1067.449850 4.500686 BFGS: 337 12:36:03 -1067.686874 4.610296 BFGS: 338 12:36:04 -1067.922929 4.715265 BFGS: 339 12:36:04 -1068.165565 4.821888 BFGS: 340 12:36:05 -1068.408376 4.924517 BFGS: 341 12:36:06 -1068.651648 5.025778 BFGS: 342 12:36:06 -1068.894300 5.124831 BFGS: 343 12:36:07 -1069.136559 5.222066 BFGS: 344 12:36:08 -1069.375531 5.314600 BFGS: 345 12:36:08 -1069.614055 5.408319 BFGS: 346 12:36:09 -1069.851699 5.498814 BFGS: 347 12:36:09 -1070.091158 5.588600 BFGS: 348 12:36:09 -1070.331016 5.675778 BFGS: 349 12:36:10 -1070.569826 5.760562 BFGS: 350 12:36:10 -1070.809659 5.843405 BFGS: 351 12:36:11 -1071.050045 5.923830 BFGS: 352 12:36:11 -1071.291029 6.001763 BFGS: 353 12:36:12 -1071.527672 6.074205 BFGS: 354 12:36:12 -1071.768125 6.149308 BFGS: 355 12:36:13 -1072.006161 6.219475 BFGS: 356 12:36:13 -1072.247464 6.287853 BFGS: 357 12:36:14 -1072.491482 6.352966 BFGS: 358 12:36:14 -1072.736688 6.414489 BFGS: 359 12:36:15 -1072.983535 6.474730 BFGS: 360 12:36:15 -1073.227518 6.527238 BFGS: 361 12:36:16 -1073.476579 6.579215 BFGS: 362 12:36:17 -1073.726006 6.626325 BFGS: 363 12:36:17 -1073.977130 6.669787 BFGS: 364 12:36:18 -1074.229103 6.709027 BFGS: 365 12:36:18 -1074.479405 6.743298 BFGS: 366 12:36:19 -1074.733125 6.773741 BFGS: 367 12:36:19 -1074.986065 6.803051 BFGS: 368 12:36:20 -1075.239093 7.009055 BFGS: 369 12:36:20 -1075.490945 7.220996 BFGS: 370 12:36:21 -1075.740753 7.450489 BFGS: 371 12:36:21 -1075.988579 7.693327 BFGS: 372 12:36:21 -1076.227828 7.945665 BFGS: 373 12:36:22 -1076.464755 8.220629 BFGS: 374 12:36:22 -1076.691168 8.517091 BFGS: 375 12:36:23 -1076.906265 8.841017 BFGS: 376 12:36:23 -1077.104743 9.196626 BFGS: 377 12:36:24 -1077.283019 9.592574 BFGS: 378 12:36:24 -1077.433661 10.031571 BFGS: 379 12:36:24 -1077.565963 10.550188 BFGS: 380 12:36:25 -1077.685381 10.971207 BFGS: 381 12:36:25 -1077.940686 11.509074 BFGS: 382 12:36:26 -1078.663588 12.414814 BFGS: 383 12:36:26 -1080.093587 13.439319 BFGS: 384 12:36:26 -1081.875691 14.072524 BFGS: 385 12:36:27 -1083.980737 14.389453 BFGS: 386 12:36:27 -1086.378219 14.402035 BFGS: 387 12:36:28 -1089.041917 14.157632 BFGS: 388 12:36:28 -1091.747248 13.692591 BFGS: 389 12:36:28 -1094.058952 13.186974 BFGS: 390 12:36:29 -1096.645019 12.515461 BFGS: 391 12:36:29 -1098.538885 11.961064 BFGS: 392 12:36:30 -1100.836921 11.248032 BFGS: 393 12:36:30 -1102.210226 10.778758 BFGS: 394 12:36:30 -1104.483248 10.492780 BFGS: 395 12:36:31 -1105.516336 10.516303 BFGS: 396 12:36:31 -1107.414579 10.228801 BFGS: 397 12:36:32 -1108.487728 10.194019 BFGS: 398 12:36:32 -1109.993321 9.945373 BFGS: 399 12:36:32 -1111.287150 9.769563 BFGS: 400 12:36:33 -1113.094855 9.242083 BFGS: 401 12:36:33 -1114.954019 9.009580 BFGS: 402 12:36:34 -1116.485630 9.167947 BFGS: 403 12:36:34 -1116.769057 8.794410 BFGS: 404 12:36:34 -1116.989862 8.898077 BFGS: 405 12:36:35 -1117.157808 8.765482 BFGS: 406 12:36:35 -1117.307557 8.855786 BFGS: 407 12:36:36 -1117.415006 8.796211 BFGS: 408 12:36:36 -1117.513895 8.862633 BFGS: 409 12:36:37 -1117.570750 8.804250 BFGS: 410 12:36:37 -1117.619567 8.849788 BFGS: 411 12:36:37 -1117.654401 8.889570 BFGS: 412 12:36:38 -1117.677491 8.884052 BFGS: 413 12:36:38 -1117.687938 8.908470 BFGS: 414 12:36:39 -1117.693564 8.862215 BFGS: 415 12:36:39 -1117.696722 8.808181 BFGS: 416 12:36:40 -1117.699204 8.725895 BFGS: 417 12:36:40 -1117.700425 8.661836 BFGS: 418 12:36:41 -1117.701110 8.628820 BFGS: 419 12:36:41 -1117.701408 8.606169 BFGS: 420 12:36:42 -1117.701616 8.597032 BFGS: 421 12:36:42 -1117.701787 8.587979 BFGS: 422 12:36:42 -1117.702536 8.572240 BFGS: 423 12:36:43 -1117.704148 8.546538 BFGS: 424 12:36:43 -1117.707779 8.517017 BFGS: 425 12:36:44 -1117.711714 8.497949 BFGS: 426 12:36:44 -1117.716013 8.485956 BFGS: 427 12:36:45 -1117.720571 8.477914 BFGS: 428 12:36:45 -1117.725287 8.472789 BFGS: 429 12:36:46 -1117.730076 8.469817 BFGS: 430 12:36:46 -1117.734864 8.468554 BFGS: 431 12:36:47 -1117.739584 8.468658 BFGS: 432 12:36:47 -1117.744183 8.469877 BFGS: 433 12:36:47 -1117.748613 8.472015 BFGS: 434 12:36:48 -1117.752839 8.474918 BFGS: 435 12:36:48 -1117.756829 8.478466 BFGS: 436 12:36:49 -1117.760559 8.482567 BFGS: 437 12:36:49 -1117.764012 8.487152 BFGS: 438 12:36:50 -1117.767173 8.492165 BFGS: 439 12:36:50 -1117.770031 8.497567 BFGS: 440 12:36:51 -1117.772576 8.503326 BFGS: 441 12:36:51 -1117.774803 8.509418 BFGS: 442 12:36:51 -1117.776705 8.515826 BFGS: 443 12:36:52 -1117.778279 8.522537 BFGS: 444 12:36:52 -1117.779522 8.529541 BFGS: 445 12:36:53 -1117.780433 8.536833 BFGS: 446 12:36:53 -1117.781013 8.544412 BFGS: 447 12:36:54 -1117.781270 8.552286 BFGS: 448 12:36:54 -1117.781302 8.554360 BFGS: 449 12:36:55 -1117.781315 8.556308 BFGS: 450 12:36:55 -1117.781317 8.556321 BFGS: 451 12:36:55 -1117.781321 8.555692 BFGS: 452 12:36:56 -1117.781322 8.555189 BFGS: 453 12:36:56 -1117.781322 8.554562 BFGS: 454 12:36:56 -1117.781323 8.553842 BFGS: 455 12:36:57 -1117.781326 8.552414 BFGS: 456 12:36:57 -1117.781332 8.550148 BFGS: 457 12:36:58 -1117.781349 8.546335 BFGS: 458 12:36:58 -1117.781393 8.540111 BFGS: 459 12:36:58 -1117.781508 8.529901 BFGS: 460 12:36:59 -1117.781809 8.513171 BFGS: 461 12:36:59 -1117.782598 8.485653 BFGS: 462 12:36:59 -1117.784671 8.440079 BFGS: 463 12:37:00 -1117.790099 8.361753 BFGS: 464 12:37:00 -1117.803573 8.238707 BFGS: 465 12:37:01 -1117.830222 8.088910 BFGS: 466 12:37:01 -1117.878378 8.041796 BFGS: 467 12:37:01 -1117.958314 8.065771 BFGS: 468 12:37:02 -1118.081344 8.065087 BFGS: 469 12:37:02 -1118.258697 8.028981 BFGS: 470 12:37:02 -1118.509888 7.944993 BFGS: 471 12:37:03 -1118.809402 7.816342 BFGS: 472 12:37:03 -1119.137314 7.652149 BFGS: 473 12:37:04 -1119.488587 7.462656 BFGS: 474 12:37:04 -1119.872089 7.233873 BFGS: 475 12:37:04 -1120.279219 6.977775 BFGS: 476 12:37:05 -1120.709233 6.692908 BFGS: 477 12:37:05 -1121.149616 6.393509 BFGS: 478 12:37:06 -1121.616641 6.054153 BFGS: 479 12:37:06 -1122.090968 5.694922 BFGS: 480 12:37:06 -1122.576664 5.353898 BFGS: 481 12:37:07 -1123.064908 4.994051 BFGS: 482 12:37:07 -1123.558488 4.583169 BFGS: 483 12:37:07 -1124.045617 4.137296 BFGS: 484 12:37:08 -1124.536690 3.619832 BFGS: 485 12:37:08 -1125.024287 3.028407 BFGS: 486 12:37:08 -1125.508144 2.336385 BFGS: 487 12:37:09 -1125.999498 1.401533 BFGS: 488 12:37:09 -1126.303016 0.565523 BFGS: 489 12:37:09 -1126.344757 0.492503 BFGS: 490 12:37:10 -1126.349851 0.318077 BFGS: 491 12:37:10 -1126.353714 0.152601 BFGS: 492 12:37:10 -1126.355062 0.138006 BFGS: 493 12:37:11 -1126.356585 0.084262 BFGS: 494 12:37:11 -1126.357116 0.041750 BFGS: 495 12:37:11 -1126.357214 0.013805 BFGS: 496 12:37:12 -1126.357222 0.003765 BFGS: 497 12:37:12 -1126.357223 0.000983 BFGS: 498 12:37:13 -1126.357223 0.000241 BFGS: 499 12:37:13 -1126.357223 0.000034 BFGS: 500 12:37:13 -1126.357223 0.000006 BFGS: 501 12:37:14 -1126.357223 0.000001 BFGS: 502 12:37:14 -1126.357223 0.000000 BFGS: 503 12:37:14 -1126.357223 0.000000 BFGS: 504 12:37:15 -1126.357223 0.000000 BFGS: 505 12:37:15 -1126.357223 0.000000 Minimization converged after 505 steps. Maximum force component: 4.954685686151278e-09 eV/Angstrom Maximum stress component: 3.798339066515402e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.28096726 0.21034928 0.25 ] [0.78965072 0.07061799 0.25 ] [0.92938201 0.71903274 0.25 ] [0.71903274 0.78965072 0.75 ] [0.21034928 0.92938201 0.75 ] [0.07061799 0.28096726 0.75 ] [0.61504243 0.53757167 0.08934122] [0.46242833 0.07747077 0.08934122] [0.92252923 0.38495757 0.08934122] [0.38495757 0.46242833 0.58934122] [0.53757167 0.92252923 0.58934122] [0.07747077 0.61504243 0.58934122] [0.38495757 0.46242833 0.91065878] [0.53757167 0.92252923 0.91065878] [0.07747077 0.61504243 0.91065878] [0.61504243 0.53757167 0.41065878] [0.46242833 0.07747077 0.41065878] [0.92252923 0.38495757 0.41065878] [0.33333333 0.66666667 0.40619804] [0.66666667 0.33333333 0.90619804] [0.66666667 0.33333333 0.59380196] [0.33333333 0.66666667 0.09380196] [0.51210798 0.65326675 0.25 ] [0.34673325 0.85884123 0.25 ] [0.14115877 0.48789202 0.25 ] [0.48789202 0.34673325 0.75 ] [0.65326675 0.14115877 0.75 ] [0.85884123 0.51210798 0.75 ] [0.17478919 0.21663358 0.06815612] [0.78336642 0.95815561 0.06815612] [0.04184439 0.82521081 0.06815612] [0.82521081 0.78336642 0.56815612] [0.21663358 0.04184439 0.56815612] [0.95815561 0.17478919 0.56815612] [0.82521081 0.78336642 0.93184388] [0.21663358 0.04184439 0.93184388] [0.95815561 0.17478919 0.93184388] [0.17478919 0.21663358 0.43184388] [0.78336642 0.95815561 0.43184388] [0.04184439 0.82521081 0.43184388]] cellpar = Cell([[7.073528635760816, -0.13604492222105605, 4.882825987774415e-35], [-3.418945959181101, 6.193877954075998, -1.361473257528264e-36], [-1.6554914600680406e-34, -5.957006237756543e-35, 13.703093663275991]]) forces = [[ 2.73300436e-09 -1.13201764e-09 -3.60327829e-30] [-3.86146146e-10 2.93286002e-09 3.60327829e-30] [-2.34685821e-09 -1.80084238e-09 -7.20655658e-30] [-2.73300436e-09 1.13201764e-09 -7.20655658e-30] [ 3.86146146e-10 -2.93286002e-09 -1.44131132e-29] [ 2.34685821e-09 1.80084238e-09 2.28994424e-44] [-1.55423169e-09 3.14358705e-09 2.42202852e-10] [-1.94531040e-09 -2.91779765e-09 2.42202852e-10] [ 3.49954209e-09 -2.25789396e-10 2.42202852e-10] [ 1.55423169e-09 -3.14358705e-09 2.42202852e-10] [ 1.94531040e-09 2.91779765e-09 2.42202852e-10] [-3.49954209e-09 2.25789396e-10 2.42202852e-10] [ 1.55423169e-09 -3.14358705e-09 -2.42202852e-10] [ 1.94531040e-09 2.91779765e-09 -2.42202852e-10] [-3.49954209e-09 2.25789396e-10 -2.42202852e-10] [-1.55423169e-09 3.14358705e-09 -2.42202852e-10] [-1.94531040e-09 -2.91779765e-09 -2.42202852e-10] [ 3.49954209e-09 -2.25789396e-10 -2.42202852e-10] [ 4.96263059e-45 1.78571875e-45 -4.10774646e-10] [ 2.97601611e-29 -5.72376109e-31 -4.10774646e-10] [ 2.97601611e-29 -5.72376109e-31 4.10774646e-10] [-4.96263059e-45 -1.78571875e-45 4.10774646e-10] [-2.15796687e-09 -4.47527547e-09 -1.44131132e-29] [ 4.95468569e-09 3.68783604e-10 3.58861454e-44] [-2.79671881e-09 4.10649187e-09 2.88262263e-29] [ 2.15796687e-09 4.47527547e-09 1.44131132e-29] [-4.95468569e-09 -3.68783604e-10 -3.58861454e-44] [ 2.79671881e-09 -4.10649187e-09 -2.88262263e-29] [-2.53750075e-09 -9.14224891e-10 2.22494697e-10] [ 2.06049235e-09 -1.74042766e-09 2.22494697e-10] [ 4.77008393e-10 2.65465256e-09 2.22494697e-10] [ 2.53750075e-09 9.14224891e-10 2.22494697e-10] [-2.06049235e-09 1.74042766e-09 2.22494697e-10] [-4.77008393e-10 -2.65465256e-09 2.22494697e-10] [ 2.53750075e-09 9.14224891e-10 -2.22494697e-10] [-2.06049235e-09 1.74042766e-09 -2.22494697e-10] [-4.77008393e-10 -2.65465256e-09 -2.22494697e-10] [-2.53750075e-09 -9.14224891e-10 -2.22494697e-10] [ 2.06049235e-09 -1.74042766e-09 -2.22494697e-10] [ 4.77008393e-10 2.65465256e-09 -2.22494697e-10]] stress = [ 3.79833907e-11 3.79833907e-11 -1.94073740e-11 -7.59871793e-32 4.19440069e-32 3.72295414e-26] energy per atom = -28.15893057428453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0