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 17:08:31 -497.468667 131.9636 BFGS: 1 17:08:31 -588.867201 76.8385 BFGS: 2 17:08:31 -618.579703 66.7146 BFGS: 3 17:08:31 -644.321557 61.3794 BFGS: 4 17:08:31 -667.853691 43.1937 BFGS: 5 17:08:31 -686.286170 32.1314 BFGS: 6 17:08:31 -697.750823 25.6656 BFGS: 7 17:08:31 -707.496419 19.2039 BFGS: 8 17:08:31 -714.703819 14.7485 BFGS: 9 17:08:31 -719.494122 11.5095 BFGS: 10 17:08:31 -723.325494 9.3949 BFGS: 11 17:08:31 -726.198318 7.9927 BFGS: 12 17:08:31 -728.573057 6.9187 BFGS: 13 17:08:31 -730.594730 6.0934 BFGS: 14 17:08:31 -732.401029 5.4695 BFGS: 15 17:08:32 -734.062472 4.9816 BFGS: 16 17:08:32 -735.636813 4.6088 BFGS: 17 17:08:32 -737.158838 4.3192 BFGS: 18 17:08:32 -738.658747 4.3769 BFGS: 19 17:08:32 -740.162378 4.6050 BFGS: 20 17:08:32 -741.687380 4.8336 BFGS: 21 17:08:32 -743.243770 5.0648 BFGS: 22 17:08:32 -744.841970 5.3088 BFGS: 23 17:08:32 -746.480218 5.5611 BFGS: 24 17:08:32 -748.152764 5.8136 BFGS: 25 17:08:32 -749.855241 6.0716 BFGS: 26 17:08:32 -751.587568 6.3323 BFGS: 27 17:08:32 -753.342219 6.5964 BFGS: 28 17:08:32 -755.111103 6.8613 BFGS: 29 17:08:32 -756.884356 7.1271 BFGS: 30 17:08:32 -758.658397 7.3890 BFGS: 31 17:08:32 -760.425406 7.6392 BFGS: 32 17:08:32 -762.196566 7.8783 BFGS: 33 17:08:32 -763.971120 8.1090 BFGS: 34 17:08:32 -765.770097 8.3205 BFGS: 35 17:08:32 -767.567603 8.5138 BFGS: 36 17:08:32 -769.344887 8.6859 BFGS: 37 17:08:32 -771.012035 8.8361 BFGS: 38 17:08:33 -772.778069 8.8929 BFGS: 39 17:08:33 -774.346540 8.9455 BFGS: 40 17:08:33 -775.863875 8.9508 BFGS: 41 17:08:33 -777.359833 8.9294 BFGS: 42 17:08:33 -778.858886 8.8897 BFGS: 43 17:08:33 -780.376859 8.8275 BFGS: 44 17:08:33 -781.927527 8.7568 BFGS: 45 17:08:33 -783.521739 8.6722 BFGS: 46 17:08:33 -785.169264 8.5700 BFGS: 47 17:08:33 -786.878173 8.4528 BFGS: 48 17:08:33 -788.648848 8.3272 BFGS: 49 17:08:34 -790.470487 8.1788 BFGS: 50 17:08:34 -792.317619 8.0197 BFGS: 51 17:08:34 -794.178233 7.8402 BFGS: 52 17:08:34 -796.065976 7.7632 BFGS: 53 17:08:34 -797.981727 7.9032 BFGS: 54 17:08:34 -799.991503 8.1554 BFGS: 55 17:08:34 -802.000395 8.3741 BFGS: 56 17:08:34 -804.251552 8.5347 BFGS: 57 17:08:34 -806.496261 8.7140 BFGS: 58 17:08:34 -809.222563 9.1890 BFGS: 59 17:08:34 -811.884979 9.5695 BFGS: 60 17:08:34 -814.239805 10.2279 BFGS: 61 17:08:34 -817.925117 10.2680 BFGS: 62 17:08:34 -821.620754 10.5533 BFGS: 63 17:08:34 -825.519258 10.9342 BFGS: 64 17:08:34 -832.042093 12.0944 BFGS: 65 17:08:34 -837.586091 12.9253 BFGS: 66 17:08:34 -842.978281 13.4521 BFGS: 67 17:08:34 -848.349623 13.9455 BFGS: 68 17:08:34 -853.599955 14.3848 BFGS: 69 17:08:34 -858.622519 14.7489 BFGS: 70 17:08:35 -863.312066 15.0252 BFGS: 71 17:08:35 -867.602833 15.2065 BFGS: 72 17:08:35 -871.490230 15.3093 BFGS: 73 17:08:35 -875.025843 17.0898 BFGS: 74 17:08:35 -878.297501 19.1339 BFGS: 75 17:08:35 -881.394264 21.2116 BFGS: 76 17:08:35 -884.394451 23.2830 BFGS: 77 17:08:35 -887.360996 25.3091 BFGS: 78 17:08:35 -890.344458 27.2553 BFGS: 79 17:08:35 -893.375094 29.0953 BFGS: 80 17:08:35 -896.471848 30.8028 BFGS: 81 17:08:35 -899.630770 32.3778 BFGS: 82 17:08:35 -902.765988 33.9149 BFGS: 83 17:08:35 -905.879218 35.3674 BFGS: 84 17:08:35 -908.919286 36.7102 BFGS: 85 17:08:36 -911.854699 37.8965 BFGS: 86 17:08:36 -914.637989 38.8699 BFGS: 87 17:08:36 -917.258480 39.5799 BFGS: 88 17:08:36 -919.709114 39.9566 BFGS: 89 17:08:36 -922.005190 39.9242 BFGS: 90 17:08:36 -924.138304 39.3732 BFGS: 91 17:08:36 -926.053938 38.0633 BFGS: 92 17:08:36 -927.461601 35.6127 BFGS: 93 17:08:36 -928.458269 34.4500 BFGS: 94 17:08:36 -930.886381 31.9351 BFGS: 95 17:08:36 -932.568909 30.3715 BFGS: 96 17:08:36 -933.775348 29.5987 BFGS: 97 17:08:36 -934.629377 30.9706 BFGS: 98 17:08:36 -935.449089 32.9755 BFGS: 99 17:08:36 -936.077218 35.2526 BFGS: 100 17:08:37 -936.522677 37.2928 BFGS: 101 17:08:37 -936.808266 37.8754 BFGS: 102 17:08:37 -937.329041 37.8882 BFGS: 103 17:08:37 -937.648097 36.6039 BFGS: 104 17:08:37 -938.132362 34.4139 BFGS: 105 17:08:37 -938.561125 32.6682 BFGS: 106 17:08:37 -939.023215 31.3927 BFGS: 107 17:08:37 -939.509396 30.3775 BFGS: 108 17:08:37 -940.011319 29.5784 BFGS: 109 17:08:37 -940.513866 28.9316 BFGS: 110 17:08:37 -941.007432 28.4120 BFGS: 111 17:08:38 -941.484520 27.9978 BFGS: 112 17:08:38 -941.939058 27.6698 BFGS: 113 17:08:38 -942.369585 27.4135 BFGS: 114 17:08:38 -942.777727 27.2255 BFGS: 115 17:08:38 -943.164719 27.0873 BFGS: 116 17:08:38 -943.534057 26.9942 BFGS: 117 17:08:38 -943.889343 26.9335 BFGS: 118 17:08:38 -944.234617 26.8992 BFGS: 119 17:08:39 -944.571556 26.8835 BFGS: 120 17:08:39 -944.904328 26.8858 BFGS: 121 17:08:39 -945.232519 26.8923 BFGS: 122 17:08:39 -945.559364 26.9091 BFGS: 123 17:08:39 -945.885616 26.9289 BFGS: 124 17:08:39 -946.212263 26.9551 BFGS: 125 17:08:39 -946.539454 26.9808 BFGS: 126 17:08:39 -946.868191 27.0092 BFGS: 127 17:08:39 -947.197836 27.0371 BFGS: 128 17:08:39 -947.529401 27.0665 BFGS: 129 17:08:40 -947.862615 27.0943 BFGS: 130 17:08:40 -948.198110 27.1260 BFGS: 131 17:08:40 -948.535256 27.1559 BFGS: 132 17:08:40 -948.874754 27.1888 BFGS: 133 17:08:40 -949.215977 27.2192 BFGS: 134 17:08:40 -949.559681 27.2553 BFGS: 135 17:08:40 -949.905042 27.2856 BFGS: 136 17:08:40 -950.253012 27.3278 BFGS: 137 17:08:40 -950.601598 27.3560 BFGS: 138 17:08:40 -950.953469 27.4025 BFGS: 139 17:08:40 -951.305958 27.4348 BFGS: 140 17:08:41 -951.661733 27.4824 BFGS: 141 17:08:41 -952.018140 27.5228 BFGS: 142 17:08:41 -952.377280 27.5720 BFGS: 143 17:08:41 -952.738122 27.6179 BFGS: 144 17:08:41 -953.101567 27.6716 BFGS: 145 17:08:41 -953.466466 27.7226 BFGS: 146 17:08:41 -953.833798 27.7809 BFGS: 147 17:08:41 -954.202878 27.8401 BFGS: 148 17:08:41 -954.573506 27.9013 BFGS: 149 17:08:41 -954.946018 27.9642 BFGS: 150 17:08:41 -955.320818 28.0334 BFGS: 151 17:08:41 -955.697370 28.1034 BFGS: 152 17:08:42 -956.076071 28.1792 BFGS: 153 17:08:42 -956.456261 28.2561 BFGS: 154 17:08:42 -956.838247 28.3358 BFGS: 155 17:08:42 -957.221730 28.4175 BFGS: 156 17:08:42 -957.606697 28.5041 BFGS: 157 17:08:42 -957.993782 28.5932 BFGS: 158 17:08:42 -958.382337 28.6874 BFGS: 159 17:08:42 -958.772785 28.7839 BFGS: 160 17:08:42 -959.164295 28.8832 BFGS: 161 17:08:42 -959.557401 28.9868 BFGS: 162 17:08:42 -959.951898 29.0927 BFGS: 163 17:08:42 -960.348620 29.2068 BFGS: 164 17:08:42 -960.745704 29.3199 BFGS: 165 17:08:43 -961.145231 29.4407 BFGS: 166 17:08:43 -961.543218 29.5560 BFGS: 167 17:08:43 -961.944256 29.6819 BFGS: 168 17:08:43 -962.344948 29.8049 BFGS: 169 17:08:43 -962.748384 29.9403 BFGS: 170 17:08:43 -963.150864 30.0682 BFGS: 171 17:08:43 -963.555990 30.2123 BFGS: 172 17:08:43 -963.958339 30.3393 BFGS: 173 17:08:43 -964.365233 30.4924 BFGS: 174 17:08:43 -964.768358 30.6237 BFGS: 175 17:08:43 -965.176263 30.7825 BFGS: 176 17:08:43 -965.581545 30.9253 BFGS: 177 17:08:44 -965.990222 31.0888 BFGS: 178 17:08:44 -966.396285 31.2375 BFGS: 179 17:08:44 -966.805345 31.4007 BFGS: 180 17:08:44 -967.213273 31.5583 BFGS: 181 17:08:44 -967.624045 31.7273 BFGS: 182 17:08:44 -968.033427 31.8923 BFGS: 183 17:08:44 -968.445151 32.0663 BFGS: 184 17:08:44 -968.855067 32.2365 BFGS: 185 17:08:44 -969.267891 32.4149 BFGS: 186 17:08:44 -969.677538 32.5878 BFGS: 187 17:08:44 -970.091501 32.7706 BFGS: 188 17:08:45 -970.501403 32.9459 BFGS: 189 17:08:45 -970.916657 33.1355 BFGS: 190 17:08:45 -971.325305 33.3100 BFGS: 191 17:08:45 -971.741295 33.4992 BFGS: 192 17:08:45 -972.149124 33.6788 BFGS: 193 17:08:45 -972.566263 33.8776 BFGS: 194 17:08:45 -972.973745 34.0596 BFGS: 195 17:08:45 -973.390206 34.2637 BFGS: 196 17:08:45 -973.799062 34.4531 BFGS: 197 17:08:45 -974.214343 34.6611 BFGS: 198 17:08:46 -974.623833 34.8578 BFGS: 199 17:08:46 -975.037927 35.0786 BFGS: 200 17:08:46 -975.445825 35.2745 BFGS: 201 17:08:46 -975.857148 35.4969 BFGS: 202 17:08:46 -976.263859 35.7016 BFGS: 203 17:08:46 -976.675035 35.9407 BFGS: 204 17:08:46 -977.081424 36.1592 BFGS: 205 17:08:46 -977.493004 36.4152 BFGS: 206 17:08:46 -977.901197 36.6488 BFGS: 207 17:08:47 -978.321476 36.9310 BFGS: 208 17:08:47 -978.743394 37.1778 BFGS: 209 17:08:47 -979.192474 37.4971 BFGS: 210 17:08:47 -979.657304 37.7570 BFGS: 211 17:08:47 -980.184755 38.1068 BFGS: 212 17:08:47 -980.768351 38.3660 BFGS: 213 17:08:47 -981.506376 38.7205 BFGS: 214 17:08:47 -982.429650 38.9080 BFGS: 215 17:08:47 -983.921996 39.1218 BFGS: 216 17:08:48 -986.552010 38.5108 BFGS: 217 17:08:48 -989.592459 36.8782 BFGS: 218 17:08:48 -991.627818 34.3625 BFGS: 219 17:08:48 -992.863053 32.4108 BFGS: 220 17:08:48 -993.832422 30.4159 BFGS: 221 17:08:48 -994.517168 28.5653 BFGS: 222 17:08:48 -994.980260 26.5745 BFGS: 223 17:08:48 -995.189200 25.1840 BFGS: 224 17:08:48 -995.345120 24.1771 BFGS: 225 17:08:48 -995.710444 22.5958 BFGS: 226 17:08:49 -996.212431 21.4542 BFGS: 227 17:08:49 -996.967452 20.5016 BFGS: 228 17:08:49 -998.096435 19.6655 BFGS: 229 17:08:49 -999.857384 18.8540 BFGS: 230 17:08:49 -1001.984840 18.2435 BFGS: 231 17:08:49 -1004.091878 17.8475 BFGS: 232 17:08:49 -1006.193062 17.5637 BFGS: 233 17:08:49 -1008.305601 17.3303 BFGS: 234 17:08:49 -1010.423065 17.1225 BFGS: 235 17:08:49 -1012.572078 16.9229 BFGS: 236 17:08:50 -1014.761914 16.7286 BFGS: 237 17:08:50 -1017.005597 16.5350 BFGS: 238 17:08:50 -1019.302156 16.3459 BFGS: 239 17:08:50 -1021.409455 16.1769 BFGS: 240 17:08:50 -1023.348092 16.0263 BFGS: 241 17:08:50 -1025.150586 15.8905 BFGS: 242 17:08:50 -1026.840591 15.7662 BFGS: 243 17:08:50 -1028.433049 15.6545 BFGS: 244 17:08:51 -1029.942199 15.5477 BFGS: 245 17:08:51 -1031.372084 15.4494 BFGS: 246 17:08:51 -1032.734514 15.3576 BFGS: 247 17:08:51 -1034.031905 15.2709 BFGS: 248 17:08:51 -1035.268250 15.1881 BFGS: 249 17:08:51 -1036.444762 15.1079 BFGS: 250 17:08:51 -1037.565587 15.0306 BFGS: 251 17:08:51 -1038.629969 14.9552 BFGS: 252 17:08:52 -1039.640511 14.8798 BFGS: 253 17:08:52 -1040.594950 14.8082 BFGS: 254 17:08:52 -1041.496251 14.7390 BFGS: 255 17:08:52 -1042.344729 14.6681 BFGS: 256 17:08:52 -1043.139390 14.5992 BFGS: 257 17:08:52 -1043.879417 14.5290 BFGS: 258 17:08:52 -1044.564908 14.4583 BFGS: 259 17:08:52 -1045.195724 14.3882 BFGS: 260 17:08:52 -1045.770045 14.3189 BFGS: 261 17:08:52 -1046.290241 14.2476 BFGS: 262 17:08:52 -1046.753880 14.1741 BFGS: 263 17:08:53 -1047.163398 14.1006 BFGS: 264 17:08:53 -1047.515502 14.0248 BFGS: 265 17:08:53 -1047.813662 13.9478 BFGS: 266 17:08:53 -1048.057042 13.8679 BFGS: 267 17:08:53 -1048.248808 13.7868 BFGS: 268 17:08:53 -1048.389588 13.6996 BFGS: 269 17:08:53 -1048.484277 13.6103 BFGS: 270 17:08:53 -1048.538158 13.5140 BFGS: 271 17:08:53 -1048.562626 13.4358 BFGS: 272 17:08:53 -1048.573293 13.3920 BFGS: 273 17:08:53 -1048.579471 13.3808 BFGS: 274 17:08:53 -1048.583791 13.4052 BFGS: 275 17:08:53 -1048.590085 13.4960 BFGS: 276 17:08:53 -1048.591885 13.5342 BFGS: 277 17:08:54 -1048.593157 13.5718 BFGS: 278 17:08:54 -1048.593659 13.5735 BFGS: 279 17:08:54 -1048.594022 13.5637 BFGS: 280 17:08:54 -1048.594096 13.5562 BFGS: 281 17:08:54 -1048.594178 13.5381 BFGS: 282 17:08:54 -1048.594206 13.5332 BFGS: 283 17:08:54 -1048.594369 13.5120 BFGS: 284 17:08:54 -1048.594648 13.4895 BFGS: 285 17:08:54 -1048.595468 13.4475 BFGS: 286 17:08:54 -1048.597471 13.3840 BFGS: 287 17:08:54 -1048.602810 13.2772 BFGS: 288 17:08:54 -1048.616624 13.1018 BFGS: 289 17:08:54 -1048.652784 12.8045 BFGS: 290 17:08:54 -1048.746582 12.2942 BFGS: 291 17:08:54 -1048.987779 11.7330 BFGS: 292 17:08:54 -1049.590685 12.3333 BFGS: 293 17:08:55 -1050.997507 12.7338 BFGS: 294 17:08:55 -1053.645713 12.1418 BFGS: 295 17:08:55 -1054.613800 11.6776 BFGS: 296 17:08:55 -1055.396804 11.2554 BFGS: 297 17:08:55 -1056.119980 10.8354 BFGS: 298 17:08:55 -1056.824243 10.3942 BFGS: 299 17:08:55 -1057.507709 9.9393 BFGS: 300 17:08:55 -1058.187868 9.4550 BFGS: 301 17:08:55 -1058.849663 8.9493 BFGS: 302 17:08:55 -1059.503623 8.4173 BFGS: 303 17:08:55 -1060.139597 7.8614 BFGS: 304 17:08:55 -1060.753267 7.2878 BFGS: 305 17:08:55 -1061.340096 6.7010 BFGS: 306 17:08:55 -1061.892045 6.1067 BFGS: 307 17:08:56 -1062.410219 5.5037 BFGS: 308 17:08:56 -1062.891420 4.8930 BFGS: 309 17:08:56 -1063.322378 4.3034 BFGS: 310 17:08:56 -1063.718297 3.8234 BFGS: 311 17:08:56 -1064.064056 3.6605 BFGS: 312 17:08:56 -1064.366233 3.4976 BFGS: 313 17:08:56 -1064.618508 3.3329 BFGS: 314 17:08:56 -1064.822609 3.1693 BFGS: 315 17:08:56 -1064.979341 3.0080 BFGS: 316 17:08:56 -1065.091926 2.8505 BFGS: 317 17:08:56 -1065.165381 2.6983 BFGS: 318 17:08:56 -1065.209127 2.5551 BFGS: 319 17:08:56 -1065.230697 2.4704 BFGS: 320 17:08:57 -1065.241045 2.5357 BFGS: 321 17:08:57 -1065.242669 2.5458 BFGS: 322 17:08:57 -1065.256215 2.5818 BFGS: 323 17:08:57 -1065.271452 2.6065 BFGS: 324 17:08:57 -1065.307081 2.7200 BFGS: 325 17:08:57 -1065.366908 2.8589 BFGS: 326 17:08:57 -1065.462755 3.0935 BFGS: 327 17:08:57 -1065.591133 3.2748 BFGS: 328 17:08:57 -1065.750251 3.4618 BFGS: 329 17:08:57 -1065.928637 3.6241 BFGS: 330 17:08:57 -1066.123270 3.7761 BFGS: 331 17:08:57 -1066.329032 3.9172 BFGS: 332 17:08:57 -1066.541914 4.0461 BFGS: 333 17:08:57 -1066.763688 4.1695 BFGS: 334 17:08:57 -1066.990143 4.2851 BFGS: 335 17:08:57 -1067.221003 4.3929 BFGS: 336 17:08:57 -1067.449850 4.5007 BFGS: 337 17:08:57 -1067.686874 4.6103 BFGS: 338 17:08:57 -1067.922929 4.7153 BFGS: 339 17:08:58 -1068.165565 4.8219 BFGS: 340 17:08:58 -1068.408376 4.9245 BFGS: 341 17:08:58 -1068.651648 5.0258 BFGS: 342 17:08:58 -1068.894300 5.1248 BFGS: 343 17:08:58 -1069.136559 5.2221 BFGS: 344 17:08:58 -1069.375531 5.3146 BFGS: 345 17:08:58 -1069.614055 5.4083 BFGS: 346 17:08:58 -1069.851699 5.4988 BFGS: 347 17:08:58 -1070.091158 5.5886 BFGS: 348 17:08:58 -1070.331016 5.6758 BFGS: 349 17:08:58 -1070.569826 5.7606 BFGS: 350 17:08:58 -1070.809659 5.8434 BFGS: 351 17:08:58 -1071.050045 5.9238 BFGS: 352 17:08:58 -1071.291029 6.0018 BFGS: 353 17:08:58 -1071.527672 6.0742 BFGS: 354 17:08:58 -1071.768125 6.1493 BFGS: 355 17:08:59 -1072.006161 6.2195 BFGS: 356 17:08:59 -1072.247464 6.2879 BFGS: 357 17:08:59 -1072.491482 6.3530 BFGS: 358 17:08:59 -1072.736688 6.4145 BFGS: 359 17:08:59 -1072.983535 6.4747 BFGS: 360 17:08:59 -1073.227518 6.5272 BFGS: 361 17:08:59 -1073.476579 6.5792 BFGS: 362 17:08:59 -1073.726006 6.6263 BFGS: 363 17:08:59 -1073.977130 6.6698 BFGS: 364 17:08:59 -1074.229103 6.7090 BFGS: 365 17:08:59 -1074.479405 6.7433 BFGS: 366 17:08:59 -1074.733125 6.7737 BFGS: 367 17:08:59 -1074.986065 6.8031 BFGS: 368 17:08:59 -1075.239093 7.0091 BFGS: 369 17:08:59 -1075.490945 7.2210 BFGS: 370 17:08:59 -1075.740753 7.4505 BFGS: 371 17:08:59 -1075.988579 7.6933 BFGS: 372 17:09:00 -1076.227828 7.9457 BFGS: 373 17:09:00 -1076.464755 8.2206 BFGS: 374 17:09:00 -1076.691168 8.5171 BFGS: 375 17:09:00 -1076.906265 8.8410 BFGS: 376 17:09:00 -1077.104743 9.1966 BFGS: 377 17:09:00 -1077.283019 9.5926 BFGS: 378 17:09:00 -1077.433661 10.0316 BFGS: 379 17:09:00 -1077.565963 10.5502 BFGS: 380 17:09:00 -1077.685381 10.9712 BFGS: 381 17:09:00 -1077.940686 11.5091 BFGS: 382 17:09:00 -1078.663588 12.4148 BFGS: 383 17:09:00 -1080.093587 13.4393 BFGS: 384 17:09:00 -1081.875691 14.0725 BFGS: 385 17:09:00 -1083.980737 14.3895 BFGS: 386 17:09:00 -1086.378219 14.4020 BFGS: 387 17:09:00 -1089.041917 14.1576 BFGS: 388 17:09:00 -1091.747248 13.6926 BFGS: 389 17:09:01 -1094.058952 13.1870 BFGS: 390 17:09:01 -1096.645019 12.5155 BFGS: 391 17:09:01 -1098.538885 11.9611 BFGS: 392 17:09:01 -1100.836921 11.2480 BFGS: 393 17:09:01 -1102.210226 10.7788 BFGS: 394 17:09:01 -1104.483248 10.4928 BFGS: 395 17:09:01 -1105.516336 10.5163 BFGS: 396 17:09:01 -1107.414579 10.2288 BFGS: 397 17:09:01 -1108.487728 10.1940 BFGS: 398 17:09:01 -1109.993321 9.9454 BFGS: 399 17:09:01 -1111.287150 9.7696 BFGS: 400 17:09:01 -1113.094855 9.2421 BFGS: 401 17:09:01 -1114.954019 9.0096 BFGS: 402 17:09:01 -1116.485630 9.1679 BFGS: 403 17:09:01 -1116.769057 8.7944 BFGS: 404 17:09:01 -1116.989862 8.8981 BFGS: 405 17:09:01 -1117.157808 8.7655 BFGS: 406 17:09:01 -1117.307557 8.8558 BFGS: 407 17:09:01 -1117.415006 8.7962 BFGS: 408 17:09:01 -1117.513895 8.8626 BFGS: 409 17:09:01 -1117.570750 8.8043 BFGS: 410 17:09:01 -1117.619567 8.8498 BFGS: 411 17:09:01 -1117.654401 8.8896 BFGS: 412 17:09:01 -1117.677491 8.8841 BFGS: 413 17:09:01 -1117.687938 8.9085 BFGS: 414 17:09:01 -1117.693564 8.8622 BFGS: 415 17:09:01 -1117.696722 8.8082 BFGS: 416 17:09:01 -1117.699204 8.7259 BFGS: 417 17:09:01 -1117.700425 8.6618 BFGS: 418 17:09:01 -1117.701110 8.6288 BFGS: 419 17:09:01 -1117.701408 8.6062 BFGS: 420 17:09:01 -1117.701616 8.5970 BFGS: 421 17:09:02 -1117.701787 8.5880 BFGS: 422 17:09:02 -1117.702536 8.5722 BFGS: 423 17:09:02 -1117.704148 8.5465 BFGS: 424 17:09:02 -1117.707779 8.5170 BFGS: 425 17:09:02 -1117.711714 8.4979 BFGS: 426 17:09:02 -1117.716013 8.4860 BFGS: 427 17:09:02 -1117.720571 8.4779 BFGS: 428 17:09:02 -1117.725287 8.4728 BFGS: 429 17:09:02 -1117.730076 8.4698 BFGS: 430 17:09:02 -1117.734864 8.4686 BFGS: 431 17:09:02 -1117.739584 8.4687 BFGS: 432 17:09:02 -1117.744183 8.4699 BFGS: 433 17:09:02 -1117.748613 8.4720 BFGS: 434 17:09:02 -1117.752839 8.4749 BFGS: 435 17:09:02 -1117.756829 8.4785 BFGS: 436 17:09:02 -1117.760559 8.4826 BFGS: 437 17:09:02 -1117.764012 8.4872 BFGS: 438 17:09:02 -1117.767173 8.4922 BFGS: 439 17:09:02 -1117.770031 8.4976 BFGS: 440 17:09:02 -1117.772576 8.5033 BFGS: 441 17:09:02 -1117.774803 8.5094 BFGS: 442 17:09:02 -1117.776705 8.5158 BFGS: 443 17:09:02 -1117.778279 8.5225 BFGS: 444 17:09:02 -1117.779522 8.5295 BFGS: 445 17:09:02 -1117.780433 8.5368 BFGS: 446 17:09:02 -1117.781013 8.5444 BFGS: 447 17:09:02 -1117.781270 8.5523 BFGS: 448 17:09:02 -1117.781302 8.5544 BFGS: 449 17:09:02 -1117.781315 8.5563 BFGS: 450 17:09:02 -1117.781317 8.5563 BFGS: 451 17:09:02 -1117.781321 8.5557 BFGS: 452 17:09:02 -1117.781322 8.5552 BFGS: 453 17:09:02 -1117.781322 8.5546 BFGS: 454 17:09:03 -1117.781323 8.5538 BFGS: 455 17:09:03 -1117.781326 8.5524 BFGS: 456 17:09:03 -1117.781332 8.5501 BFGS: 457 17:09:03 -1117.781349 8.5463 BFGS: 458 17:09:03 -1117.781393 8.5401 BFGS: 459 17:09:03 -1117.781508 8.5299 BFGS: 460 17:09:03 -1117.781809 8.5132 BFGS: 461 17:09:03 -1117.782598 8.4857 BFGS: 462 17:09:03 -1117.784671 8.4401 BFGS: 463 17:09:03 -1117.790099 8.3618 BFGS: 464 17:09:03 -1117.803573 8.2387 BFGS: 465 17:09:03 -1117.830222 8.0889 BFGS: 466 17:09:03 -1117.878378 8.0418 BFGS: 467 17:09:03 -1117.958314 8.0658 BFGS: 468 17:09:03 -1118.081344 8.0651 BFGS: 469 17:09:03 -1118.258697 8.0290 BFGS: 470 17:09:03 -1118.509888 7.9450 BFGS: 471 17:09:03 -1118.809402 7.8163 BFGS: 472 17:09:03 -1119.137314 7.6521 BFGS: 473 17:09:03 -1119.488587 7.4627 BFGS: 474 17:09:03 -1119.872089 7.2339 BFGS: 475 17:09:03 -1120.279219 6.9778 BFGS: 476 17:09:03 -1120.709233 6.6929 BFGS: 477 17:09:03 -1121.149616 6.3935 BFGS: 478 17:09:03 -1121.616641 6.0542 BFGS: 479 17:09:03 -1122.090968 5.6949 BFGS: 480 17:09:03 -1122.576664 5.3539 BFGS: 481 17:09:03 -1123.064908 4.9941 BFGS: 482 17:09:03 -1123.558488 4.5832 BFGS: 483 17:09:03 -1124.045617 4.1373 BFGS: 484 17:09:04 -1124.536690 3.6198 BFGS: 485 17:09:04 -1125.024287 3.0284 BFGS: 486 17:09:04 -1125.508144 2.3364 BFGS: 487 17:09:04 -1125.999498 1.4015 BFGS: 488 17:09:04 -1126.303016 0.5655 BFGS: 489 17:09:04 -1126.344757 0.4925 BFGS: 490 17:09:04 -1126.349851 0.3181 BFGS: 491 17:09:04 -1126.353714 0.1526 BFGS: 492 17:09:04 -1126.355062 0.1380 BFGS: 493 17:09:04 -1126.356585 0.0843 BFGS: 494 17:09:04 -1126.357116 0.0418 BFGS: 495 17:09:04 -1126.357214 0.0138 BFGS: 496 17:09:04 -1126.357222 0.0038 BFGS: 497 17:09:04 -1126.357223 0.0010 BFGS: 498 17:09:04 -1126.357223 0.0002 BFGS: 499 17:09:04 -1126.357223 0.0000 BFGS: 500 17:09:04 -1126.357223 0.0000 BFGS: 501 17:09:04 -1126.357223 0.0000 BFGS: 502 17:09:04 -1126.357223 0.0000 BFGS: 503 17:09:04 -1126.357223 0.0000 BFGS: 504 17:09:04 -1126.357223 0.0000 BFGS: 505 17:09:04 -1126.357223 0.0000 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