phon thermalconductivity broaden 10.0 temperature 1000 output freq text freq.gout output xyz ######################################################################################### #-------------------------LJ Potential--------------------------------------------------- ######################################################################################### #lennard epsilon 12 6 inter #Ar core Ar core 0.010423316 3.4 0 8.5 0 0 lennard 12 6 Ar core Ar core 99497.66760 64.40793836 0.0 8.5 ######################################################################################### #------------------------STRUCTURE------------------------------------------------------- ######################################################################################### cell 21.4839 21.4839 21.4839 90.0 90.0 90.0 1 1 1 1 1 1 cartesian Ar core 10.708 7.36066 21.3921 0 1 1 1 Ar core 17.596 13.5442 13.2634 0 1 1 1 Ar core 13.8339 2.21255 0.887672 0 1 1 1 Ar core 21.0198 1.57461 15.6335 0 1 1 1 Ar core 15.0436 2.84553 4.30508 0 1 1 1 Ar core 16.9748 11.562 10.303 0 1 1 1 Ar core 14.5374 11.5144 7.66326 0 1 1 1 Ar core 13.8873 18.2577 20.2399 0 1 1 1 Ar core 2.3173 6.4535 5.7599 0 1 1 1 Ar core 4.03104 11.8232 18.3274 0 1 1 1 Ar core 18.2934 8.55202 3.65534 0 1 1 1 Ar core 10.1704 1.60925 11.1 0 1 1 1 Ar core 20.8158 11.7718 6.6436 0 1 1 1 Ar core 12.6541 20.569 10.287 0 1 1 1 Ar core 20.1851 18.4906 2.37589 0 1 1 1 Ar core 10.2945 8.75058 17.9309 0 1 1 1 Ar core 18.6191 20.2895 7.83836 0 1 1 1 Ar core 9.8607 1.9099 7.376 0 1 1 1 Ar core 17.3482 10.5352 19.0505 0 1 1 1 Ar core 7.52352 9.17558 20.7832 0 1 1 1 Ar core 5.1034 2.72255 19.9084 0 1 1 1 Ar core 6.02582 15.7434 12.2468 0 1 1 1 Ar core 19.8604 4.62808 18.7452 0 1 1 1 Ar core 12.2237 1.66569 17.4811 0 1 1 1 Ar core 14.7533 7.87542 5.68072 0 1 1 1 Ar core 15.5305 7.1961 14.9882 0 1 1 1 Ar core 16.6433 15.8838 20.1351 0 1 1 1 Ar core 20.1919 0.675886 0.958698 0 1 1 1 Ar core 12.922 12.1271 1.30703 0 1 1 1 Ar core 5.204 6.8762 8.2814 0 1 1 1 Ar core 2.7121 3.2193 7.1716 0 1 1 1 Ar core 8.4966 13.4977 13.9879 0 1 1 1 Ar core 12.3869 14.0287 4.4931 0 1 1 1 Ar core 20.2501 0.629408 11.8629 0 1 1 1 Ar core 17.4631 13.9186 17.0221 0 1 1 1 Ar core 4.14834 17.5671 0.307618 0 1 1 1 Ar core 7.6163 7.1281 2.2454 0 1 1 1 Ar core 2.25699 21.2486 6.3954 0 1 1 1 Ar core 12.0952 10.5373 10.2561 0 1 1 1 Ar core 8.38474 14.7618 17.5107 0 1 1 1 Ar core 14.6543 16.4917 13.6799 0 1 1 1 Ar core 20.7403 8.1022 6.56642 0 1 1 1 Ar core 5.54676 19.3266 10.9762 0 1 1 1 Ar core 11.4798 11.5093 13.6585 0 1 1 1 Ar core 20.6628 20.0658 17.8612 0 1 1 1 Ar core 5.41892 3.92938 13.6061 0 1 1 1 Ar core 9.5989 2.3984 1.0996 0 1 1 1 Ar core 9.2018 9.8882 7.9234 0 1 1 1 Ar core 8.98552 12.0751 5.01874 0 1 1 1 Ar core 18.0499 19.1247 11.3312 0 1 1 1 Ar core 14.0661 13.4188 11.423 0 1 1 1 Ar core 10.864 17.3063 3.82738 0 1 1 1 Ar core 0.537812 4.5186 10.0977 0 1 1 1 Ar core 2.6375 1.5507 0.81229 0 1 1 1 Ar core 5.75654 14.6135 2.45375 0 1 1 1 Ar core 13.3083 20.1134 2.29116 0 1 1 1 Ar core 7.81796 4.73518 10.8681 0 1 1 1 Ar core 19.9577 13.4759 10.1024 0 1 1 1 Ar core 2.52719 20.7373 16.4186 0 1 1 1 Ar core 14.1199 16.063 17.3295 0 1 1 1 Ar core 9.68626 20.5465 2.37402 0 1 1 1 Ar core 4.35608 14.6044 9.08922 0 1 1 1 Ar core 19.8978 4.1123 13.124 0 1 1 1 Ar core 11.2377 13.0822 7.77376 0 1 1 1 Ar core 17.6188 13.6126 7.21004 0 1 1 1 Ar core 1.8536 7.8928 9.2235 0 1 1 1 Ar core 19.5711 10.2711 0.608702 0 1 1 1 Ar core 12.8863 16.9215 10.5747 0 1 1 1 Ar core 13.1665 8.40752 2.43464 0 1 1 1 Ar core 16.6301 15.7695 10.5995 0 1 1 1 Ar core 18.855 6.65958 0.356082 0 1 1 1 Ar core 0.553656 5.10034 15.8233 0 1 1 1 Ar core 18.681 3.31973 3.37402 0 1 1 1 Ar core 6.68168 12.8646 20.8097 0 1 1 1 Ar core 16.3027 18.0866 1.80778 0 1 1 1 Ar core 13.5153 1.70354 7.6449 0 1 1 1 Ar core 6.6164 10.9895 2.50237 0 1 1 1 Ar core 9.15518 17.3264 11.203 0 1 1 1 Ar core 17.6793 9.91542 6.93396 0 1 1 1 Ar core 7.6476 0.9896 4.5931 0 1 1 1 Ar core 2.9406 9.9984 6.19 0 1 1 1 Ar core 10.5856 14.0927 11.1449 0 1 1 1 Ar core 4.8433 0.463454 13.5888 0 1 1 1 Ar core 4.20036 4.00724 10.2687 0 1 1 1 Ar core 9.0314 4.2218 4.384 0 1 1 1 Ar core 6.53072 18.3542 17.7194 0 1 1 1 Ar core 18.5416 19.2831 20.6972 0 1 1 1 Ar core 0.95166 15.6784 8.7329 0 1 1 1 Ar core 11.6117 7.82102 14.6173 0 1 1 1 Ar core 0.802298 1.5826 19.1423 0 1 1 1 Ar core 12.1254 0.8024 14.0209 0 1 1 1 Ar core 21.1759 1.27034 8.35176 0 1 1 1 Ar core 11.6392 21.2602 20.5544 0 1 1 1 Ar core 15.5329 8.36706 9.37482 0 1 1 1 Ar core 19.7581 16.5842 18.0652 0 1 1 1 Ar core 17.8027 8.65334 12.306 0 1 1 1 Ar core 16.1905 9.10418 0.727838 0 1 1 1 Ar core 2.67005 17.1527 11.6664 0 1 1 1 Ar core 14.483 12.8268 19.0441 0 1 1 1 Ar core 14.282 15.1334 7.66972 0 1 1 1 Ar core 3.23384 11.9877 3.06425 0 1 1 1 Ar core 5.79258 21.0559 7.5735 0 1 1 1 Ar core 4.83038 6.5756 21.1725 0 1 1 1 Ar core 19.498 13.4317 20.0994 0 1 1 1 Ar core 8.07194 5.236 20.2358 0 1 1 1 Ar core 20.4258 11.1098 13.3039 0 1 1 1 Ar core 5.09422 12.2298 12.0931 0 1 1 1 Ar core 1.70306 20.3854 12.9159 0 1 1 1 Ar core 13.2403 6.5161 17.763 0 1 1 1 Ar core 20.7563 4.40844 6.6878 0 1 1 1 Ar core 4.25884 20.6166 19.7183 0 1 1 1 Ar core 19.6602 21.3421 4.57606 0 1 1 1 Ar core 16.0613 14.6492 4.06742 0 1 1 1 Ar core 14.4398 13.124 15.1229 0 1 1 1 Ar core 0.153255 19.3028 9.71652 0 1 1 1 Ar core 17.253 10.558 15.3874 0 1 1 1 Ar core 21.0011 6.1489 3.42516 0 1 1 1 Ar core 8.17802 20.0505 20.3803 0 1 1 1 Ar core 15.3568 11.0425 3.93414 0 1 1 1 Ar core 2.8836 4.9089 2.3533 0 1 1 1 Ar core 1.97628 11.8436 9.1222 0 1 1 1 Ar core 10.9303 4.5169 13.1216 0 1 1 1 Ar core 4.81542 9.73998 15.1208 0 1 1 1 Ar core 11.5943 14.8257 19.9713 0 1 1 1 Ar core 13.6041 15.7202 1.45778 0 1 1 1 Ar core 15.6179 0.759016 16.2642 0 1 1 1 Ar core 2.66778 15.7277 15.1405 0 1 1 1 Ar core 20.4768 16.5046 11.9173 0 1 1 1 Ar core 10.4295 17.6882 18.1312 0 1 1 1 Ar core 14.4004 6.08056 21.1487 0 1 1 1 Ar core 8.46362 11.1163 11.2105 0 1 1 1 Ar core 11.9075 20.079 6.46578 0 1 1 1 Ar core 5.40124 13.515 15.4941 0 1 1 1 Ar core 4.94054 19.7037 4.33262 0 1 1 1 Ar core 20.3119 9.92936 9.78418 0 1 1 1 Ar core 5.54982 12.6993 5.84868 0 1 1 1 Ar core 21.3391 4.01234 0.51663 0 1 1 1 Ar core 11.6277 4.05212 20.1011 0 1 1 1 Ar core 1.57437 13.7533 12.1241 0 1 1 1 Ar core 14.1824 17.5668 4.94632 0 1 1 1 Ar core 12.1118 7.75268 8.06684 0 1 1 1 Ar core 15.1572 3.50064 18.6609 0 1 1 1 Ar core 7.56194 11.2815 17.6593 0 1 1 1 Ar core 19.1046 16.7848 8.31436 0 1 1 1 Ar core 10.6573 16.7606 7.66496 0 1 1 1 Ar core 0.932518 11.1707 20.1916 0 1 1 1 Ar core 13.1934 19.6217 16.7501 0 1 1 1 Ar core 1.66712 20.3408 3.014 0 1 1 1 Ar core 16.7661 0.228402 2.0874 0 1 1 1 Ar core 13.2797 9.54414 20.1603 0 1 1 1 Ar core 12.4229 4.79978 5.9687 0 1 1 1 Ar core 9.0661 20.231 9.11914 0 1 1 1 Ar core 2.94073 6.392 12.598 0 1 1 1 Ar core 2.04051 12.1077 15.2857 0 1 1 1 Ar core 20.2752 15.1541 5.0218 0 1 1 1 Ar core 2.31312 9.96676 12.2261 0 1 1 1 Ar core 5.52636 10.5512 8.84612 0 1 1 1 Ar core 5.6324 5.4553 4.8542 0 1 1 1 Ar core 2.89224 8.4575 18.5983 0 1 1 1 Ar core 7.63334 16.3333 20.6659 0 1 1 1 Ar core 7.35964 17.8422 2.39775 0 1 1 1 Ar core 9.59684 20.6958 16.424 0 1 1 1 Ar core 19.1502 7.36882 15.5373 0 1 1 1 Ar core 10.1402 11.5903 20.4088 0 1 1 1 Ar core 3.9909 8.298 3.0521 0 1 1 1 Ar core 4.79502 15.3456 18.5528 0 1 1 1 Ar core 0.37199 9.7862 3.4802 0 1 1 1 Ar core 2.11823 4.9929 19.2641 0 1 1 1 Ar core 11.5784 18.733 13.566 0 1 1 1 Ar core 16.4662 12.7191 0.70244 0 1 1 1 Ar core 13.9859 3.91204 15.012 0 1 1 1 Ar core 6.0367 0.052302 1.3669 0 1 1 1 Ar core 2.10293 17.7126 18.2733 0 1 1 1 Ar core 17.5902 4.02968 15.9474 0 1 1 1 Ar core 15.4115 0 19.976 0 1 1 1 Ar core 3.36032 18.345 8.21406 0 1 1 1 Ar core 8.83762 1.8698 18.9655 0 1 1 1 Ar core 14.5996 10.0378 12.8571 0 1 1 1 Ar core 15.2072 4.80794 8.60846 0 1 1 1 Ar core 10.2262 4.81474 16.7919 0 1 1 1 Ar core 1.08191 8.66796 15.4649 0 1 1 1 Ar core 6.66978 4.11162 17.0218 0 1 1 1 Ar core 18.8527 6.64428 9.36938 0 1 1 1 Ar core 17.6144 5.8225 6.02072 0 1 1 1 Ar core 15.5499 20.8811 5.47876 0 1 1 1 Ar core 11.4481 15.3133 14.8753 0 1 1 1 Ar core 1.90261 2.69175 12.9924 0 1 1 1 Ar core 18.4725 1.29673 18.5443 0 1 1 1 Ar core 8.689 6.1625 7.5837 0 1 1 1 Ar core 8.53502 2.22765 14.5285 0 1 1 1 Ar core 15.0481 20.113 13.2175 0 1 1 1 Ar core 17.817 17.9102 5.12516 0 1 1 1 Ar core 9.57236 14.197 1.79506 0 1 1 1 Ar core 20.3949 11.374 17.0717 0 1 1 1 Ar core 6.4532 3.1852 7.4725 0 1 1 1 Ar core 18.732 12.1332 3.71926 0 1 1 1 Ar core 16.9004 6.91424 18.5399 0 1 1 1 Ar core 11.6719 1.54085 4.1463 0 1 1 1 Ar core 8.35176 17.2458 14.8022 0 1 1 1 Ar core 10.709 17.797 0.33015 0 1 1 1 Ar core 16.0983 0.397188 9.83144 0 1 1 1 Ar core 0.978248 19.7826 21.0236 0 1 1 1 Ar core 9.82498 7.73194 11.2044 0 1 1 1 Ar core 3.13126 13.941 21.4244 0 1 1 1 Ar core 16.7144 18.8261 17.5777 0 1 1 1 Ar core 13.8489 9.94398 16.6427 0 1 1 1 Ar core 4.2565 1.9131 4.1711 0 1 1 1 Ar core 6.64938 1.32382 10.6332 0 1 1 1 Ar core 17.6276 2.15363 6.69154 0 1 1 1 Ar core 12.1064 10.4516 5.34038 0 1 1 1 Ar core 4.11026 10.2102 0.0382024 0 1 1 1 Ar core 3.95726 6.26484 16.0011 0 1 1 1 Ar core 18.6983 15.3561 1.67603 0 1 1 1 Ar core 11.1996 12.4195 17.1047 0 1 1 1 Ar core 12.0353 4.95754 2.36966 0 1 1 1 Ar core 8.44424 9.792 14.5646 0 1 1 1 Ar core 7.9781 6.29986 14.312 0 1 1 1 Ar core 10.283 7.54324 4.68894 0 1 1 1 Ar core 6.679 8.9485 5.5267 0 1 1 1 Ar core 18.0142 16.9201 14.6914 0 1 1 1 Ar core 16.0201 5.8905 2.75658 0 1 1 1 Ar core 18.4831 3.15211 9.93208 0 1 1 1 Ar core 8.13552 15.4765 5.27816 0 1 1 1 Ar core 20.6805 14.4381 15.0399 0 1 1 1 Ar core 17.39 3.30681 0 0 1 1 1 Ar core 0.13633 18.3651 5.99658 0 1 1 1 Ar core 6.171 0.42721 16.9133 0 1 1 1 Ar core 1.1827 7.7102 0.43421 0 1 1 1 Ar core 8.3861 19.1525 5.69296 0 1 1 1 Ar core 0.109609 13.209 1.83556 0 1 1 1 Ar core 16.9643 1.79632 13.0846 0 1 1 1 Ar core 20.5785 8.1991 18.8731 0 1 1 1 Ar core 6.88534 17.2037 8.35584 0 1 1 1 Ar core 2.10766 13.8519 5.88336 0 1 1 1 Ar core 6.7881 7.70576 17.6083 0 1 1 1 Ar core 3.0103 0.51683 9.9504 0 1 1 1 Ar core 1.1577 14.2069 18.2002 0 1 1 1 Ar core 4.65562 16.3336 5.52058 0 1 1 1 Ar core 8.3317 20.4517 12.9846 0 1 1 1 Ar core 7.81184 13.6469 8.64348 0 1 1 1 Ar core 0 18.0894 15.0351 0 1 1 1 Ar core 21.0875 7.41234 12.3148 0 1 1 1 Ar core 3.27304 2.72323 16.5012 0 1 1 1 Ar core 18.5769 20.4959 14.8111 0 1 1 1 Ar core 6.03126 8.26098 11.7817 0 1 1 1 Ar core 13.8179 2.75386 11.4182 0 1 1 1 Ar core 4.84942 18.4994 14.5153 0 1 1 1 Ar core 6.3056 3.7142 1.7197 0 1 1 1 Ar core 0.223241 16.2619 21.1912 0 1 1 1 Ar core 13.3487 6.73676 11.6334 0 1 1 1 Ar core 11.3723 4.54376 9.44418 0 1 1 1 Ar core 10.0161 10.1279 2.17243 0 1 1 1 Ar core 1.86861 16.388 3.05701 0 1 1 1 Ar core 15.4044 18.563 8.38406 0 1 1 1 Ar core 0.68819 2.4191 3.9559 0 1 1 1 Ar core 16.5645 5.26354 12.1312 0 1 1 1 kpoints 1 0.0 0.0 0.0