1.\u4ece\u5b9e\u6218\u51fa\u53d1\uff0c\u8bb2\u8ff0\u7b2c\u4e00\u6027\u539f\u7406\u8f6f\u4ef6\u4f7f\u7528\u53ca\u56fa\u4f53\u7269\u7406\u4e0e\u8868\u9762\u8ba1\u7b97\uff0c\u53ef\u4ee5\u5e2e\u52a9\u5b66\u5458\u5feb\u901f\u638c\u63e1<\/p>\n
2.\u672c\u6b21\u57f9\u8bad\u5c06\u5168\u7a0b\u5f55\u50cf\uff0c\u89c6\u9891\u526a\u8f91\u540e\u4e0a\u67b6\u6750\u6599\u4ebaAPP\uff0c\u5b66\u5458\u65e0\u9700\u53e6\u4ed8\u8d39\u5c31\u53ef\u83b7\u5f97\u89c6\u9891\u89c2\u770b\u6743\u9650\u3002<\/p>\n
3.\u8bfe\u7a0b\u63d0\u4f9b\u7684\u8d44\u6599\u5747\u4e3a\u7535\u5b50\u7248\uff0c\u8d60\u9001\u7ed9\u5b66\u5458\u3002\u6750\u6599\u4eba\u8fd8\u4e3a\u5b66\u5458\u51c6\u5907\u4e86\u4e13\u5c5eU\u76d8\u3002<\/p>\n
\u57f9\u8bad\u8bb2\u5e08<\/strong><\/p>\n \u5510\u535a\u58eb\u76ee\u524d\u662f\u591a\u4e2a\u7406\u8bba\u8ba1\u7b97\u5e73\u53f0(\u5b66\u672f\u4e4b\u53cb\u5fae\u4fe1\u516c\u4f17\u53f7\u3001DFT\u8ba1\u7b97\u4e4b\u5bb6QQ\u7fa4\u7b49)\u7684\u8fd0\u8425\u8005\uff0c\u5173\u6ce8\u7c89\u4e1d\u91cf\u8d85\u8fc75000\u3002\u4e3b\u8981\u4ece\u4e8b\u504f\u56fa\u4f53\u7269\u7406\u65b9\u5411\u7684\u7406\u8bba\u8ba1\u7b97\u3002\u5176\u4e2d\u7b2c\u4e00\u4f5c\u8005\u8bba\u6587\u53d1\u8868\u5728J. Phys. Chem. Lett.\uff0cJ. Mater. Chem. C\u7b49\u56fd\u9645\u671f\u520a\u4e0a\uff0c\u5177\u6709\u591a\u6b21\u7ebf\u4e0b\u8f6f\u4ef6\u5b89\u88c5\u548c\u8ba1\u7b97\u57f9\u8bad\u7684\u7ecf\u9a8c\uff0c\u57f9\u8bad\u5b66\u5458\u8d85\u8fc7100\u4eba\u3002<\/p>\n \u6613\u535a\u58eb\u4e8e2013\u5e74\u83b7\u5929\u6d25\u5e08\u8303\u5927\u5b66\u5927\u5b66\u5b66\u58eb\u5b66\u4f4d\uff0c2018\u5e74\u83b7\u5409\u6797\u5927\u5b66\u7406\u8bba\u5316\u5b66\u7814\u7a76\u6240\u535a\u58eb\u5b66\u4f4d\u3002\u968f\u540e\u5728\u66f2\u961c\u5e08\u8303\u5927\u5b66\u7269\u7406\u5de5\u7a0b\u5b66\u9662\u5de5\u4f5c\u3002\u76ee\u524d\u4e3b\u8981\u4ece\u4e8b\u56fa\u4f53\u529f\u80fd\u6750\u6599\u6027\u8d28\u7684\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76\u548c\u7ed3\u6784\u641c\u7d22\u7b97\u6cd5\u7684\u5f00\u53d1\u3002\u622a\u6b62\u4e8e2019\u5e741\u6708\uff0c\u5171\u8ba1\u53d1\u8868\u5b66\u672fSCI\u8bba\u658717\u7bc7\uff0c\u5176\u4e2d\u7b2c\u4e00\u4f5c\u8005\u8bba\u6587\u51715\u7bc7\u3002\u76f8\u5173\u5de5\u4f5c\u53d1\u8868\u5728J. Mater. Chem. A\uff0cJ. Phys. Chem. Lett.\uff0cJ. Mater. Chem. C\u7b49\u56fd\u9645\u77e5\u540d\u5b66\u672f\u671f\u520a\u4e0a\u3002\u5e76\u5f00\u53d1\u4e86qvasp\u7a0b\u5e8f\u7528\u4ee5\u8f85\u52a9\u5904\u7406VASP\u7684\u8f93\u5165\u548c\u8f93\u51fa\u6587\u4ef6\u3002<\/p>\n \u5510\u535a\u58eb\u3001\u6613\u535a\u58eb\u4e8e2019\u5e74\u7b7e\u7ea6\u6210\u4e3a\u6750\u6599\u4eba\u8ba1\u7b97\u79d1\u6280\u987e\u95ee\u3002<\/p>\n \u57f9\u8bad\u5b89\u6392<\/strong><\/p>\n \u6574\u4e2a\u8bfe\u7a0b\u8017\u65f6\u4e09\u5929\uff0c\u57f9\u8bad\u6d41\u7a0b\u4e3a\uff1a<\/p>\n 1\uff1a\u5b66\u5458\u62a5\u9053<\/p>\n 6\u670812\u65e58\uff1a30-9\uff1a00<\/p>\n 2\uff1a\u57f9\u8bad\u5b9e\u8df5<\/p>\n 6\u670812-14\u65e5 9\uff1a00-12:30\uff1b13:30-17:30<\/p>\n 3\uff1a\u57f9\u8bad\u5185\u5bb9<\/p>\n \u4e3b\u9898\u4e00\uff1a\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u57fa\u7840\u5165\u95e8 \u4e3b\u9898\u4e8c\uff1a\u7b2c\u4e00\u6027\u539f\u7406\u8f6f\u4ef6\u4f7f\u7528\u5165\u95e8 \u4e3b\u9898\u4e09\uff1a\u56fa\u4f53\u7269\u7406\u4e0e\u8868\u9762\u65b9\u5411\u6027\u8d28\u8ba1\u7b97\u8fdb\u9636 \u6ce8\uff1a\u672c\u6b21\u57f9\u8bad\u9700\u81ea\u5907\u7b14\u8bb0\u672c\uff0c\u57f9\u8bad\u5c06\u63d0\u4f9b\u6d4b\u8bd5\u8d26\u53f7\u4f53\u9a8c\u3002<\/p>\n \u57f9\u8bad\u8d39\u7528\u53ca\u53d1\u7968<\/strong><\/p>\n \u00a0\u7c7b\u522b<\/p>\n<\/td>\n \u00a0\u4ef7\u683c<\/p>\n<\/td>\n<\/tr>\n \u00a0\u65e9\u9e1f\u4ef7\uff085\u670815\u65e5\u524d\uff09<\/p>\n<\/td>\n \u00a02400\u5143<\/p>\n<\/td>\n<\/tr>\n \u00a0\u6b63\u5e38\u4ef7<\/p>\n<\/td>\n \u00a02600\u5143<\/p>\n<\/td>\n<\/tr>\n \u00a0\u56e2\u62a5\u4ef7\uff083\u4eba\u53ca\u4ee5\u4e0a\uff09<\/p>\n<\/td>\n \u00a02400\u5143<\/p>\n<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n \u6ce81\uff1a\u672c\u6b21\u57f9\u8bad\u7531\u6750\u6599\u4eba\u65d7\u4e0b\u5317\u4eac\u7d2b\u8346\u9ad8\u79d1\u79d1\u6280\u6709\u9650\u516c\u53f8\u5f00\u5177\u7535\u5b50\u53d1\u7968\u6216\u7eb8\u8d28\u53d1\u7968<\/p>\n \u6ce82\uff1a\u672c\u6b21\u57f9\u8bad\u8d39\u7528\u4e0d\u5305\u542b\u98df\u5bbf\u548c\u4ea4\u901a\u8d39\uff0c\u8bf7\u81ea\u884c\u89e3\u51b3\u3002<\/p>\n \u6ce83\uff1a\u6750\u6599\u4eba\u5f80\u671f\u7ebf\u4e0b\u57f9\u8bad\u5b66\u5458\u62a5\u540d\u4eab\u53d7\u56e2\u62a5\u4ef7\u3002<\/p>\n \u6ce84\uff1a\u4eab\u53d7\u65e9\u9e1f\u4ef7\u9700\u8981\u5728\u622a\u81f3\u65e5\u524d\u6b3e\u9879\u5230\u8d26\u3002<\/p>\n \u57f9\u8bad\u5730\u70b9<\/strong><\/p>\n \u5317\u4eac\u5e02\u6d77\u6dc0\u533a\u5b66\u9662\u6865\u79d1\u5927\u5929\u5de5\u5927\u53a6B\u5ea73\u5c42\u4f1a\u8bae\u533a<\/p>\n \u62a5\u540d\u54a8\u8be2<\/strong><\/p>\n \u8bf7\u6dfb\u52a0\u5ba2\u670d\u5fae\u4fe1maxw89\u3002<\/p>\n \u7f34\u8d39\u65b9\u5f0f<\/strong><\/p>\n 1\uff1a\u652f\u4ed8\u5b9d\u8f6c\u8d26\u81f3\u516c\u53f8\u4f01\u4e1a\u652f\u4ed8\u5b9dicailiaoren@163.com\uff08\u8d26\u6237\u540d\u4e3a\uff1a\u5317\u4eac\u7d2b\u8346\u9ad8\u79d1\u79d1\u6280\u6709\u9650\u516c\u53f8\uff09<\/p>\n 2\uff1a\u5982\u4f7f\u7528\u516c\u52a1\u5361\uff0c\u53ef\u5728\u6750\u6599\u4ebaAPP\u5185\u8d2d\u4e70\u76f8\u5e94\u8bfe\u7a0b\u6216\u6280\u672f\u57f9\u8bad\u89e3\u51b3\u65b9\u6848\u3002<\/p>\n 3\uff1a\u54a8\u8be2\u5ba2\u670d\u5148\u529e\u7406\u5f00\u7968\u540e\u5bf9\u516c\u8f6c\u8d26<\/p>\n \u8bf7\u786e\u4fdd\u6b3e\u9879\u5728\u5f00\u8bfe\u524d\u5230\u8d26\u3002<\/p>\n \u62a5\u540d\u622a\u6b62\u65e5\u671f<\/strong><\/p>\n 2019\u5e746\u670810\u65e5<\/p>\n \u5176\u4ed6\u8054\u7cfb\u65b9\u5f0f<\/strong><\/p>\n \u90ae\u4ef6\uff1akefu@cailiaoren.com<\/p>\n \u7535\u8bdd\uff1a010-82810279<\/p>\n","protected":false},"excerpt":{"rendered":" \u6750\u6599\u4eba\u57f9\u8bad\u89e3\u51b3\u65b9\u6848\u91cd\u78c5\u63a8\u51fa\u6750\u6599\u8ba1\u7b97\u7ebf\u4e0a\u57f9\u8bad\u4ee5\u6765\uff0c\u83b7\u5f97\u4e86\u5927\u91cf\u5c0f\u4f19\u4f34\u7684\u652f\u6301\u3002\u4e3a\u4e86\u66f4\u597d\u5730\u8ba9\u5927\u5bb6\u638c\u63e1\u6750\u6599\u8ba1\u7b97\uff0c\u6750\u6599\u4eba\u7279\u4e3e\u529e\u6750\u6599\u4eba\u8ba1\u7b97\u8bad\u7ec3\u8425\u7b2c\u516d\u7ad9\u2014\u2014\u5317\u4eac\u3002\u672c\u6b21\u8bad\u7ec3\u8425\u4e3a\u7b2c…<\/p>\n","protected":false},"author":2,"featured_media":172951,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[45],"tags":[],"class_list":["post-172782","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-huodong"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/172782"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=172782"}],"version-history":[{"count":12,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/172782\/revisions"}],"predecessor-version":[{"id":173085,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/172782\/revisions\/173085"}],"wp:featuredmedia":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/media\/172951"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=172782"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=172782"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=172782"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\n \u7b2c\u4e00\u8282\uff1a\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u4ecb\u7ecd
\n \u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u53d1\u5c55\u548c\u76f8\u5173DFT\u8f6f\u4ef6
\n \u7b2c\u4e8c\u8282\uff1aLinux\u5165\u95e8\u4ecb\u7ecd
\n 1\u3001SSH\u767b\u9646(linux\u548cwindows)
\n 2\u3001Linux\u4e0b\u5e38\u7528\u547d\u4ee4
\n 3\u3001\u63d0\u4ea4\u4f5c\u4e1a\u811a\u672c
\n \u7b2c\u4e09\u8282\uff1aLinux\u4e0b\u8f6f\u4ef6\u7f16\u8bd1\u5b89\u88c5\uff1a
\n a. VASP\u5b89\u88c5\uff1b
\n b. VTST\u5b89\u88c5
\n c. wannier90\u5b89\u88c5\uff1b
\n d. \u4e8c\u7ef4\u6750\u6599\u4f18\u5316
\n \u7b2c\u56db\u8282\uff1a\u7ed3\u6784\u5efa\u6a21\u4ecb\u7ecd
\n 1\u3001\u5e38\u89c4\u5efa\u6a21\uff1a\u63ba\u6742\u3001\u7f3a\u9677\u3001\u5207\u9762\uff08\u542b\u6839\u53f7\u4e58\u6839\u53f7\u9762\u5207\u6cd5\uff09
\n 2\u3001\u901a\u7528\u5efa\u6a21\uff1a\u624b\u7ed8\u56e2\u7c07\u3001\u5206\u5b50\u3001\u4e8c\u7ef4\u7ed3\u6784
\n 3\u3001\u7eb3\u7c73\u7ba1\u548c\u5f02\u8d28\u7ed3\u6784\u5efa\uff08\u521d\u63a2\uff09<\/p>\n
\n \u7b2c\u4e94\u8282\uff1a\u8f93\u5165\u8f93\u51fa\u6587\u4ef6\u4ecb\u7ecd
\n 1\u3001VASP\u8f93\u5165\u8f93\u51fa\u6587\u4ef6\u4ecb\u7ecd(INCAR\uff0cKPOINTS\uff0cPOSCAR\uff0cPOTCAR\uff0cOUTCAR\u7b49)
\n 2\u3001\u5982\u4f55\u5feb\u901f\u5236\u4f5c\u5404\u4e2a\u8f93\u5165\u6587\u4ef6
\n \u7b2c\u516d\u8282\uff1a\u6536\u655b\u6027\u6d4b\u8bd5\u4e0e\u7ed3\u6784\u4f18\u5316
\n 1\u3001\u6536\u655b\u6027\u6d4b\u8bd5\uff1a
\n a\u3001\u4ecb\u7ecd\u6d4b\u8bd5\u811a\u672c
\n b\u3001Encut\u6536\u655b\u6027\u6d4b\u8bd5
\n c\u3001k-points\u6536\u655b\u6027\u6d4b\u8bd5
\n 2\u3001\u7ed3\u6784\u4f18\u5316\uff1a
\n a\u3001Si\u6676\u4f53ISIF = 2\u4f18\u5316\u53ca\u811a\u672c\u4ecb\u7ecd
\n b\u3001Si\u6676\u4f53ISIF = 3\u4f18\u5316
\n \u7b2c\u4e03\u8282\uff1a\u80fd\u5e26\u7ed3\u6784\u4e0e\u6001\u5bc6\u5ea6\u8ba1\u7b97\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09
\n 1\u3001\u80fd\u5e26\u7406\u8bba\u57fa\u7840\u77e5\u8bc6\u4ecb\u7ecd
\n 2\u3001Si\u80fd\u5e26\u8ba1\u7b97(PBE\u548cHSE)\u4e0e\u7ed8\u56fe
\n 3\u3001Si\u6001\u5bc6\u5ea6\u8ba1\u7b97\u4e0e\u7ed8\u56fe
\n 4\u3001\u6709\u6548\u8d28\u91cf\u8ba1\u7b97
\n \u7b2c\u516b\u8282\u5149\u5b66\u6027\u8d28\u8ba1\u7b97\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09
\n 1\u3001\u5149\u5b66\u6027\u8d28\u57fa\u7840\u77e5\u8bc6
\n 2\u3001Si\u7684\u5149\u5b66\u6027\u8d28\u8ba1\u7b97\u4e0e\u7ed8\u56fe(PBE\u4e0eHSE)<\/p>\n
\n \u7b2c\u4e5d\u8282\uff1a\u5f39\u6027\u5e38\u6570\u8ba1\u7b97\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09
\n 1\u3001\u5f39\u6027\u5e38\u6570\u57fa\u7840\u77e5\u8bc6\u4ecb\u7ecd
\n 2\u3001Si\u5f39\u6027\u5e38\u6570\u8ba1\u7b97\u4e0e\u5206\u6790
\n 3\u3001\u529b\u5b66\u7a33\u5b9a\u6027\u5224\u65ad
\n \u7b2c\u5341\u8282\uff1a\u58f0\u5b50\u8c31\u8ba1\u7b97\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09
\n 1\u3001\u4e24\u79cd\u65b9\u6cd5\u8ba1\u7b97Si\u7684\u58f0\u5b50\u8c31
\n 2\u3001\u52a8\u529b\u5b66\u7a33\u5b9a\u6027\u5224\u65ad
\n \u7b2c\u5341\u4e00\u8282\uff1a\u5206\u5b50\u52a8\u529b\u5b66\u8ba1\u7b97\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09
\n 1\u3001\u4e8c\u7ef4\u6750\u6599\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u53ca\u7ed3\u679c\u63d0\u53d6
\n 2\u3001\u70ed\u5b66\u7a33\u5b9a\u6027\u5224\u65ad
\n \u7b2c\u5341\u4e8c\u8282\uff1aVASP\u8868\u9762\u5438\u9644\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09
\n CO\u5438\u9644\u5728Pt\u8868\u9762\u8ba1\u7b97\uff08\u5438\u9644\u80fd\u8ba1\u7b97\uff09
\n \u7b2c\u5341\u4e09\u8282\uff1aVASP\u8fc7\u6e21\u6001\u641c\u7d22\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09
\n VASP\u8fc7\u6e21\u6001\u641c\u7d22\uff08\u53cd\u5e94\u80fd\u5792\u8ba1\u7b97\uff09
\n \u7b2c\u5341\u56db\u8282\uff1aVASP \u7535\u8377\u5206\u6790\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09
\n 1\u3001\u5dee\u5206\u7535\u8377
\n 2\u3001Bader\u7535\u8377\u8ba1\u7b97\u4e0e\u7ed3\u679c\u5904\u7406
\n 3\u3001ELF\u8ba1\u7b97\u4e0e\u7ed3\u679c\u5904\u7406
\n 4\u3001\u90e8\u5206\u7535\u8377\u5bc6\u5ea6\u8ba1\u7b97\u4e0e\u7ed8\u56fe<\/p>\n\n\n
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