{"id":169893,"date":"2019-05-10T18:22:26","date_gmt":"2019-05-10T10:22:26","guid":{"rendered":"\/\/m.iemloyee.com\/?p=169893"},"modified":"2019-12-23T21:35:11","modified_gmt":"2019-12-23T13:35:11","slug":"%e6%83%b3%e5%ad%a6%e4%ba%8c%e7%bb%b4%e6%9d%90%e6%96%99%e8%ae%a1%e7%ae%97-%e5%b0%b1%e6%9d%a5%e6%9d%90%e6%96%99%e4%ba%ba%e8%ae%a1%e7%ae%97%e8%ae%ad%e7%bb%83%e8%90%a5%ef%bc%884%e6%9c%8827-29%e6%97%a5","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=169893","title":{"rendered":"\u5229\u7528vasp\u8fdb\u884c\u4e8c\u7ef4\u6750\u6599\u8ba1\u7b97 \u4e00\u5957\u89c6\u9891\u591f\u4e86\uff01"},"content":{"rendered":"

12\u6708\u5e95\u6750\u6599\u4eba\u8ba1\u7b97\u8bad\u7ec3\u8425\u7b2c\u4e5d\u7ad9\u4e3e\u884c\uff0c\u672c\u6b21\u57f9\u8bad\u4e3a\u4e8c\u7ef4\u6750\u6599\u8ba1\u7b97\u4e13\u9898\uff0c\u76f8\u5173\u89c6\u9891\u5df2\u7ecf\u526a\u8f91\u4e0a\u7ebf\u4e8e\u6750\u6599\u4ebaAPP<\/p>\n

\u57f9\u8bad\u8bb2\u5e08<\/strong><\/p>\n

\u91d1\u8001\u5e08\uff0c\u52a0\u62ff\u5927\u82f1\u5c5e\u54e5\u4f26\u6bd4\u4e9a\u5927\u5b66\u535a\u58eb\u6bd5\u4e1a\uff0c\u73b0\u56fd\u5185\u67d0\u9ad8\u6821\u52a9\u7406\u6559\u6388\uff0c\u957f\u671f\u4ece\u4e8b\u7eb3\u7c73\u6750\u6599\u7ed3\u6784\u548c\u6027\u8d28\u7684\u6a21\u62df\u8ba1\u7b97\u3002\u81f3\u4eca\u5df2\u5728J. Phys. Chem. Lett.\uff0cJ. Mater. Chem. A, 2D Mater. \u7b49\u5177\u6709\u5f71\u54cd\u529b\u7684\u671f\u520a\u4e0a\u53d1\u8868\u8bba\u658720\u4f59\u7bc7\uff0c\u5bf9VASP\u7b49\u76f8\u5173\u8ba1\u7b97\u8f6f\u4ef6\u6709\u4e30\u5bcc\u7684\u7ecf\u9a8c\u3002<\/p>\n

\u91d1\u8001\u5e08\u4e8e2018\u5e74\u7b7e\u7ea6\u6210\u4e3a\u6750\u6599\u4eba\u8ba1\u7b97\u79d1\u6280\u987e\u95ee\uff0c\u5e76\u4e8e2018\u5e748\u6708\u30012019\u5e744\u6708\u30018\u6708\u300112\u6708\u62c5\u4efb\u4e8c\u7ef4\u6750\u6599\u8ba1\u7b97\u7ebf\u4e0b\u57f9\u8bad\u8bb2\u5e08\u3002<\/p>\n

\u89c6\u9891\u5185\u5bb9<\/strong><\/p>\n

\u4e3b\u9898\u4e00\uff1a \u4ece0\u5f00\u59cb\u5b66VASP\uff08\u7b2c\u4e00\u5929\uff09
\n \u7b2c\u4e00\u8282\uff1a\u57fa\u7840\u7bc7
\n 1.1 \u8ba1\u7b97\u6750\u6599\u79d1\u5b66\u57fa\u7840<\/p>\n

1.2 \u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u53ca\u76f8\u5173\u8ba1\u7b97\u8f6f\u4ef6\u4ecb\u7ecd<\/p>\n

1.3 Linux\u7cfb\u7edf\u53ca\u547d\u4ee4\u7b80\u4ecb<\/p>\n

1.4 VASP\u8f6f\u4ef6\u4f7f\u7528\uff08\u8f93\u5165\u8f93\u51fa\u6587\u4ef6\u3001\u5173\u952e\u53c2\u6570\u8bf4\u660e\uff09<\/p>\n

1.5 VASP\u8ba1\u7b97\u6d41\u7a0b\u8bf4\u660e<\/p>\n

1.6 VASP\u5173\u952e\u53c2\u6570\u6d4b\u8bd5<\/p>\n

1.7 \u8d85\u7b97\u73af\u5883\u8bbe\u7f6e\u53ca\u4f5c\u4e1a\u63d0\u4ea4<\/p>\n

1.8 VASP\u7248\u672c\u4ecb\u7ecd\u53ca\u8d0b\u52bf\u6587\u4ef6\u4f7f\u7528\u8bf4\u660e<\/p>\n

\u7b2c\u4e8c\u8282\uff1a\u5b9e\u8df5\u7bc7<\/p>\n

2.1 \u5efa\u7acb\u4e00\u4e2a\u4e8c\u7ef4\u7ed3\u6784<\/p>\n

2.2 \u5bf9\u4e8c\u7ef4\u6750\u6599\u8fdb\u884c\u7ed3\u6784\u4f18\u5316<\/p>\n

2.3 \u8ba1\u7b97\u4e8c\u7ef4\u6750\u6599\u7684\u6001\u5bc6\u5ea6<\/p>\n

2.4 \u7528\u811a\u672c\u7ed8\u5236\u6001\u5bc6\u5ea6<\/p>\n

2.5 \u6295\u5f71\u6001\u5bc6\u5ea6\u7684\u8ba1\u7b97\u65b9\u6cd5<\/p>\n

2.6 \u80fd\u5e26\u8ba1\u7b97<\/p>\n

2.7 \u5149\u5438\u6536\u8c31\u8ba1\u7b97<\/p>\n

2.8 \u9759\u7535\u52bf\u8ba1\u7b97<\/p>\n

2.9 \u6742\u5316\u6cdb\u51fd\uff08HSE\uff09\u8ba1\u7b97\u65b9\u6cd5<\/p>\n

\u4e3b\u9898\u4e8c\uff1a\u6df1\u5165\u7814\u7a76\u4e8c\u7ef4\u6750\u6599\uff08\u7b2c\u4e8c\u5929\uff09<\/p>\n

\u7b2c\u4e00\u8282\uff1a\u4e8c\u7ef4\u6750\u6599<\/p>\n

1.1 \u4e8c\u7ef4\u6750\u6599\u4ecb\u7ecd\u53ca\u5e94\u7528<\/p>\n

1.2 \u6709\u6548\u8d28\u91cf\u8ba1\u7b97<\/p>\n

1.3 \u8f7d\u6d41\u5b50\u8fc1\u79fb\u7387\u8ba1\u7b97<\/p>\n

1.4 \u5f39\u6027\u5e38\u91cf\u8ba1\u7b97<\/p>\n

1.5 \u6768\u6c0f\u6a21\u91cf\u53ca\u6cca\u677e\u6bd4\u8ba1\u7b97<\/p>\n

1.6 \u542b\u6709\u81ea\u65cb\u6781\u5316\u7684\u8ba1\u7b97\u65b9\u6cd5<\/p>\n

1.7 \u94c1\u78c1\u53ca\u53cd\u94c1\u78c1\u6750\u6599\u8ba1\u7b97<\/p>\n

1.8 LDA+U\u8ba1\u7b97<\/p>\n

1.9 \u81ea\u65cb\u8f68\u9053\u8026\u5408\u53caRashba\u6548\u5e94<\/p>\n

\u7b2c\u4e8c\u8282\uff1a\u4e8c\u7ef4\u5f02\u8d28\u7ed3<\/p>\n

2.1 \u4e8c\u7ef4\u5f02\u8d28\u7ed3\u5206\u7c7b\u53ca\u5e94\u7528<\/p>\n

2.2 \u6784\u5efa\u4e8c\u7ef4\u5f02\u8d28\u7ed3\u7ed3\u6784\uff08\u7eb5\u5411\u5f02\u8d28\u7ed3\u3001\u6a2a\u5411\u5f02\u8d28\u7ed3\uff09<\/p>\n

2.3 \u8ba1\u7b97\u4e8c\u7ef4\u5f02\u8d28\u7ed3\u80fd\u5e26\u7ed3\u6784\uff08\u5076\u6781\u77e9\u4fee\u6b63\u3001vdW\u4fee\u6b63\uff09<\/p>\n

2.4 \u542b\u6709\u6743\u91cd\u7684\u80fd\u5e26\u8ba1\u7b97\u53ca\u7ed8\u5236<\/p>\n

2.5 \u90e8\u5206\u7535\u8377\u5bc6\u5ea6\u56fe\u3001\u5dee\u5206\u7535\u8377\u5bc6\u5ea6\u56fe\u7684\u7ed8\u5236<\/p>\n

2.6 \u80fd\u5e26\u6392\u5e03\uff08band alignment\uff09<\/p>\n

\u7b2c\u4e09\u8282\uff1a\u590d\u6742\u4e8c\u7ef4\u7ed3\u6784<\/p>\n

3.1 \u6784\u5efa\u590d\u6742\u7684\u4e8c\u7ef4\u6a21\u578b<\/p>\n

3.2 \u8ba1\u7b97\u7f3a\u9677\u6216\u6742\u8d28\u539f\u5b50\u5f62\u6210\u80fd<\/p>\n

3.3 \u8868\u9762\u5438\u9644\u80fd\u8ba1\u7b97<\/p>\n

3.4 \u4e8c\u7ef4\u534a\u5bfc\u4f53\u5668\u4ef6<\/p>\n

3.5 \u8096\u7279\u57fa\u52bf\u5792\u4f30\u7b97<\/p>\n

3.6 \u8fc7\u6e21\u6001\u641c\u7d22<\/p>\n

\u4e3b\u9898\u4e09\uff1abeyond VASP\uff08\u7b2c\u4e09\u5929\uff09<\/p>\n

\u7b2c\u4e00\u8282\uff1a\u78c1\u6027\u6750\u6599\u8ba1\u7b97<\/p>\n

1.1 Ising\u6a21\u578b\u4ecb\u7ecd<\/p>\n

1.2 \u5c45\u91cc\u6e29\u5ea6\u6a21\u62df<\/p>\n

\u7b2c\u4e8c\u8282\uff1a\u6fc0\u5b50\u8ba1\u7b97<\/p>\n

2.1 \u91c7\u7528GW\u65b9\u6cd5\u8ba1\u7b97\u4e8c\u7ef4\u6750\u6599\u80fd\u5e26\u7ed3\u6784<\/p>\n

2.2 BSE\u8ba1\u7b97\u65b9\u6cd5<\/p>\n

2.3 wannier90\u4f7f\u7528\u7b80\u4ecb<\/p>\n

2.4 \u8ba1\u7b97\u4e8c\u7ef4\u6750\u6599\u6fc0\u5b50\u7ed3\u5408\u80fd<\/p>\n

\u7b2c\u4e09\u8282 \u673a\u5668\u5b66\u4e60\u5728\u4e8c\u7ef4\u6750\u6599\u8bbe\u8ba1\u4e2d\u7684\u5e94\u7528<\/p>\n

3.1 \u5e38\u89c1\u673a\u5668\u5b66\u4e60\u7b97\u6cd5\u4ecb\u7ecd<\/p>\n

3.2 \u6750\u6599\u6570\u636e\u5e93\u4ecb\u7ecd<\/p>\n

3.3 \u5b9e\u4f8b\u4e00\uff1a\u9ad8\u901a\u91cf\u7b5b\u9009\u4e8c\u7ef4\u6750\u6599<\/p>\n

3.4 \u5b9e\u4f8b\u4e8c\uff1a\u7528\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u4e8c\u7ef4\u6750\u6599\u7684\u6027\u8d28<\/p>\n

 <\/p>\n

\u542c\u8bfe\u65b9\u6cd5<\/b><\/strong><\/p>\n

\u5728http:\/\/app.cailiaoren.com\/ \u6216\u5e94\u7528\u5b9d\uff08\u5404\u5927\u5e94\u7528\u5546\u5e97\u4e5f\u53ef\uff09\u4e0b\u8f7d\u6750\u6599\u4ebaAPP\uff0c\u5728APP\u5185\u641c\u7d22\u201c\u7cfb\u7edf\u5b66\u4e60\u4e8c\u7ef4\u6750\u6599\u8ba1\u7b97\u201d\uff0c\u5373\u53ef\u8fdb\u5165\u3002\uff08IOS\u7248APP\u5df2\u7ecf\u4e0a\u7ebf\uff0c\u8bfe\u7a0b\u8d2d\u4e70\u65b9\u5f0f\u8bf7\u5fae\u4fe1\u54a8\u8be2\u5ba2\u670d\uff09<\/p>\n

\"\"<\/p>\n

\u626b\u7801\u4e0b\u8f7d\u6750\u6599\u4ebaAPP<\/p>\n

\u8bfe\u7a0b\u552e\u4ef7<\/b><\/strong><\/p>\n

1399\u5143<\/p>\n

\u6ce8\u610f\u4e8b\u9879<\/strong><\/p>\n

\u672c\u8bfe\u7a0b\u5f00\u5177\u7535\u5b50\u53d1\u7968\u548c\u9080\u8bf7\u51fd\u3002<\/p>\n

\u8054\u7cfb\u65b9\u5f0f<\/b><\/strong><\/p>\n

\u5982\u6709\u7591\u95ee\u8bf7\u6dfb\u52a0\u5ba2\u670d\u5fae\u4fe1\uff08\u5fae\u4fe1\u53f7\uff1amaxw89\uff09\u3002<\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n","protected":false},"excerpt":{"rendered":"

12\u6708\u5e95\u6750\u6599\u4eba\u8ba1\u7b97\u8bad\u7ec3\u8425\u7b2c\u4e5d\u7ad9\u4e3e\u884c\uff0c\u672c\u6b21\u57f9\u8bad\u4e3a\u4e8c\u7ef4\u6750\u6599\u8ba1\u7b97\u4e13\u9898\uff0c\u76f8\u5173\u89c6\u9891\u5df2\u7ecf\u526a\u8f91\u4e0a\u7ebf\u4e8e\u6750\u6599\u4ebaAPP \u57f9\u8bad\u8bb2\u5e08 \u91d1\u8001\u5e08\uff0c\u52a0\u62ff\u5927\u82f1\u5c5e\u54e5\u4f26\u6bd4\u4e9a\u5927\u5b66\u535a\u58eb\u6bd5\u4e1a\uff0c\u73b0\u56fd\u5185\u67d0\u9ad8…<\/p>\n","protected":false},"author":2,"featured_media":169899,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[45],"tags":[],"class_list":["post-169893","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\/169893"}],"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=169893"}],"version-history":[{"count":45,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/169893\/revisions"}],"predecessor-version":[{"id":193145,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/169893\/revisions\/193145"}],"wp:featuredmedia":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/media\/169899"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=169893"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=169893"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=169893"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}