{"id":665,"date":"2024-10-05T12:28:17","date_gmt":"2024-10-05T04:28:17","guid":{"rendered":"https:\/\/rayray.moe\/?p=665"},"modified":"2026-02-21T19:12:20","modified_gmt":"2026-02-21T11:12:20","slug":"cp2k-shi-yong-yu-mof-cai-liao-ji-suan","status":"publish","type":"post","link":"https:\/\/rayray.moe\/?p=665","title":{"rendered":"CP2K \u4f7f\u7528\u4e0e MOF \u6750\u6599\u8ba1\u7b97"},"content":{"rendered":"<p>@tkaray CC-BY-NC(4.0) 2022.11.07 \/ 2026.02.12<\/p>\n<p>CP2K \u4f5c\u4e3a\u514d\u8d39, \u5f00\u6e90, \u5feb\u901f\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u8f6f\u4ef6\u5df2\u7ecf\u5f97\u5230\u4e86\u5e7f\u6cdb\u7684\u5e94\u7528, \u4f46\u76ee\u524d\u4e2d\u6587\u8d44\u6599\u8f83\u5c11, \u672c\u6587\u662f\u4e00\u4e9b\u4e2a\u4eba\u4f7f\u7528 CP2K \u5904\u7406 MOFs \u6750\u6599\u95ee\u9898\u7684\u7b80\u7565\u603b\u7ed3, \u6709\u65b0\u8d44\u6599\u5c06\u4f1a\u6301\u7eed\u66f4\u65b0.<\/p>\n<p>\u53e6\u5916, \u8fd9\u91cc\u6709\u4e00\u4e9b\u5173\u4e8e\u6742\u5316\u6cdb\u51fd\u76f8\u5173\u7684\u95ee\u9898\u4ec5\u5b58\u5728\u4e8e CP2K 2022 \u7248\u672c\u4e2d, \u6240\u4ee5\u53ef\u80fd\u548c\u6700\u65b0\u7248\u6709\u5fae\u5c0f\u5dee\u522b, \u63a8\u8350\u4f7f\u7528\u6700\u65b0\u7248\u672c\u7684 CP2K, \u80fd\u591f\u51cf\u5c11\u5f88\u591a\u9ebb\u70e6.<\/p>\n<p>\u5b98\u65b9\u94fe\u63a5:<\/p>\n<p><a href=\"https:\/\/www.cp2k.org\">cp2k website<\/a><\/p>\n<p><a href=\"https:\/\/github.com\/cp2k\/cp2k\">cp2k GitHub Repository<\/a><\/p>\n<h2><a id=\"1%E4%B8%80%E4%BA%9B%E5%80%BC%E5%BE%97%E5%85%B3%E5%BF%83%E7%9A%84%E9%97%AE%E9%A2%98\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>1 \u4e00\u4e9b\u503c\u5f97\u5173\u5fc3\u7684\u95ee\u9898<\/h2>\n<p>Q1. \u4e3a\u4ec0\u4e48\u8981\u4f7f\u7528 CP2K?<\/p>\n<p>MOFs \u6750\u6599\u7531\u91d1\u5c5e\u79bb\u5b50\u548c\u6709\u673a\u914d\u4f53\u7ec4\u6210, \u6676\u80de\u5c3a\u5bf8\u4e00\u822c\u90fd\u8d85\u8fc7 1000 \u00c5^3, \u539f\u5b50\u6570\u4e00\u822c\u5927\u4e8e 200. \u56e0\u6b64, MOFs \u6750\u6599\u7684\u8ba1\u7b97\u5bf9\u6548\u7387\u7684\u8981\u6c42\u6781\u9ad8, \u5982\u679c\u5355\u4e2a\u6676\u80de\u6709 1000 \u4ee5\u4e0a\u7684\u539f\u5b50, \u57fa\u672c\u4e5f\u5c31\u544a\u522b\u8f7b\u8f7b\u677e\u677e\u4f7f\u7528 VASP \u4e86. \u8fd8\u597d, CP2K \u6548\u7387\u6781\u9ad8, \u4f7f\u7528 64 \u6838\u5fc3\u8282\u70b9\u5bf9 500 \u539f\u5b50\u7684 MOFs \u7ed3\u6784\u4f18\u5316, \u4e00\u822c\u4e5f\u53ef\u4ee5\u5728 2-3 \u5929\u5b8c\u6210, 1000 \u539f\u5b50\u4ee5\u4e0a\u4e5f\u4e0d\u662f\u5f88\u79bb\u8c31 (\u53ef\u80fd\u8981\u4e00\u661f\u671f\u4ee5\u4e0a, \u60f3\u60f3 300 \u539f\u5b50\u7684 Gaussian \u6742\u5316\u6cdb\u51fd\u4f18\u5316\u65f6\u95f4).<\/p>\n<p>\u6b63\u56e0\u4e3a CP2K \u7684\u9ad8\u6548\u7387, \u8d8a\u6765\u8d8a\u591a\u7684 MOFs \u6750\u6599\u8ba1\u7b97\u4f1a\u9009\u62e9 CP2K \u8fdb\u884c\u4ece\u5934\u7b97\u5206\u5b50\u52a8\u529b\u5b66 (AIMD) \u7684\u8f6f\u4ef6. \u56e0\u6b64, \u5b66\u4e60 CP2K \u5bf9\u4e8e\u7cbe\u51c6\u63cf\u8ff0 MOFs \u6750\u6599\u7684\u6027\u8d28\u5927\u6709\u5e2e\u52a9.<\/p>\n<p>Q2. \u5728\u54ea\u91cc\u80fd\u591f\u5b66\u4e60 CP2K?<\/p>\n<p>CP2K \u7684\u5b98\u7f51 reference manual \u5199\u7684\u6bd4\u8f83&quot;\u9e21\u808b&quot;, \u53ea\u5bf9\u61c2\u5f97\u5982\u4f55\u505a\u76f8\u5173\u8ba1\u7b97\u7684\u4eba\u6709\u7528, \u5bf9\u4e8e\u65b0\u624b\u5e2e\u52a9\u4e0d\u5927. \u4f46\u662f\u5b98\u7f51\u7684\u4e00\u4e9b workshop \u503c\u5f97\u53c2\u8003, \u53ea\u8981\u5728\u5b98\u7f51\u53f3\u4e0a\u89d2\u641c\u7d22\u5c31\u80fd\u67e5\u5230\u76f8\u5173\u4fe1\u606f.<\/p>\n<p>\u7531\u4e8e CP2K \u662f\u5f00\u6e90\u514d\u8d39\u7684\u8f6f\u4ef6, \u56e0\u6b64\u6ca1\u6709\u56fd\u5185\u7684\u9500\u552e\u4ee3\u7406, \u4e5f\u5c31\u57fa\u672c\u6ca1\u6709\u4eba\u7ec4\u7ec7\u76f8\u5173\u57f9\u8bad, \u90a3\u4e48\u7b2c\u4e09\u65b9\u8d44\u6599\u5c31\u5f88\u91cd\u8981. <a href=\"http:\/\/bbs.keinsci.com\/forum.php\">\u8ba1\u7b97\u5316\u5b66\u516c\u793e<\/a> \u7684\u7b2c\u4e00\u6027\u539f\u7406\u677f\u5757\u6709\u5927\u91cf\u7684\u8ba8\u8bba\u5185\u5bb9, \u5362\u5929\u8001\u5e08\u4e5f\u6709\u57fa\u4e8e CP2K \u7684\u7b2c\u4e00\u6027\u57f9\u8bad\u73ed. \u9664\u6b64\u4e4b\u5916, \u6709\u4e00\u4e9b CP2K \u7684\u4e2d\u6587\u8d44\u6599\u4e5f\u80fd\u591f\u53c2\u8003\u4e00\u4e0b, \u6bd4\u5982 <a href=\"https:\/\/wiki.cheng-group.net\">https:\/\/wiki.cheng-group.net<\/a>.<\/p>\n<h2><a id=\"2-cp2k%E7%9A%84%E5%AE%89%E8%A3%85\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>2 CP2K \u7684\u5b89\u88c5<\/h2>\n<p>\u76ee\u524d\u8fd9\u7c7b\u8d44\u6599\u5df2\u7ecf\u6709\u5f88\u591a, \u5728 bilibili \u4e5f\u80fd\u641c\u5230\u4e00\u4e9b\u5f55\u5c4f\u6559\u7a0b. \u4e2a\u4eba\u63a8\u8350\u4f7f\u7528 singularity \u7248\u672c, \u4e00\u6b21\u7f16\u8bd1\u5728\u54ea\u91cc\u90fd\u80fd\u7528 (\u5982\u679c\u7528\u522b\u4eba\u7684 sif \u955c\u50cf\u8fde\u7f16\u8bd1\u90fd\u7701\u4e0b\u4e86). \u9700\u8981\u6ce8\u610f\u7684\u662f\u8d85\u7b97\u4e2d\u7684 CP2K \u7ecf\u5e38\u7f3a\u5c11\u529f\u80fd, \u65e0\u6cd5\u8dd1\u901a\u5168\u90e8\u7684\u6d4b\u8bd5. \u5373\u4f7f\u5728\u8d85\u7b97\u4e2d\u4f7f\u7528, \u4e5f\u53ef\u4ee5\u901a\u8fc7 singularity \u65b9\u5f0f\u8c03\u7528\u81ea\u5df1\u7f16\u8bd1\u597d\u7684\u7248\u672c.<\/p>\n<p>\u6211\u81ea\u5df1\u7684\u8bb0\u5f55\u53ef\u4ee5\u89c1 <a href=\"https:\/\/tkaray.github.io\/2022-08-11-cp2k-install.html\">CP2K \u5728 Docker \/ Singularity \u5bb9\u5668\u4e2d\u7684\u5b89\u88c5 (v2022.1)<\/a><\/p>\n<blockquote>\n<p>\u66f4\u65b0: \u73b0\u5728\u53ef\u4ee5\u76f4\u63a5\u7528 docker pull \u7684\u529e\u6cd5\u62c9\u53d6\u4e86, \u6d41\u7a0b\u89c1<a href=\"https:\/\/github.com\/cp2k\/cp2k-containers\">\u94fe\u63a5<\/a><\/p>\n<\/blockquote>\n<p>macOS \u4e5f\u53ef\u4ee5\u4f7f\u7528 brew <a href=\"https:\/\/formulae.brew.sh\/formula\/cp2k#default\">\u94fe\u63a5<\/a><\/p>\n<p>\u5982\u679c\u4f7f\u7528\u7684\u662f\u865a\u62df\u5316\u65b9\u6848, \u53c2\u8003\u4ee5\u4e0b\u8fd0\u884c\u811a\u672c:<\/p>\n<pre><code class=\"language-bash\">export SIF=\/home\/tkaray\/cp2k-2023.2\nexport cpucores=36\nsingularity run -B ${PWD}:\/mnt -H \/mnt ${SIF} \\\nmpiexec -np ${cpucores} cp2k.psmp $1 |tee ${2:-cp2k.out}\n<\/code><\/pre>\n<p>\u5efa\u8bae\u7528\u6c99\u76d2\u6a21\u5f0f\u8fd0\u884c\u865a\u62df\u73af\u5883, \u65b9\u4fbf\u8c03\u6574 OMP_NUM_THREADS.<\/p>\n<h2><a id=\"3-mofs%E6%9D%90%E6%96%99%E7%9A%84%E8%AE%A1%E7%AE%97%E5%87%86%E5%A4%87\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>3 MOFs \u6750\u6599\u7684\u8ba1\u7b97\u51c6\u5907<\/h2>\n<p>MOFs \u6750\u6599\u9700\u8981\u7279\u522b\u6ce8\u610f\u7684\u662f cif \u6587\u4ef6\u7684\u5904\u7406\u548c\u81ea\u65cb\u591a\u91cd\u5ea6\u7684\u9009\u62e9.<\/p>\n<h3><a id=\"3-1-cif%E6%96%87%E4%BB%B6%E7%9A%84%E5%A4%84%E7%90%86\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>3.1 cif \u6587\u4ef6\u7684\u5904\u7406<\/h3>\n<p>\u6676\u4f53\u7ed3\u6784\u6570\u636e\u4e00\u822c\u90fd\u4f1a\u4f5c\u4e3a\u7ed3\u6784\u4f18\u5316\u7684\u521d\u731c, \u5e76\u57fa\u4e8e\u4f18\u5316\u540e\u7684\u7ed3\u679c\u8fdb\u884c\u540e\u7eed\u8ba1\u7b97. MOFs \u6750\u6599\u4e2d\u7ecf\u5e38\u4f1a\u89e3\u6790\u51fa\u6e38\u79bb\u6eb6\u5242\u6216\u79bb\u5b50, \u9aa8\u67b6\u6709\u65e0\u5e8f\u7ed3\u6784, \u8fd9\u4e9b\u95ee\u9898\u90fd\u9700\u8981\u5904\u7406.<\/p>\n<p>\u5bf9\u4e8e\u6e38\u79bb\u7684\u6eb6\u5242\u5206\u5b50, \u5982\u679c\u5bf9\u4e8e\u76ee\u6807\u7684\u6750\u6599\u6027\u8d28\u4e0d\u91cd\u8981\u4e14\u57fa\u672c\u548c\u9aa8\u67b6\u6ca1\u4f5c\u7528, \u53ef\u4ee5\u53bb\u9664. \u4f46\u9aa8\u67b6\u82e5\u5e26\u6709\u7535\u8377, \u6e38\u79bb\u79bb\u5b50\u5219\u4e0d\u80fd\u53bb\u9664. \u53bb\u9664\u8fc7\u7a0b\u53ef\u4ee5\u5728 Olex 2, Diamond, MS \u7b49\u8f6f\u4ef6\u4e2d\u8fdb\u884c. \u5982\u679c\u7a7a\u8154\u4e2d\u7684\u9634\u9633\u79bb\u5b50\u4e0d\u80fd\u89e3\u51fa, \u4e5f\u53ef\u4ee5\u8003\u8651\u6839\u636e\u5408\u6210\u8fc7\u7a0b\u5728\u9aa8\u67b6\u4e2d\u6dfb\u52a0\u5047\u7684\u9634\u9633\u79bb\u5b50 (\u6bd4\u5982\u6c2f\u79bb\u5b50, \u4e8c\u7532\u80fa\u9633\u79bb\u5b50\u7b49) \u653e\u7f6e\u5728\u548c\u9aa8\u67b6\u4e0d\u53d1\u751f\u4f5c\u7528\u7684\u4f4d\u7f6e, \u4f46\u8bf7\u6ce8\u610f\u6dfb\u52a0\u539f\u5b50\u4e0d\u5e94\u6539\u53d8\u6750\u6599\u7684\u6027\u8d28.<\/p>\n<blockquote>\n<p>2024.10.04 \u66f4\u65b0: \u5bf9\u4e8e CP2K \u6765\u8bf4, \u76f4\u63a5\u8bbe\u7f6e\u9aa8\u67b6\u5e26\u7535\u8377\u53ef\u80fd\u6bd4\u8bbe\u7f6e\u79bb\u5b50\u66f4\u53ef\u9760, \u4f46\u53ef\u80fd\u6709\u4e9b\u6027\u8d28\u8ba1\u7b97\u4f1a\u5b58\u5728\u95ee\u9898, \u9700\u8981\u8fdb\u4e00\u6b65\u6d4b\u8bd5.<\/p>\n<\/blockquote>\n<p>CP2K \u7684\u8ba1\u7b97\u4e2d\u4e0d\u5141\u8bb8\u5206\u6570\u5360\u6709\u7387\u7684\u5b58\u5728, \u65e0\u5e8f\u7ed3\u6784\u5fc5\u987b\u5220\u6389\u90e8\u5206\u539f\u5b50\u4fdd\u7559\u5355\u5957\u7ed3\u6784. \u5220\u9664\u8fc7\u7a0b\u4e5f\u53ef\u4ee5\u5728\u524d\u6587\u6240\u8ff0\u8f6f\u4ef6\u4e2d\u8fdb\u884c, \u91cd\u65b0\u4fdd\u5b58 cif \u5373\u53ef. \u5982\u679c\u9700\u8981\u8003\u5bdf\u63ba\u6742\u6027\u8d28, \u5219\u9700\u8981\u6784\u5efa\u8d85\u80de.<\/p>\n<h3><a id=\"3-2%E9%87%91%E5%B1%9E%E7%9A%84%E5%A4%84%E7%90%86\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>3.2 \u91d1\u5c5e\u7684\u5904\u7406<\/h3>\n<p>\u5982\u524d\u6587\u6240\u8ff0, MOFs \u6750\u6599\u5747\u5305\u542b\u91d1\u5c5e, \u5f88\u591a\u90fd\u662f\u8fc7\u6e21\u6216\u7a00\u571f\u91d1\u5c5e, \u56e0\u6b64\u9700\u8981\u4fee\u6539\u81ea\u65cb\u591a\u91cd\u5ea6\u8bbe\u5b9a. \u5982\u679c\u6750\u6599\u4e2d\u6ca1\u6709\u5355\u7535\u5b50, \u90a3\u4e48\u81ea\u65cb\u591a\u91cd\u5ea6\u4e00\u822c\u4e3a 1, \u5982\u679c\u751f\u6210\u5de5\u7a0b\u6587\u4ef6 (\u89c1\u4e0b\u4e00\u90e8\u5206) \u540e\u53d1\u73b0\u81ea\u65cb\u591a\u91cd\u5ea6\u4e3a 2, \u90a3\u4e48\u7ed3\u6784\u80af\u5b9a\u6709\u95ee\u9898. \u5982\u679c\u6750\u6599\u4e2d\u6709\u5355\u7535\u5b50, \u90a3\u4e48\u9700\u8981\u6839\u636e\u5355\u4e2a\u6676\u80de\u4e2d\u5355\u7535\u5b50\u6570\u76ee S \u8bbe\u7f6e\u81ea\u65cb\u591a\u91cd\u5ea6\u4e3a 2S+1. \u6bd4\u5982, \u6750\u6599\u4e2d\u6709 4 \u4e2a Mn(II), \u90a3\u4e48\u81ea\u65cb\u591a\u91cd\u5ea6\u5c31\u5e94\u8be5\u662f 41. \u5bf9\u4e8e\u5177\u6709\u9ad8\u4f4e\u81ea\u65cb\u53ef\u80fd\u6027\u7684\u6750\u6599, \u9700\u8981\u8003\u8651\u5c06\u81ea\u65cb\u591a\u91cd\u5ea6\u5206\u522b\u8bbe\u5b9a\u5e76\u8fdb\u884c\u80fd\u91cf\u5bf9\u6bd4, \u5177\u4f53\u60c5\u51b5\u53ef\u80fd\u66f4\u4e3a\u590d\u6742. \u5f53\u91d1\u5c5e\u5e26\u6709\u5355\u7535\u5b50\u65f6, \u9700\u8981\u5728\u57fa\u7ec4\u8bbe\u7f6e\u90e8\u5206\u6dfb\u52a0 MAGNETIZATION \u9879\u6307\u5b9a\u5355\u7535\u5b50\u6570\u76ee.<\/p>\n<p>\u53e6\u5916, \u5982\u679c\u9700\u8981\u8fdb\u884c UKS \u4e09\u91cd\u6001\u7ed3\u6784\u4f18\u5316, \u4e5f\u53ef\u4ee5\u9009\u62e9\u5c06\u81ea\u65cb\u591a\u91cd\u5ea6\u8bbe\u7f6e\u4e3a 3 \u5e76\u4f18\u5316, \u6b64\u65f6\u80fd\u591f\u5f97\u5230 T1 \u6001\u7684\u6676\u4f53\u7ed3\u6784. \u6676\u4f53\u7684 TDDFPT \u548c\u56e2\u7c07\u7684 TDDFT \u8ba1\u7b97\u6709\u5f88\u5927\u533a\u522b, \u8fd9\u70b9\u5c06\u5728\u540e\u7eed\u8fdb\u4e00\u6b65\u8bf4\u660e.<\/p>\n<h2><a id=\"4%E8%BE%93%E5%85%A5%E6%96%87%E4%BB%B6%E7%9A%84%E7%94%9F%E6%88%90\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>4 \u8f93\u5165\u6587\u4ef6\u7684\u751f\u6210<\/h2>\n<h3><a id=\"4-1%E5%BF%AB%E9%80%9F%E7%94%9F%E6%88%90%E5%8F%AF%E8%BF%90%E8%A1%8C%E7%9A%84-cp2k%E8%BE%93%E5%85%A5%E6%96%87%E4%BB%B6\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>4.1 \u5feb\u901f\u751f\u6210\u53ef\u8fd0\u884c\u7684 CP2K \u8f93\u5165\u6587\u4ef6<\/h3>\n<p>\u5728\u8be6\u7ec6\u4e86\u89e3\u8f93\u5165\u6587\u4ef6\u5185\u5bb9\u524d, \u6709\u5fc5\u8981\u5148\u751f\u6210\u4e00\u4e2a\u80fd\u591f\u6b63\u5e38\u8fd0\u884c\u7684\u6587\u4ef6. CP2K \u7684\u5de5\u7a0b\u6587\u4ef6\u6bd4\u8f83&quot;\u53cd\u4eba\u7c7b&quot;, \u4f46 Multiwfn \u80fd\u591f\u6709\u6548\u89e3\u51b3\u8be5\u95ee\u9898. \u5362\u5929\u8001\u5e08\u7684\u6587\u7ae0 <a href=\"http:\/\/sobereva.com\/587\">\u4f7f\u7528Multiwfn\u975e\u5e38\u4fbf\u5229\u5730\u521b\u5efaCP2K\u7a0b\u5e8f\u7684\u8f93\u5165\u6587\u4ef6<\/a> \u8be6\u7ec6\u63cf\u8ff0\u4e86 Multiwfn \u7684 CP2K \u6587\u4ef6\u751f\u6210\u529f\u80fd, \u975e\u5e38\u597d\u7528.<\/p>\n<h3><a id=\"4-2%E8%BE%93%E5%85%A5%E6%96%87%E4%BB%B6%E7%BB%93%E6%9E%84%E4%B8%8E%E6%8A%A5%E9%94%99%E6%A3%80%E6%9F%A5\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>4.2 \u8f93\u5165\u6587\u4ef6\u7ed3\u6784\u4e0e\u62a5\u9519\u68c0\u67e5<\/h3>\n<p>\u521a\u5f00\u59cb\u7528 CP2K \u65f6\u4f1a\u89c9\u5f97\u5b66\u4e60\u66f2\u7ebf\u975e\u5e38\u9661\u5ced, \u4f46\u662f\u7528\u4e86\u4e00\u6bb5\u65f6\u95f4\u540e\u4f1a\u53d1\u73b0\u8be5\u8f6f\u4ef6\u7684\u8f93\u5165\u6587\u4ef6\u975e\u5e38\u6e05\u6670, \u6bd4\u8d77 VASP \u8f83\u4e3a\u5e73\u9762\u5316, \u57fa\u4e8e\u6570\u5b57\u8bbe\u7f6e\u9879\u7684 INCAR \u5f62\u5f0f, \u5f53\u9700\u8981\u4f7f\u7528\u529f\u80fd\u8f83\u591a\u65f6, \u4ee5\u591a\u5c42\u7ea7, \u5173\u952e\u8bcd\u7684\u8bbe\u7f6e\u65b9\u5f0f\u4f1a\u66f4\u52a0\u6e05\u6670\u53ef\u9760.<\/p>\n<p>CP2K \u7684\u8bbe\u7f6e\u6587\u4ef6\u4e00\u822c\u53ea\u6709\u4e00\u4e2a, \u5176\u4e2d\u540c\u65f6\u5305\u62ec\u4e86\u6676\u80de\u4fe1\u606f\u548c\u5de5\u7a0b\u5185\u5bb9. \u5e38\u7528\u90e8\u5206\u4e0e\u529f\u80fd\u5982\u4e0b:<\/p>\n<ul>\n<li>GLOBAL: \u5168\u5c40\u8bbe\u7f6e<\/li>\n<li>FORCE_EVAL: \u5305\u542b\u57fa\u4e8e DFT \u80fd\u91cf\u8ba1\u7b97\u7684\u4e3b\u8981\u8bbe\u7f6e\n<ul>\n<li>DFT: \u5305\u542b DFT \u63a7\u5236\u9879<\/li>\n<li>DFT-PRINT: \u5305\u542b\u80fd\u5e26\u7ed3\u6784, PDOS \u7b49\u9879\u76ee<\/li>\n<li>PROPERTIES: \u5305\u542b\u539f\u5b50\u7535\u8377, \u7ebf\u6027\u54cd\u5e94, TDDFT \u7b49\u6027\u8d28<\/li>\n<\/ul>\n<\/li>\n<li>MOTION:  \u5305\u542b\u7ed3\u6784\u4f18\u5316, MD, MC \u7b49\u5185\u5bb9<\/li>\n<\/ul>\n<p>\u4e0d\u6e05\u695a\u6027\u8d28\u9879\u76ee\u65f6, \u53ef\u4ee5\u5728 CP2K \u5b98\u7f51\u641c\u7d22 tutorial. \u5f53\u7a0b\u5e8f\u62a5\u9519\u9000\u51fa\u65f6, \u53ef\u4ee5\u6839\u636e\u62a5\u9519\u4fe1\u606f<strong>\u641c\u7d22\u6e90\u4ee3\u7801<\/strong>, \u4e5f\u53ef\u4ee5\u5728 Google \u4e0a\u641c\u7d22 CP2K Google Group \u7684\u8ba8\u8bba.<\/p>\n<h3><a id=\"4-3%E5%9F%BA%E7%BB%84%E7%9A%84%E9%80%89%E6%8B%A9\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>4.3 \u57fa\u7ec4\u7684\u9009\u62e9<\/h3>\n<p>CP2K \u7684\u63a8\u8350\u57fa\u7ec4\u662f\u9488\u5bf9\u8be5\u8f6f\u4ef6\u4e13\u95e8\u4f18\u5316\u7684 MOLOPT \u57fa\u7ec4 (\u914d\u5408 GTH \u8d5d\u52bf), \u4e00\u822c\u90fd\u53ef\u4ee5\u76f4\u63a5\u4f7f\u7528. \u5f53\u4f7f\u7528 Multiwfn \u65f6, MOFs \u6750\u6599\u7684\u91d1\u5c5e\u6216\u91cd\u65e0\u673a\u5143\u7d20\u57fa\u7ec4\u8bbe\u7f6e\u9700\u8981\u8fdb\u884c\u4e00\u5b9a\u4fee\u6539, \u5305\u62ec\u66f4\u6362\u57fa\u7ec4\u540d\u79f0\u548c\u6539\u53d8\u5f15\u7528\u9879\u76ee. \u65b9\u6cd5\u5f88\u7b80\u5355, \u53ea\u9700\u8981\u5728 CP2K \u7684\u6e90\u4ee3\u7801, data \u6587\u4ef6\u5939\u4e2d\u641c\u7d22\u5bf9\u5e94\u7684\u5143\u7d20, \u5e76\u5728\u5de5\u7a0b\u6587\u4ef6\u4e2d\u5199\u5165\u8be5\u57fa\u7ec4\u540d\u548c\u5bf9\u5e94\u6587\u4ef6\u540d\u5373\u53ef.<\/p>\n<p>\u4f8b\u5982, \u5982\u679c\u6211\u4eec\u60f3\u4f7f\u7528 Zn \u7684\u57fa\u7ec4 TZVP-MOLOPT-SR-GTH, \u90a3\u4e48\u5c06\u57fa\u7ec4\u90e8\u5206 Zn \u6240\u4f7f\u7528\u7684\u57fa\u7ec4\u540d\u6539\u4e3a TZVP-MOLOPT-SR-GTH \u540e, \u518d\u5728 DFT \u90e8\u5206\u4e2d\u589e\u52a0\u4e00\u884c:<\/p>\n<pre><code class=\"language-FORTRAN\">BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL\n<\/code><\/pre>\n<p>\u5982\u679c\u4f7f\u7528\u8d85\u7b97\u8282\u70b9\u9047\u5230\u627e\u4e0d\u5230 BASIS_SET \u6587\u4ef6\u7684\u60c5\u51b5, \u4e00\u822c\u662f CP2K_DATA_DIR \u73af\u5883\u53d8\u91cf\u8bbe\u7f6e\u5b58\u5728\u95ee\u9898, \u8fd9\u65f6\u5019\u9700\u8981\u81ea\u5df1\u51c6\u5907\u4e00\u5957\u6587\u4ef6 (\u628a\u6e90\u4ee3\u7801\u62f7\u8d1d\u4e0a\u53bb), \u7136\u540e\u5728<\/p>\n<pre><code class=\"language-plain_text\">module load cp2k\n# \u6216\u5bf9\u4e8e\u81ea\u5df1\u914d\u7f6e\u7684cp2k\nexport PATH=$PATH:\/path\/to\/cp2k\/bin\n<\/code><\/pre>\n<p>\u4e0b\u4e00\u884c\u8865\u4e0a\u6e90\u4ee3\u7801 data \u6587\u4ef6\u5939\u7684\u4f4d\u7f6e:<\/p>\n<pre><code class=\"language-plain_text\">export CP2K_DATA_DIR=\/path\/to\/cp2k\/data\n<\/code><\/pre>\n<p>\u7531\u4e8eMOFs \u6750\u6599\u7684\u6676\u80de\u4e00\u822c\u8f83\u5927, \u4e3a\u4e86\u4fdd\u8bc1\u7cbe\u5ea6\u4e0e\u901f\u5ea6\u7684\u5e73\u8861, \u6211\u4eec\u4e00\u822c\u4f1a\u9009\u62e9 2-zeta \u57fa\u7ec4, \u5373 DZV\/DZVP \u5f00\u5934\u7684\u57fa\u7ec4. \u5e38\u89c1\u7684\u5305\u62ec DZVP-GTH-PBE, DZVP-MOLOPT-SR-GTH\u548cDZVP-MOLOPT-PBE-GTH \u7b49, \u8fd9\u4e09\u79cd\u57fa\u7ec4\u90fd\u662f 2-zeta \u57fa\u7ec4, \u7cbe\u5ea6\u4f9d\u6b21\u63d0\u5347, \u8ba1\u7b97\u91cf\u4e5f\u9010\u6e10\u589e\u957f. \u5982\u679c\u60f3\u8981\u9ad8\u7cbe\u5ea6\u5c31\u9009\u62e9\u6700\u540e\u4e00\u7c7b. \u5f53\u7136, \u5982\u679c\u60f3\u8981\u66f4\u597d\u7684\u7ed3\u679c, \u53ef\u4ee5\u5c06\u91cd\u91d1\u5c5e\u539f\u5b50\u7684\u57fa\u7ec4\u63d0\u5347\u5230 3-zeta (\u5373 TZVP \u5f00\u5934\u7684\u57fa\u7ec4).<\/p>\n<p>\u9700\u8981\u6ce8\u610f\u7684\u662f, \u914d\u5408 GTH \u8d5d\u52bf\u4f7f\u7528\u7684 GPW \u57fa\u7ec4\u4e0d\u80fd\u4e0e\u4e0e\u5168\u7535\u5b50 GAPW \u57fa\u7ec4\u540c\u65f6\u4f7f\u7528.<\/p>\n<h3><a id=\"4-4%E8%BE%93%E5%85%A5%E6%96%87%E4%BB%B6%E7%9A%84%E8%B0%83%E6%95%B4\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>4.4 \u8f93\u5165\u6587\u4ef6\u7684\u8c03\u6574<\/h3>\n<p>\u6676\u80de\u5c3a\u5bf8, \u57fa\u7ec4, \u8272\u6563\u6821\u6b63, \u622a\u65ad\u80fd\u7b49\u662f MOFs \u6750\u6599\u9700\u8981\u9996\u5148\u5173\u6ce8\u7684\u8bbe\u7f6e\u9879.<\/p>\n<p>\u5bf9\u4e8e PBE \u7eaf\u6cdb\u51fd\u4f18\u5316, \u8d85\u8fc7 500 \u539f\u5b50\u5c31\u6bd4\u8f83\u6162\u4e86. CP2K \u7684 OT \u65b9\u6cd5\u76f8\u6bd4 Diagonalization \u66f4\u4e3a\u8fc5\u901f, \u4f46\u4ec5\u652f\u6301 Gamma \u70b9\u4f18\u5316. \u56e0\u6b64, \u4e3a\u4e86\u5728\u901f\u5ea6\u548c\u7cbe\u786e\u5ea6\u4e2d\u53d6\u5f97\u5e73\u8861, \u5f53 MOFs \u6750\u6599\u7684\u5404\u65b9\u5411\u6676\u80de\u5c3a\u5bf8\u5927\u4e8e\u7b49\u4e8e 20 \u00c5 (\u6b64\u65f6\u6676\u80de\u5c3a\u5bf8\u7ea6 8000 \u00c5^3) \u65f6\u53ef\u4ee5\u9009\u62e9\u5355 Gamma \u70b9\u4f18\u5316, \u800c\u67d0\u4e2a\u65b9\u5411\u5c0f\u4e8e 15 \u00c5 \u65f6\u5e94\u5f53\u8003\u8651\u9009\u62e9\u6269\u80de\u540e\u4f7f\u7528 OT \u7b97\u6cd5, \u6216\u4f7f\u7528 Diagonalization \u65b9\u6cd5\u5e76\u5728\u8be5\u65b9\u5411\u589e\u52a0 K \u70b9\u6570\u91cf, \u54ea\u79cd\u65b9\u6cd5\u80fd\u6536\u655b (\u800c\u4e14\u591f\u5feb) \u5c31\u7528\u54ea\u79cd.<\/p>\n<p>\u5bf9\u4e8e\u622a\u65ad\u80fd, \u4e00\u822c\u9700\u8981\u8fdb\u884c\u622a\u65ad\u80fd\u6d4b\u8bd5, \u5b98\u7f51\u7684\u8d44\u6599\u5199\u7684\u5df2\u7ecf\u5f88\u6e05\u695a <a href=\"https:\/\/www.cp2k.org\/howto:converging_cutoff\">How to Converge the CUTOFF and REL_CUTOFF<\/a>. \u5bf9\u4e8e\u7ed3\u6784\u4f18\u5316, \u622a\u65ad\u80fd\u8bbe\u7684\u592a\u9ad8\u610f\u4e49\u4e0d\u5927, \u901f\u5ea6\u53d8\u6162\u6548\u679c\u4e5f\u6ca1\u4ec0\u4e48\u53d8\u5316. \u4f46\u662f\u80fd\u91cf\u8ba1\u7b97\u53ef\u80fd\u9700\u8981\u8bbe\u5b9a\u8f83\u9ad8\u7684\u622a\u65ad\u80fd (\u4e0d\u77e5\u9053\u9009\u62e9 2000 Ry. \u622a\u65ad\u80fd\u7684\u6587\u7ae0\u7b97\u4e86\u591a\u4e45&#8230;).<\/p>\n<p>\u8272\u6563\u6821\u6b63\u9009\u62e9 DFT-D3(BJ) \u5373\u53ef, \u5bf9\u4e8e\u6709\u673a\u914d\u4f53\u8f83\u591a\u7684 MOFs \u6750\u6599\u7ed3\u6784\u4f18\u5316\u4ee5\u53ca\u5f31\u76f8\u4e92\u4f5c\u7528\u5904\u7406\u90fd\u6709\u4e00\u5b9a\u589e\u76ca\u6548\u679c.<\/p>\n<h3><a id=\"4-5%E6%88%AA%E6%96%AD%E8%83%BD%E7%9A%84%E8%AE%BE%E5%AE%9A\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>4.5 \u622a\u65ad\u80fd\u7684\u8bbe\u5b9a<\/h3>\n<p>\u622a\u65ad\u80fd\u9700\u8981\u8fdb\u884c\u6536\u655b\u6027\u6d4b\u8bd5, \u4f46\u5077\u61d2\u4e00\u822c\u4e5f\u5c31\u7701\u4e0b\u6765\u4e86. \u6d4b\u8bd5\u65b9\u6cd5\u89c1 <a href=\"https:\/\/manual.cp2k.org\/trunk\/methods\/dft\/cutoff.html\">How to Converge the CUTOFF and REL_CUTOFF<\/a><\/p>\n<h2><a id=\"5%E8%83%BD%E9%87%8F%E8%AE%A1%E7%AE%97%E4%B8%8E%E7%BB%93%E6%9E%84%E4%BC%98%E5%8C%96\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>5 \u80fd\u91cf\u8ba1\u7b97\u4e0e\u7ed3\u6784\u4f18\u5316<\/h2>\n<h3><a id=\"5-1%E8%83%BD%E9%87%8F%E8%AE%A1%E7%AE%97\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>5.1 \u80fd\u91cf\u8ba1\u7b97<\/h3>\n<p>CP2K \u7684\u5168\u5c40\u8ba1\u7b97\u6a21\u5f0f\u6709\u591a\u79cd\u8bbe\u7f6e, \u5176\u4e2d\u6700\u57fa\u672c\u7684\u662f\u80fd\u91cf\u8ba1\u7b97. CP2K \u7684 PDOS, \u80fd\u5e26, TDDFT \u7b49\u8ba1\u7b97\u4e00\u822c\u90fd\u5728\u80fd\u91cf\u8ba1\u7b97\u6a21\u5f0f\u4e0b\u8fdb\u884c. \u8bbe\u7f6e\u65b9\u6cd5\u4e3a <code>RUN_TYPE energy<\/code>.<\/p>\n<pre><code class=\"language-FORTRAN\">&amp;GLOBAL\n  PROJECT ch2o_pbe0_rks_s_tddfpt_admm2\n  RUN_TYPE energy\n  PRINT_LEVEL low\n&amp;END GLOBAL\n<\/code><\/pre>\n<p>\u6b64\u5916, \u5728 <code>GLOBAL<\/code> \u4e2d, \u8fd8\u53ef\u4ee5\u8bbe\u7f6e\u7a0b\u5e8f\u8f93\u51fa\u7684\u4fe1\u606f\u91cf. \u8bb8\u591a\u5185\u5bb9\u9700\u8981\u5728 <code>PRINT_LEVEL MEDIUM<\/code> \u5c42\u7ea7\u624d\u80fd\u770b\u5230, \u6b64\u65f6\u9700\u8981\u8fdb\u884c\u8c03\u6574.<\/p>\n<h3><a id=\"5-2%E7%BB%93%E6%9E%84%E4%BC%98%E5%8C%96\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>5.2 \u7ed3\u6784\u4f18\u5316<\/h3>\n<p>CP2K \u7684\u7ed3\u6784\u4f18\u5316\u5305\u62ec GEO_OPT \u548c CELL_OPT \u4e24\u79cd, \u5206\u522b\u5bf9\u5e94\u4f18\u5316\u7ed3\u6784\u4e0e\u4f18\u5316\u6676\u80de\u4e0e\u7ed3\u6784. \u53ea\u8981 SCF \u80fd\u6536\u655b, \u4e00\u822c\u4e5f\u80fd\u8fdb\u884c\u6b63\u5e38\u7684\u7ed3\u6784\u4f18\u5316. MOFs \u6750\u6599\u7c07\u6a21\u578b\u7684\u7ed3\u6784\u4f18\u5316\u7ecf\u5e38\u8981\u52a0\u5165\u4e00\u5b9a\u9650\u5236, \u4f46\u5728CP2K\u4e2d\u505a\u7684\u5468\u671f\u6027\u7ed3\u6784\u4f18\u5316\u4e0d\u52a0\u5165\u9650\u5236\u6027\u6761\u4ef6\u4e5f\u80fd\u83b7\u5f97\u8f83\u597d\u7684\u7ed3\u679c. \u4e00\u822c\u6765\u8bf4 MOF \u7684\u5355\u80de\u662f\u53ef\u9760\u7684, \u6240\u4ee5\u53ef\u4ee5\u7528 GEO_OPT<\/p>\n<p>CP2K \u652f\u6301\u7684\u9650\u5236\u6761\u4ef6\u5305\u62ec\u539f\u5b50\u7684\u4f4d\u7f6e, \u6676\u7cfb, \u7a7a\u95f4\u7fa4, \u6676\u80de\u89d2\u5ea6\u9879, \u4e00\u4e2a\u6216\u591a\u4e2a\u6676\u80de\u5c3a\u5bf8. \u9664\u6b64\u4e4b\u5916, \u5916\u52a0\u7535\u573a, \u538b\u529b, \u6e29\u5ea6 (\u597d\u50cf\u5bf9 DFT \u7ed3\u6784\u4f18\u5316\u4e0d\u751f\u6548, \u6ca1\u5177\u4f53\u6d4b\u8bd5\u8fc7) \u4e5f\u80fd\u8fdb\u884c\u8bbe\u5b9a. \u5bf9\u4e8e CELL_OPT, \u6240\u6709\u7684\u8bbe\u7f6e\u9879\u90fd\u5728 CP2K_INPUT \/ MOTION \/ CELL_OPT \u5185, \u53ef\u4ee5\u5728\u5b98\u7f51 Manual \u67e5\u770b<a href=\"https:\/\/manual.cp2k.org\/cp2k-2022_1-branch\/CP2K_INPUT\/MOTION\/CELL_OPT.html\">\u5177\u4f53\u8bbe\u7f6e\u65b9\u6cd5<\/a>.<\/p>\n<p>\u5982\u679c\u9700\u8981<a href=\"https:\/\/manual.cp2k.org\/cp2k-2022_1-branch\/CP2K_INPUT\/MOTION\/CELL_OPT.html#list_EXTERNAL_PRESSURE\">\u4f18\u5316\u538b\u529b\u6761\u4ef6\u4e0b\u7684\u7ed3\u6784<\/a>, \u53ef\u4ee5\u9009\u62e9\u8f93\u5165\u4e00\u4e2a\u5206\u91cf, \u4e5f\u53ef\u4ee5\u5206\u522b\u6307\u5b9a\u538b\u529b\u5f20\u91cf\u7684\u4e5d\u4e2a\u6570\u503c. \u5728\u76ee\u524d\u7248\u672c\u7684 Multiwfn \u53ef\u4ee5\u76f4\u63a5\u5728\u751f\u6210\u8fc7\u7a0b\u4e2d\u6307\u5b9a. \u7136\u800c\u5fc5\u987b\u8981\u6ce8\u610f\u7684\u662f, CP2K \u4f18\u5316\u52a0\u538b\u7ed3\u6784\u6bcf\u6b21\u7ed3\u679c\u90fd\u53ef\u80fd\u4e0d\u4e00\u6837, \u4e0d\u662f\u5f88\u53ef\u9760, \u53ea\u80fd\u505a\u6781\u4e3a\u6709\u9650\u7684\u53c2\u8003. \u5f53\u7136\u5982\u679c\u5df2\u7ecf\u6709\u4e86\u786e\u5b9a\u5355\u80de, \u8fd8\u662f\u503c\u5f97\u9501\u5b9a\u5355\u80de\u8bd5\u8bd5\u770b\u7684.<\/p>\n<h2><a id=\"6-pdos%E4%B8%8E%E8%83%BD%E5%B8%A6%E8%AE%A1%E7%AE%97\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>6 PDOS \u4e0e\u80fd\u5e26\u8ba1\u7b97<\/h2>\n<h3><a id=\"6-1-pdos\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>6.1 PDOS<\/h3>\n<p>PDOS \u8ba1\u7b97\u8bbe\u7f6e\u9879\u5728 <a href=\"https:\/\/manual.cp2k.org\/trunk\/CP2K_INPUT\/FORCE_EVAL\/DFT\/PRINT\/PDOS.html\">FORCE_EVAL\/DFT\/PRINT\/PDOS<\/a> .<\/p>\n<pre><code class=\"language-plain_text\">&amp;PDOS\n  NLUMO 50\n&amp;END PDOS\n<\/code><\/pre>\n<p>PDOS \u7684\u8981\u70b9\u5305\u62ec:<\/p>\n<ul>\n<li>\u9ed8\u8ba4\u6a21\u5f0f\u4e0b\u80fd\u591f\u8f93\u51fa\u4e0d\u540c\u5143\u7d20\u7684 PDOS, \u52a0\u5165 COMPONENTS \u5173\u952e\u8bcd\u80fd\u591f\u8f93\u51fa\u4e0d\u540c\u8f68\u9053\u7684\u5206\u91cf.<\/li>\n<li>\u4e3a\u4e86\u8f93\u51fa\u7a7a\u8f68\u9053\u7684\u5206\u5e03, \u9700\u8981\u8bbe\u7f6e NLUMO \u5173\u952e\u8bcd\u4e3a\u6240\u9700\u7a7a\u8f68\u9053\u6570\u76ee. \u8bbe\u7f6e\u4e3a -1 \u5373\u8f93\u51fa\u5168\u90e8\u80fd\u91cf, \u4f46\u6b64\u65f6\u6570\u636e\u91cf\u4f1a\u975e\u5e38\u5927.<\/li>\n<li>\u5f53\u9700\u8981\u6309\u7167\u4e0d\u540c\u7ec4\u5206\u8f93\u51fa\u65f6, \u53ef\u4ee5\u8bbe\u7f6e LDOS Subsection, \u901a\u8fc7\u8bbe\u7f6e\u4e0d\u540c\u539f\u5b50\u7684\u5217\u8868\u8fdb\u884c PDOS \u7684\u8ba1\u7b97. \u53ef\u4ee5\u8003\u8651\u4f7f\u7528 GaussView \u83b7\u53d6\u539f\u5b50\u5217\u8868, \u5b83\u7684\u539f\u5b50\u9009\u62e9\u529f\u80fd\u8f83\u4e3a\u65b9\u4fbf.<\/li>\n<\/ul>\n<p>PDOS \u8ba1\u7b97\u7ed3\u675f\u540e\u53ef\u4ee5\u4f7f\u7528 cp2k-output-tools \u8fdb\u884c\u8f6c\u6362. \u94fe\u63a5:<\/p>\n<ul>\n<li><a href=\"https:\/\/github.com\/cp2k\/cp2k-output-tools\">cp2k-output-tools<\/a><\/li>\n<li><a href=\"https:\/\/pypi.org\/project\/cp2k-output-tools\/\">cp2k-output-tools PyPI<\/a><\/li>\n<\/ul>\n<p>\u4ee5\u4e0b\u662f\u6279\u91cf\u8f6c\u6362\u811a\u672c:<\/p>\n<pre><code class=\"language-bash\">#!\/bin\/bash -l\n\n# conda activate cp2k-parser # \u4f7f\u7528 conda+pip \u5b89\u88c5\u4e86cp2k-output-tools\n\nicc=0\n\nnfile=`ls .\/*.pdos|wc -l`\n\nfor inf in *.pdos\n\ndo\n\n((icc++))\n\necho Converting ${inf} ... \\($icc of $nfile\\)\n\ncp2k_pdos --sigma=0.005 --total-sum ${inf} &gt; ${inf\/\/pdos\/csv}\n\necho ${inf} has finished\n\necho\n\ndone\n<\/code><\/pre>\n<p>\u8be5\u8f6f\u4ef6\u5305\u5305\u62ec\u56db\u4e2a\u90e8\u5206:<\/p>\n<ul>\n<li><code>cp2kparse<\/code>\u00a0&#8230; parse CP2K output (for restart &amp; input files look at the\u00a0<a href=\"https:\/\/github.com\/cp2k\/cp2k-input-tools\">cp2k-input-tools<\/a>\u00a0project) and allow easy selection of common values.<\/li>\n<li><code>xyz_restart_parser<\/code>\u00a0&#8230; when restarts occur during an MD you may end up with duplicated frames in the trajectory, this tool filters them (and can easily handle huge files)<\/li>\n<li><code>cp2k_bs2csv<\/code>\u00a0&#8230; convert a CP2K band structure file to multiple (one-per-set) CSV files for easier plotting. There is also an API available if you need to import bandstructure data into your application.<\/li>\n<li><code>cp2k_pdos<\/code>\u00a0&#8230; apply a convolution with Gaussians on a regular grid on the CP2K PDOS output and generate a CSV file for further processing or plotting. The same grid is used for all input files with the min\/max of the grid automatically determined, but no summation of the different projections is done.<\/li>\n<\/ul>\n<p>cp2k_pdos \u7684\u5177\u4f53\u8bbe\u7f6e\u9879, \u8f83\u5c0f\u7684 Sigma \u5bf9\u5e94\u8f83\u7a84\u7684\u5c55\u5bbd.<\/p>\n<pre><code class=\"language-BASH\">$ cp2k_pdos -h\nusage: cp2k_pdos [-h] [--sigma SIGMA] [--de DE] [--scale SCALE]\n                 [--total-sum] [--no-header] [--output OUTPUT]\n                 &lt;PDOS-file&gt; [&lt;PDOS-file&gt; ...]\n\nConvert the discrete CP2K PDOS points to a smoothed curve using convoluted\ngaussians. If you have separate alpha\/beta-spin pdos files (spin-\nunrestricted calculation), pass both files as arguments to get one common\ngrid for both of them.\n\npositional arguments:\n  &lt;PDOS-file&gt;           the PDOS file generated by CP2K, specify two files\n                        (alpha\/beta) in a spin-unrestricted case\n\noptional arguments:\n  -h, --help            show this help message and exit\n  --sigma SIGMA, -s SIGMA\n                        sigma for the gaussian distribution (default: 0.02)\n  --de DE, -d DE        integration step size (default: 0.001)\n  --scale SCALE, -c SCALE\n                        scale the density by this factor (default: 1)\n  --total-sum           calculate and print the total sum for each orbital\n                        (default: no)\n  --no-header           do not print a header (default: print header)\n  --output OUTPUT, -o OUTPUT\n                        write output to specified file (default: write to\n                        standard output)\n$ cp2k_pdos -s 0.01 -o output.csv k1-1.pdos\n<\/code><\/pre>\n<h3><a id=\"6-2%E8%83%BD%E5%B8%A6\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>6.2 \u80fd\u5e26<\/h3>\n<p>CP2K \u7684\u80fd\u5e26\u8ba1\u7b97\u975e\u5e38\u8fc5\u901f, \u4f46\u76ee\u524d CP2K \u4ec5\u652f\u6301\u7eaf\u6cdb\u51fd\u4e0b\u7684\u80fd\u5e26\u8ba1\u7b97, \u5982\u679c\u9700\u8981\u6742\u5316\u6cdb\u51fd\u80fd\u5e26\u8ba1\u7b97\u8981\u9009\u62e9 VASP \u6216 QE . \u4e0d\u8fc7\u5bf9\u4e8e\u5927\u7684 MOFs \u4f53\u7cfb\u4f7f\u7528\u5176\u4ed6\u8f6f\u4ef6\u8ba1\u7b97\u6742\u5316\u6cdb\u51fd\u80fd\u5e26\u7684\u8ba1\u7b97\u91cf\u6bd4\u8f83\u5927, \u8ba1\u7b97\u7684\u6587\u7ae0\u4e5f\u8f83\u5c11.<\/p>\n<blockquote>\n<p>\u6ce8: 2024\u7248\u672c\u7684CP2K\u5df2\u7ecf\u652f\u6301 k \u70b9\u8ba1\u7b97\u4e86, \u4f46\u662f MOF \u4f53\u7cfb\u8fd8\u662f\u7b97\u4e0d\u52a8<\/p>\n<\/blockquote>\n<p>\u8bbe\u7f6e\u9879\u6bd4\u8f83\u7b80\u5355, \u9996\u5148\u4f7f\u7528 <a href=\"http:\/\/vaspkit.cn\">vaspkit<\/a> \u6216 <a href=\"https:\/\/tools.materialscloud.org\/seekpath\/\">seek-path<\/a> \u57fa\u4e8e\u4f18\u5316\u540e\u7684\u7ed3\u6784\u751f\u6210 CP2K \u6587\u4ef6, \u7136\u540e\u4fee\u6539\u57fa\u7ec4, \u622a\u65ad\u80fd\u5373\u53ef.<\/p>\n<blockquote>\n<p>(2024.10.04\u8865\u5145) \u5728<a href=\"http:\/\/bbs.keinsci.com\/thread-44474-1-1.html\">logzzz &#8211; cp2k\u5229\u7528\u7eaf\u6cdb\u51fd\u8fdb\u884c\u80fd\u5e26\u8ba1\u7b97\u7684\u7b80\u5355\u65b9\u6cd5<\/a>\u4e2d, \u6709\u4e00\u6bb5\u8c03\u7528vaspkit\u548cmultiwfn\u7528\u4e8e\u81ea\u52a8\u751f\u6210\u80fd\u5e26\u8ba1\u7b97\u7684\u811a\u672c, \u53ef\u4ee5\u53c2\u8003\u4e00\u4e0b. \u5177\u4f53\u4f7f\u7528\u65b9\u6cd5\u89c1\u4ee5\u4e0a\u94fe\u63a5:<\/p>\n<\/blockquote>\n<blockquote>\n<p>(2026.02.12\u8865\u5145) \u76ee\u524d\u4e2a\u4eba\u4f7f\u7528\u7684\u65b9\u6cd5\u662f\u5148\u901a\u8fc7 Multiwfn \u8f6c\u6362\u4e3a POSCAR, \u7136\u540e\u57fa\u4e8e POSCAR \u901a\u8fc7 vaspkit \u8f93\u51fa CP2K \u7684\u80fd\u5e26\u6587\u4ef6, \u7136\u540e\u518d\u8fdb\u884c\u8f93\u5165\u6587\u4ef6\u6574\u5408.<\/p>\n<\/blockquote>\n<pre><code class=\"language-plain_text\">#!\/bin\/bash\n\n###############################\n###zhaicg,zhaicg@jlu.edu.cn\n##############################\n\necho &quot; &quot;\necho &quot;\u5229\u7528vaspkit,multiwfn\u751f\u6210band\u8ba1\u7b97\u6587\u4ef6&quot;\nread -p &quot;\u8f93\u5165\u6587\u4ef6(\u9700\u8981\u52a0.inp):&quot; flag\necho &quot; &quot;\nread -p &quot;\u8f93\u5165\u7ef4\u5ea61)1D 2)2D 3)3D:&quot; table\necho &quot; &quot;\n\ncp $flag $flag.bk\nMultiwfn $flag &lt;&lt; EOF &gt;\/dev\/null\n100\n2\n27\nPOSCAR\n0\nq\nEOF\n\n(echo 306; echo $table) |vaspkit &gt;\/dev\/null\n\nsed -n '\/&amp;PRINT\/,\/&amp;END PRINT\/p' KPATH.cp2k &gt;cpkp\nsed 's\/&lt;NAME_HERE&gt;.bs\/BAND.bs\/g' cpkp -i\nsed '\/BAND.bs\/a\\\\ADDED_MOS 20' cpkp -i\nsed '4s\/^\/            \/' cpkp -i\nsed  '5d' -i cpkp\n\nsed '$d' -i $flag\nsed '$d' -i $flag\ncat cpkp &gt;&gt; $flag\necho &quot;  &amp;END DFT&quot; &gt;&gt;$flag\necho &quot;&amp;END FORCE_EVAL&quot;&gt;&gt;$flag\nrm cpkp KPATH.cp2k  POSCAR  SYMMETRY\n\n<\/code><\/pre>\n<h3><a id=\"6-3%E8%BD%A8%E9%81%93%E7%AD%89%E5%80%BC%E9%9D%A2%E5%9B%BE\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>6.3 \u8f68\u9053\u7b49\u503c\u9762\u56fe<\/h3>\n<p>\u8f68\u9053\u7b49\u503c\u9762\u56fe\u4e00\u822c\u90fd\u9700\u8981 virtual MOs \u4fe1\u606f\u4ee5\u7ed8\u5236 LUCO, \u6240\u4ee5\u5fc5\u987b\u4f7f\u7528 Diagonalization \u65b9\u6cd5\u8fdb\u884c\u8ba1\u7b97, \u5e76\u4f7f\u7528 ADDED_MOS \u6dfb\u52a0 virtual MOs. \u968f\u540e\u4f7f\u7528 Multiwfn \u8f93\u51fa cub \u6587\u4ef6, \u5904\u7406\u65b9\u6cd5\u89c1 <a href=\"http:\/\/sobereva.com\/651\">\u8be6\u8c08\u4f7f\u7528CP2K\u4ea7\u751f\u7ed9Multiwfn\u7528\u7684molden\u683c\u5f0f\u7684\u6ce2\u51fd\u6570\u6587\u4ef6<\/a> \u7136\u540e\u4f7f\u7528\u559c\u6b22\u7684\u7ed8\u56fe\u8f6f\u4ef6\u4f5c\u56fe. TDDFT \u8ba1\u7b97\u7684 out \u6587\u4ef6\u914d\u5408\u4efb\u610f\u4e00\u4e2a molden \u6587\u4ef6\u4e5f\u80fd\u7ed8\u5236\u7a7a\u7a74-\u7535\u5b50\u5206\u6790\u56fe.<\/p>\n<p>\u53ef\u4ee5\u5148\u7528 OT \u8fed\u4ee3\u5f97\u5230 wfn \u6587\u4ef6, \u7136\u540e\u518d\u8dd1\u4e00\u6b21 Diagonalization \u5f97\u5230\u8f68\u9053\u4fe1\u606f.<\/p>\n<h3><a id=\"6-4%E6%95%B0%E6%8D%AE%E5%90%8E%E5%A4%84%E7%90%86\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>6.4 \u6570\u636e\u540e\u5904\u7406<\/h3>\n<p>CP2K \u5b98\u65b9\u6709\u4e00\u4e2a PDOS\/\u80fd\u5e26\u540e\u5904\u7406\u7684 py \u5305. \u4e5f\u53ef\u4ee5\u8c03\u7528 Multiwfn \u4e2d\u7684 cp \u529f\u80fd\u8fdb\u884c\u80fd\u5e26\u5904\u7406. \u63a8\u8350\u540e\u8005.<\/p>\n<h4><a id=\"%E5%9F%BA%E4%BA%8Ecp2k-output-tools\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>\u57fa\u4e8e cp2k-output-tools<\/h4>\n<p>cp2k_bs2csv \u7684\u8f93\u5165\u8f83\u4e3a\u7b80\u5355, \u4e00\u822c\u76f4\u63a5\u6309\u7167\u4ee5\u4e0b\u8f93\u5165\u8fd0\u884c\u5373\u53ef:<\/p>\n<pre><code class=\"language-BASH\">$ cp2k_bs2csv output.bs\n<\/code><\/pre>\n<p>\u4f46\u662f cp2k_bs2csv \u8f93\u51fa\u7684\u6570\u636e\u4e0e vaspkit \u4e0d\u540c, \u5750\u6807\u4e3a k \u70b9\u4f4d\u7f6e, \u56e0\u6b64\u76f4\u63a5\u753b\u56fe\u662f\u7b49\u5bbd\u7684. \u4e3a\u4e86\u6839\u636e\u5012\u6613\u7a7a\u95f4\u4e2d\u5b9e\u9645\u7684 k-path \u957f\u5ea6\u8fdb\u884c\u7ed8\u56fe, \u6211\u4eec\u9700\u8981\u77e5\u9053\u6bcf\u4e00\u6761 k-path \u7684\u957f\u5ea6, \u8fd9\u53ef\u4ee5\u57fa\u4e8e\u5012\u6613\u7a7a\u95f4\u6676\u80de\u6765\u8ba1\u7b97.<\/p>\n<p>\u8f83\u4e3a\u7b80\u5355\u7684\u65b9\u6cd5\u662f\u57fa\u4e8e seek-path, seek-path \u5728\u751f\u6210\u8def\u5f84\u65f6\u540c\u65f6\u4f1a\u8f93\u51fa\u5012\u6613\u683c\u5b50\u57fa\u77e2\u4fe1\u606f\u4e0e\u9ad8\u5bf9\u79f0\u70b9\u5750\u6807, \u57fa\u4e8e\u8fd9\u4e24\u8005\u5373\u53ef\u8ba1\u7b97\u51fa\u4e0d\u540c\u8def\u5f84\u7684\u957f\u5ea6.<\/p>\n<h4><a id=\"%E5%9F%BA%E4%BA%8Emultiwfn\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>\u57fa\u4e8e Multiwfn<\/h4>\n<p>\u9996\u5148\u7528 Multiwfn \u6253\u5f00 .bs \u6587\u4ef6, \u7136\u540e\u8f93\u5165 cp, \u56de\u8f66. \u5bf9\u4e8e\u80fd\u5e26\u6765\u8bf4, \u53ef\u4ee5\u5148\u7528\u529f\u80fd 2 \u8f6c\u6362\u80fd\u5e26\u6587\u4ef6, \u7136\u540e\u4f7f\u7528\u5b50\u529f\u80fd -3 \u8f93\u51fa\u66f2\u7ebf\u6570\u636e, \u7136\u540e\u753b\u56fe.<\/p>\n<h4><a id=\"%E4%BD%BF%E7%94%A8matlab%E7%BB%98%E5%9B%BE\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>\u4f7f\u7528 Matlab \u7ed8\u56fe<\/h4>\n<blockquote>\n<p>(2026.02.12\u8865\u5145)<br \/>\n\u8fd9\u91cc\u6709\u4e24\u4e2a\u4e2a\u4eba\u4f7f\u7528\u7684\u7b80\u6613\u7684 Matlab \u811a\u672c. \u5206\u522b\u7528\u4e8e\u8ba1\u7b97bandgap\u548c\u7ed8\u5236\u80fd\u5e26\u56fe.<\/p>\n<\/blockquote>\n<pre><code class=\"language-matlab\">%find cbm and vbm\nclose all\nclear all\n\ndata_occ=readmatrix(&quot;data\/BS_occ.txt&quot;);\n\n[vbm,vbm_index]=max(data_occ(:,size(data_occ,2)))\n\n\ndata_vir=readmatrix(&quot;data\/BS_vir.txt&quot;);\n\n[cbm,cbm_index]=min(data_vir(:,2))\n\nband_gap=cbm-vbm\n<\/code><\/pre>\n<pre><code class=\"language-matlab\">%\u7ed8\u5236\u80fd\u5e26\u56fe, \u9700\u8981\u8bbe\u7f6ebs\u4e3a CART_ANGSTROM\n%\u4f7f\u7528 Multiwfn cp\u529f\u80fd\u8f93\u51fa\u7684path.txt\u548cBS_info.txt\u7684\u5185\u5bb9\n\nclose all;\nclear all;\n\ntotal_path=8; % \u8f93\u5165path\u6587\u4ef6\u6570\u91cf\nfermi_energy=0.00000; % Fermi Energy Level\n\nx_axis=[&quot;\\Gamma&quot;;&quot;X|Y&quot;;&quot;\\Gamma&quot;;&quot;Z|R_2&quot;;&quot;\\Gamma&quot;;&quot;T_2|U_2&quot;;&quot;\\Gamma&quot;;&quot;V_2|\\Gamma&quot;;&quot;X'|Y'&quot;;&quot;\\Gamma&quot;;\n    &quot;Z'|R_2'&quot;;&quot;\\Gamma&quot;;&quot;T_2'|U_2'&quot;;&quot;\\Gamma&quot;;&quot;V_2'&quot;];\nx_axis_pos=[]; %\u8f93\u5165\u6bcf\u4e2apath\u4e2d\u9ad8\u5bf9\u79f0\u70b9\u5bf9\u5e94\u7684\u7b2c\u4e00\u5217\n\nfigure()\nhold on\n\nfor i=1:total_path\n    data=readmatrix(&quot;zn-bs\/path&quot;+i+&quot;.txt&quot;);\n    \n    for j=300:(size(data,2)-1)\n        plot(data(:,1),data(:,j+1)-fermi_energy,'b-')\n    end\nend\n\nylim([-2,5])\nxlabel(&quot;K-Path&quot;)\nylabel(&quot;Energy (eV)&quot;)\nxticks(x_axis_pos)\nxticklabels(x_axis)\ngoodplot\n\nexportgraphics(gca,&quot;bs.pdf&quot;,&quot;BackgroundColor&quot;,&quot;none&quot;,&quot;ContentType&quot;,&quot;vector&quot;)\n\n<\/code><\/pre>\n<h2><a id=\"7%E6%9D%82%E5%8C%96%E6%B3%9B%E5%87%BD%E8%AE%A1%E7%AE%97\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>7 \u6742\u5316\u6cdb\u51fd\u8ba1\u7b97<\/h2>\n<p>\u4f7f\u7528 Multiwfn \u8bbe\u5b9a\u4f7f\u7528\u6742\u5316\u6cdb\u51fd\u5341\u5206\u65b9\u4fbf, \u9700\u8981\u6ce8\u610f\u7684\u662f\u57fa\u7ec4\u9700\u8981\u57fa\u4e8e data \u6587\u4ef6\u8fdb\u884c\u4e00\u5b9a\u8c03\u6574. \u5e38\u7528\u7684\u6742\u5316\u6cdb\u51fd\u53ef\u4ee5\u53c2\u8003 Multiwfn \u7ed9\u51fa\u7684\u9009\u9879, \u4e5f\u53ef\u4ee5\u53c2\u8003 <a href=\"https:\/\/www.vasp.at\/wiki\/index.php\/List_of_hybrid_functionals\">VASP &#8211; List of hybrid functionals<\/a><\/p>\n<p>\u53c2\u8003\u8d44\u6599:<\/p>\n<ul>\n<li><a href=\"https:\/\/zhuanlan.zhihu.com\/p\/30030239\">CP2K Tutorial &#8211; DFT and beyond &#8211; Hybrid<\/a><\/li>\n<li><a href=\"https:\/\/wiki.cheng-group.net\/wiki\/software_usage\/cp2k\/cp2k-hf\/#cp2k\">CP2K:\u6742\u5316\u6cdb\u51fd (\u5173\u4e8e hfx_eps_warning, ADMM \u57fa\u7ec4\u9009\u62e9, Cutoff Radiis Warning)<\/a><\/li>\n<\/ul>\n<p>CP2K \u8fdb\u884c\u6742\u5316\u6cdb\u51fd\u8ba1\u7b97\u7684\u4f18\u52bf\u5728\u4e8e\u5176\u53ef\u4ee5\u4f7f\u7528 Auxiliary Density Matrix Methods (ADMM)  \u964d\u4f4e\u5185\u5b58\u4f7f\u7528. \u6742\u5316\u6cdb\u51fd\u5de5\u7a0b\u7684\u51b3\u901f\u6b65\u4e0e\u5185\u5b58\u5360\u6bd4\u6700\u5927\u7684\u8ba1\u7b97\u5728\u4e8e four center electron replusion integrals(ERI), \u5982\u679c\u4f53\u7cfb\u8f83\u5927\u5185\u5b58\u4e0d\u8db3, \u5c31\u4f1a\u9762\u4e34 ERI on-the-fly \u7684\u60c5\u51b5, \u4e25\u91cd\u964d\u4f4e\u8ba1\u7b97\u6548\u7387. \u56e0\u6b64, ADMM \u80fd\u591f\u6709\u6548\u63d0\u5347\u6742\u5316\u6cdb\u51fd\u7684\u8ba1\u7b97\u901f\u5ea6 (\u5927\u7ea6\u53ea\u6bd4 GGA \u9ad82\u4e2a\u6570\u91cf\u7ea7).<\/p>\n<p>\u76ee\u524d\u6d4b\u8bd5\u5f97\u5230\u7684\u8ba1\u7b97\u901f\u7387, \u5bf9\u4e8e 400 \u539f\u5b50 5000 \u57fa\u51fd\u6570\u7684\u4f53\u7cfb, \u622a\u65ad\u80fd\u8bbe\u7f6e\u4e3a 600 Ry &#8211; 55 Ry, \u57fa\u4e8e\u6536\u655b\u7684 PBE \u6ce2\u51fd\u6570\u4f5c\u4e3a\u521d\u731c, \u5e73\u53f0\u914d\u7f6e\u53cc\u8def 8375c, 2 \u8fdb\u7a0b-32\u7ebf\u7a0b\u5e76\u884c\u7684\u8ba1\u7b97, PBE0-ADMM \u7b2c\u4e00\u6b65\u9700\u8981 4 \u5206\u949f, \u603b\u8ba1\u5927\u6982 10 \u5206\u949f\u80fd\u591f\u8fdb\u884c\u4e00\u6b21\u80fd\u91cf\u8ba1\u7b97. \u5185\u5b58\u6d88\u8017\u91cf\u4e3a 150 GB. \u4e8b\u5b9e\u4e0a\u8fd9\u6837\u7684\u4f53\u7cfb\u4e5f\u5e94\u8be5\u80fd\u591f\u8fdb\u884c\u57fa\u4e8e\u6742\u5316\u6cdb\u51fd\u7684\u7ed3\u6784\u4f18\u5316, \u65f6\u95f4\u9884\u4f30\u5728 2-3 \u5929\u5de6\u53f3.<\/p>\n<p>\u5f53\u8fdb\u884c\u6742\u5316\u6cdb\u51fd-ADMM \u8ba1\u7b97\u65f6, \u5efa\u8bae\u4f7f\u7528 MOLOPT \u57fa\u7ec4. CP2K \u7684\u6742\u5316\u6cdb\u51fd\u8ba1\u7b97\u652f\u6301 OT \u548c\u5bf9\u89d2\u5316, \u4f46\u4e0d\u652f\u6301 K \u70b9, \u56e0\u6b64\u4e0d\u80fd\u7b97\u80fd\u5e26.<\/p>\n<h2><a id=\"8-tddft%E8%AE%A1%E7%AE%97\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>8 TDDFT \u8ba1\u7b97<\/h2>\n<p>CP2K \u7684 TDDFT \u80fd\u591f\u8ba1\u7b97\u5355\u7ebf\u6001, \u4e09\u7ebf\u6001 (\u4ee5\u53ca\u5f00\u58f3\u5c42\u7684 N \u7ebf\u6001)\u7684\u80fd\u91cf, \u8dc3\u8fc1\u5076\u6781\u77e9\u4e0e NTO \u5206\u6790, \u73b0\u5728\u4e5f\u652f\u6301\u6fc0\u53d1\u6001\u7ed3\u6784\u4f18\u5316.<\/p>\n<p>\u4f46\u662f, TDDFT \u8ba1\u7b97\u4e0d\u652f\u6301 K \u70b9, \u56e0\u6b64\u60f3\u8981\u5f97\u5230\u4e0d\u53d7\u8d28\u7591\u7684\u7ed3\u679c, \u9700\u8981\u5bf9\u6676\u4f53\u7ed3\u6784\u8fdb\u884c\u6269\u80de. \u7136\u800c\u6269\u80de\u4f1a\u5bfc\u81f4\u6fc0\u53d1\u6001\u7684\u6570\u76ee\u52a0\u500d, \u539f\u672c\u53ea\u6709 1 \u4e2a\u7684\u6fc0\u53d1\u6001\u4f1a\u56e0\u4e3a\u4e00\u4e2a\u65b9\u5411\u52a0\u500d\u53d8\u4e3a 2 \u4e2a, \u5bfc\u81f4\u4e3a\u4e86\u6355\u6349\u66f4\u9ad8\u80fd\u91cf\u7684\u6fc0\u53d1\u6001\u4e5f\u9700\u8981\u5c06\u6240\u8ba1\u7b97\u7684\u6fc0\u53d1\u6001\u6570\u76ee\u52a0\u500d. \u597d\u5728 TDDFT \u5bf9\u4e8e\u5185\u5b58\u7684\u6d88\u8017\u91cf\u53ea\u4f1a\u56e0\u4e3a\u6fc0\u53d1\u6001\u6570\u91cf\u7684\u589e\u52a0\u800c\u7ebf\u6027\u63d0\u5347, \u8ba1\u7b97\u8017\u65f6\u4e5f\u548c\u6fc0\u53d1\u6001\u6570\u76ee\u7ebf\u6027\u76f8\u5173. \u5bf9\u4e8e\u57fa\u4e8e GGA \u7684\u6fc0\u53d1\u6001\u8ba1\u7b97, CP2K \u7684\u5185\u5b58\u6d88\u8017\u91cf\u6bd4\u8f83\u5c0f, \u4f46\u662f\u5bf9\u4e8e\u6742\u5316\u6cdb\u51fd\u7684\u6fc0\u53d1\u6001\u8ba1\u7b97\u5219\u8f83\u5927. \u56e0\u6b64, 5000 \u57fa\u51fd\u6570\u7684\u4f53\u7cfb\u5982\u679c\u9700\u8981\u8ba1\u7b97 200 \u4e2a\u6fc0\u53d1\u6001, \u6bcf\u4e2a\u8fdb\u7a0b\u9700\u8981\u81f3\u5c11 256 GB \u7684\u5185\u5b58, \u5c11\u4e8e ORCA \u8ba1\u7b97\u6240\u9700\u7684\u5185\u5b58\u91cf\u7ea7, \u4f46\u8fdc\u591a\u4e8e Gaussian \u6240\u9700\u7684\u6700\u4f4e\u5185\u5b58.<\/p>\n<p>TDDFT \u7684\u8ba1\u7b97\u4e2d\u6709\u8bb8\u591a\u9650\u5236, \u53ef\u4ee5\u53c2\u89c1\u6e90\u4ee3\u7801 <code>qs_tddfpt2_methods.F\/SUBROUTINE tddfpt_input<\/code> \u90e8\u5206\u4e2d\u7684\u8b66\u544a. \u76ee\u524d\u5df2\u7ecf\u53d1\u73b0\u7684\u5305\u62ec\u4e0d\u652f\u6301 K \u70b9, \u6742\u5316\u6cdb\u51fd-ADMM \u9650\u5236\u7b49. \u5bf9\u4e8e\u6742\u5316\u6cdb\u51fd-ADMM, \u8981\u6c42\u4ee5\u4e0b\u8bbe\u7f6e:<\/p>\n<pre><code class=\"language-FORTRAN\">&amp;AUXILIARY_DENSITY_MATRIX_METHOD\n      METHOD BASIS_PROJECTION\n      ADMM_PURIFICATION_METHOD NONE\n    &amp;END AUXILIARY_DENSITY_MATRIX_METHOD\n<\/code><\/pre>\n<p>\u5bf9\u4e8e\u6742\u5316\u6cdb\u51fd\u7684 TDDFPT \u4e5f\u8981\u6c42\u5fc5\u987b\u8f93\u5165 XC Section:<\/p>\n<pre><code class=\"language-FORTRAN\">   &amp;XC                            ! If choosing kernel FULL, the underlying functional can be\n     &amp;XC_FUNCTIONAL PBE0             ! specified by adding an XC section\n     &amp;END XC_FUNCTIONAL              ! The functional can be chosen independently from the chosen\n   &amp;END XC                        ! GS functional except when choosing ADMM\n<\/code><\/pre>\n<p>\u6210\u529f\u7684TDDFPT-PBE0\u793a\u4f8b (\u4e0d\u5305\u542b\u6570\u636e\u6587\u4ef6):<\/p>\n<blockquote>\n<p>2024.10.04 \u8865\u5145: \u8fd9\u91cc\u7684XC\u90e8\u5206\u5c11\u4e86\u4ea4\u6362\u80fd\u768425% HF \u6210\u5206, \u4f46\u5f53\u65f6\u7684\u7248\u672c(2022)\u5982\u679c\u5199\u4e0a\u8fd9\u90e8\u5206\u5728\u8ba1\u7b97\u65f6\u4f1a\u6709\u65e0\u6cd5\u7ee7\u7eed\u7684\u9519\u8bef. \u5728\u540e\u7eed\u7248\u672c\u91cd\u65b0\u5c1d\u8bd5\u65f6\u8be5\u9519\u8bef\u5df2\u4e0d\u5b58\u5728, \u4e14\u4e0d\u518d\u5fc5\u987b\u5728\u6b64\u5904\u5199 XC \u90e8\u5206\u4e86. \u4f46\u5982\u679c\u8fd0\u884c\u8fc7\u7a0b\u4e2d\u62a5\u9519, \u53ef\u4ee5\u8003\u8651\u68c0\u67e5\u4e00\u4e0b\u6b64\u90e8\u5206\u7684\u5185\u5bb9. \u73b0\u5728\u63a8\u8350\u4f7f\u7528 Multiwfn \u76f4\u63a5\u751f\u6210 TDDFT \u6587\u4ef6, \u6700\u4e3a\u7b80\u4fbf.<\/p>\n<\/blockquote>\n<pre><code class=\"language-FORTRAN\">  &amp;PROPERTIES\n    &amp;TDDFPT #TDDFT calculation\n      NSTATES  400\n      MAX_ITER 100\n      RKS_TRIPLETS .F. #If calculating triplet rather than singlet excited states\n      CONVERGENCE [eV] 1E-7 #Convergence criterion of all excitation energies\n      MIN_AMPLITUDE 0.01 #The smallest excitation amplitude to print\n      RESTART .T. #If restarting TDDFT calculation. If true, WFN_RESTART_FILE_NAME should be set to previous .tdwfn file\n      WFN_RESTART_FILE_NAME 1-360-RESTART.tdwfn\n      &amp;XC\n        &amp;XC_FUNCTIONAL\n          &amp;PBE\n            SCALE_X 0.75 #75% GGA exchange\n            SCALE_C 1.0 #100% GGA correlation\n          &amp;END PBE\n        &amp;END XC_FUNCTIONAL\n        &amp;XC_GRID\n          XC_DERIV SPLINE2_SMOOTH #The method used to compute the derivatives\n        &amp;END XC_GRID\n      &amp;END XC\n      &amp;PRINT\n        &amp;MOS_MOLDEN\n          NDIGITS 8\n        &amp;END MOS_MOLDEN\n      &amp;END PRINT\n    &amp;END TDDFPT\n  &amp;END PROPERTIES\n<\/code><\/pre>\n<h3><a id=\"%E4%BD%BF%E7%94%A8cp2k%E8%AE%A1%E7%AE%97-mof%E5%8F%91%E5%85%89%E6%80%A7%E8%B4%A8%E7%9A%84%E9%99%90%E5%88%B6\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>\u4f7f\u7528 CP2K \u8ba1\u7b97MOF\u53d1\u5149\u6027\u8d28\u7684\u9650\u5236<\/h3>\n<p>CP2K \u6709\u628a\u6240\u6709\u7684\u53d1\u5149\u8fc7\u7a0b\u90fd\u5f53\u505a CT \u6001\u7684\u503e\u5411, \u5bf9\u4e8e\u5206\u6790\u673a\u5236\u6765\u8bf4\u4e0d\u591f\u53ef\u9760.<br \/>\nCP2K \u80fd\u591f\u8ba1\u7b97 TDDFT \u8fc7\u7a0b\u4e2d\u7684\u65cb\u8f68\u8026\u5408\u5e38\u6570, \u4f46\u5bf9\u4e8e MOF \u6765\u8bf4\u5f88\u4e0d\u9760\u8c31 (\u6709\u78f7\u5149\u6027\u8d28\u7684\u6750\u6599 SOC \u5374\u662f0)<\/p>\n<h2><a id=\"9%E5%90%B8%E9%99%84%E7%BB%93%E5%90%88%E8%83%BD%E8%AE%A1%E7%AE%97\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>9 \u5438\u9644\u7ed3\u5408\u80fd\u8ba1\u7b97<\/h2>\n<p>\u7ed3\u5408\u80fd\u8ba1\u7b97\u6bd4\u8f83\u7b80\u5355, \u4f46\u80fd\u4e0d\u80fd\u5f97\u5230\u60f3\u8981\u7684\u7ed3\u679c\u6709\u70b9\u770b\u8fd0\u6c14 (\u4e0d\u77e5\u4e3a\u4f55\u4e4b\u524d\u7b97\u8fc7\u7684\u7ed3\u5408\u80fd\u4e0d\u662f\u6781\u5c0f\u5c31\u662f\u8d1f\u503c, \u5f88\u5947\u602a). \u9996\u5148\u8fdb\u884c\u590d\u5408\u7269\u7ed3\u6784\u4f18\u5316, \u7136\u540e\u5728\u6b64\u57fa\u7840\u4e0a\u5206\u522b\u8ba1\u7b97\u4e8c\u8005\u7684\u80fd\u91cf. \u518d\u7528\u590d\u5408\u7269\u80fd\u91cf\u51cf\u53bb\u5355\u4f53\u80fd\u91cf\u4e4b\u548c\u5373\u53ef.<\/p>\n<h2><a id=\"10%E7%BA%A2%E5%A4%96%E5%85%89%E8%B0%B1%E8%AE%A1%E7%AE%97\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>10 \u7ea2\u5916\u5149\u8c31\u8ba1\u7b97<\/h2>\n<p>\u7ea2\u5916\u5149\u8c31\u8ba1\u7b97\u4e0e\u632f\u52a8\u6a21\u5f0f\u6a21\u62df\u53c2\u8003\u4ee5\u4e0b\u6587\u7ae0: <a href=\"http:\/\/sobereva.com\/656\">\u4f7fCP2K\u8ba1\u7b97\u7684\u632f\u52a8\u6a21\u5f0f\u53ef\u4ee5\u88abGaussView\u89c2\u770b\u7684\u7a0b\u5e8f\uff1aMfakeG<\/a><\/p>\n<h3><a id=\"%E8%A1%A5%E5%85%85\" class=\"anchor\" aria-hidden=\"true\"><span class=\"octicon octicon-link\"><\/span><\/a>\u8865\u5145<\/h3>\n<p>2024\u7248\u672c\u540e\u652f\u6301\u5e26k\u70b9\u7684\u6742\u5316\u6cdb\u51fd\u8ba1\u7b97, \u4f46\u662f\u9700\u8981\u6ce8\u610f\u7684\u662f\u80fd\u5e26\u8ba1\u7b97\u65f6, \u5fc5\u987b\u8bbe\u7f6e DFT-KPOINTS \u9009\u9879, \u5426\u5219\u7a0b\u5e8f\u4f1a\u5361\u4f4f.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>@tkaray CC-BY-NC(4.0) 2022.11.07 \/  &hellip;<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[30],"tags":[35],"class_list":["post-665","post","type-post","status-publish","format-standard","hentry","category-notes","tag-35"],"_links":{"self":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts\/665","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=665"}],"version-history":[{"count":2,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts\/665\/revisions"}],"predecessor-version":[{"id":687,"href":"https:\/\/rayray.moe\/index.php?rest_route=\/wp\/v2\/posts\/665\/revisions\/687"}],"wp:attachment":[{"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=665"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=665"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/rayray.moe\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=665"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}