{"id":182559,"date":"2019-08-05T15:04:18","date_gmt":"2019-08-05T07:04:18","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=182559"},"modified":"2019-08-05T15:08:33","modified_gmt":"2019-08-05T07:08:33","slug":"calypso%e5%ae%89%e8%a3%85%e6%96%b9%e6%b3%95%e8%a7%a3%e6%9e%90","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=182559","title":{"rendered":"CALYPSO\u5b89\u88c5\u65b9\u6cd5\u89e3\u6790"},"content":{"rendered":"<p><strong>\u5b89\u88c5\u6b65\u9aa4\uff1a<\/strong><\/p>\n<p>1\u3001\u4e0b\u8f7d\u4e0a\u4f20Anaconda\u3001CALYPSO\uff0cExample<\/p>\n<p>2\u3001\u5b89\u88c5Anaconda\uff08\u6216\u5b89\u88c5numpy\uff09<\/p>\n<p>3\u3001\u5b89\u88c5\u5206\u6790\u5de5\u5177cak.py<\/p>\n<p>4\u3001\u7f16\u5199\u76f8\u5173\u811a\u672c<\/p>\n<p>5\u3001\u7b97\u4f8b\u6d4b\u8bd5\uff08\u8f93\u5165\u6587\u4ef6\uff1ainput.dat, caly.pbs, calypso.x, submit.sh, INCAR_*, POTCAR\uff09<\/p>\n<p><strong><b>1<\/b><\/strong><strong><b>\u3001\u4e0b\u8f7d\u4e0a\u4f20<\/b><\/strong><strong><b>Anaconda<\/b><\/strong><strong><b>\u3001<\/b><\/strong><strong><b>CALYPSO<\/b><\/strong><strong><b>\uff0c<\/b><\/strong><strong><b>Example<\/b><\/strong><\/p>\n<p>Anadonda\u4e0b\u8f7d\u5730\u5740\uff1a<a href=\"#download-section\"><u>https:\/\/www.anaconda.com\/distribution\/#download-section<\/u><\/a>\u00a0\u6ce8\u610f\u4e0b\u8f7dpython2.7<\/p>\n<p>CALYPSO\u6ce8\u518c\u5730\u5740\uff1a<a href=\"http:\/\/www.calypso.cn\/getting-calypso\/\"><u>http:\/\/www.calypso.cn\/getting-calypso\/<\/u><\/a>\uff08\u6ce8\u518c\u540e\u6709\u4e2a\u534f\u8bae\u8981\u7b7e\u5b57\u626b\u63cf\u540e\u53d1\u56de\uff0c\u624d\u7ed9\u5f00\u8d26\u53f7\uff09<\/p>\n<p>CALYPSO\u548cExample\u4e0b\u8f7d\u5730\u5740\uff08\u9700\u8981\u6ce8\u518c\u540e\u83b7\u5f97\u8d26\u53f7\u5bc6\u7801\uff09\uff1a<a href=\"http:\/\/download.calypso.cn\/\"><u>http:\/\/download.calypso.cn\/<\/u><\/a><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182560\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72471-4.png\" alt=\"\" width=\"700\" height=\"231\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72471-4.png 1125w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72471-4-300x99.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72471-4-768x253.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72471-4-1024x338.png 1024w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p>\u4e0a\u4f20\u53ef\u7528sftp\u7b49\u5de5\u5177\uff08\u7565\uff0c\u5207\u52ff\u5728windows\u4e0b\u89e3\u538b\u518d\u4e0a\u4f20\uff09<\/p>\n<p><strong><b>2<\/b><\/strong><strong><b>\u3001\u5b89\u88c5<\/b><\/strong><strong><b>Anaconda<\/b><\/strong><strong><b>\uff08\u6216\u5b89\u88c5<\/b><\/strong><strong><b>numpy<\/b><\/strong><strong><b>\uff09<\/b><\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182561 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72472-4.png\" alt=\"\" width=\"678\" height=\"181\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72472-4.png 678w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72472-4-300x80.png 300w\" sizes=\"(max-width: 678px) 100vw, 678px\" \/><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182562 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72473-5.png\" alt=\"\" width=\"304\" height=\"243\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72473-5.png 304w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72473-5-300x240.png 300w\" sizes=\"(max-width: 304px) 100vw, 304px\" \/><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182563 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72474-5.png\" alt=\"\" width=\"500\" height=\"180\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72474-5.png 500w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72474-5-300x108.png 300w\" sizes=\"(max-width: 500px) 100vw, 500px\" \/><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182564\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72475-4.png\" alt=\"\" width=\"700\" height=\"337\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72475-4.png 704w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72475-4-300x144.png 300w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p>\u8fd9\u4e00\u6b65\u5b89\u88c5\u4f1a\u628a\u57fa\u672c\u54b1\u4eec\u8981\u7528\u7684python\u5e93\u6587\u4ef6\u90fd\u5b89\u4e0a\uff0c\u8fd9\u4e5f\u662f\u5efa\u8bae\u5927\u5bb6\u5b89\u88c5\u7684\u539f\u56e0\uff0c\u4ee5\u540e\u5b89\u88c5phonopy\u4e5f\u5c31\u65b9\u4fbf\u4e86\uff0c\u4e0d\u7528\u624b\u52a8\u5b89\u88c5\u90a3\u4e48\u591apython\u5e93\u4e86\u3002\uff08\u9700\u8981\u7b49\u5f85\u4e00\u6bb5\u65f6\u95f4\uff09<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182565\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72476-3.png\" alt=\"\" width=\"700\" height=\"393\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72476-3.png 848w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72476-3-300x168.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72476-3-768x431.png 768w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p>\u53d1\u73b0python\u5df2\u7ecf\u6307\u5411\u4e86\u6211\u7684\u5b89\u88c5\u76ee\u5f55\uff0c\u90a3\u4e48\u6210\u529f\u4e86\u3002<\/p>\n<p><strong><b>3<\/b><\/strong><strong><b>\u3001\u5b89\u88c5\u5206\u6790\u5de5\u5177<\/b><\/strong><strong><b>cak.py<\/b><\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182566 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72477-3.png\" alt=\"\" width=\"582\" height=\"321\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72477-3.png 582w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72477-3-300x165.png 300w\" sizes=\"(max-width: 582px) 100vw, 582px\" \/><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182567 size-full\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72478-1.png\" alt=\"\" width=\"626\" height=\"445\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72478-1.png 626w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72478-1-300x213.png 300w\" sizes=\"(max-width: 626px) 100vw, 626px\" \/><\/p>\n<p>\u5230\u76f8\u5e94\u7684\u6587\u4ef6\u5939\u4e0b\u53bb\u6253\u5f00Makefile\u627e\u5230\u76f8\u5e94\u7684\u8fd9\u4e00\u884c\uff0c\u4fee\u6539\u4e3a\u521a\u521aanaconda2\u6587\u4ef6\u5939\u4e0b\u7684python\u8def\u52b2\uff0c\u4fdd\u5b58\uff0c\u9000\u51fa\uff0cmake<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182568\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72479-1.png\" alt=\"\" width=\"700\" height=\"626\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72479-1.png 710w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u72479-1-300x268.png 300w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p>\u6839\u636e\u63d0\u793a\uff0c\u628a\u5f15\u53f7\u4e2d\u7684\u8bed\u53e5\u653e\u5230\u6211\u5bb6\u76ee\u5f55\u4e0b\u7684.bashrc\u6587\u4ef6\u4e2d<\/p>\n<p>\u8f93\u5165vi ~\/.bashrc\uff0c\u6dfb\u52a0\u8bed\u53e5\uff0c\u4fdd\u5b58\u5e76\u9000\u51fa\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182569\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724710-1.png\" alt=\"\" width=\"700\" height=\"118\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724710-1.png 715w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724710-1-300x51.png 300w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182570\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724711.png\" alt=\"\" width=\"700\" height=\"118\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724711.png 704w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724711-300x51.png 300w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p>which\u00a0cak.py\u80fd\u591f\u6b63\u786e\u627e\u5230\u5b83\u8bf4\u660e\u5b89\u88c5\u6210\u529f\u3002<\/p>\n<p><strong>4\u3001\u7f16\u5199\u76f8\u5173\u811a\u672c<\/strong><\/p>\n<p>\u5148\u627e\u5230\u63d0\u4ea4VASP\u7684\u811a\u672c\uff0c\u4f8b\u5982vasp.pbs\uff0c\u5185\u5bb9\u89e3\u6790\u5982\u4e0b\uff08#PBS\u5f00\u5934\u7684\u662f\u8c03\u7528\u8d44\u6e90\u884c\uff09\uff1a<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182571\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724712.png\" alt=\"\" width=\"700\" height=\"394\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724712.png 1010w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724712-300x169.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724712-768x432.png 768w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p>\u6309\u7167vasp.pbs\u7684\u5185\u5bb9\uff0c\u6539\u5b8c\u540e\u7684caly.pbs\u548csubmit.sh\u5982\u4e0b\uff0c\u7528qsub caly.pbs\u63d0\u4ea4\u4efb\u52a1\u3002\u5bf9\u6bd4\u4e00\u4e0b\u5c31\u6e05\u695a\u4e86\u3002\uff08calypso.x\u662f\u4e32\u884c\u7a0b\u5e8f\uff0c\u4e0d\u8981\u7528mpirun\u53bb\u6267\u884c\uff1b\u5c40\u57df\u4f18\u5316\u8f6f\u4ef6vasp\u9700\u8981\u7528mpirun\u5e76\u884c\uff0c\u4e3b\u8981\u52a0\u4e0akillall\u00a0-9 vasp_std\uff09<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182572\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724713.png\" alt=\"\" width=\"700\" height=\"391\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724713.png 1005w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724713-300x168.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724713-768x429.png 768w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p><strong>5\u3001\u7b97\u4f8b\u6d4b\u8bd5\uff08\u8f93\u5165\u6587\u4ef6\uff1ainput.dat, caly.pbs, calypso.x, submit.sh, INCAR_*, POTCAR\uff09<\/strong><\/p>\n<p>\u89e3\u538bExamples.tar.gz\u00a0\uff08\u7528tar -zxvf\u00a0Examples.tar.gz\uff09<\/p>\n<p>\u53bb\u770b\u4f8b\u5b50\u91cc\u7684README\uff0c\u770b\u81ea\u5df1\u60f3\u8981\u6a21\u62df\u90a3\u4e2a\u4f53\u7cfb\uff0c\u4ee5\u4e8c\u7ef4\u6750\u6599\u7ed3\u6784\u9884\u6d4b\u4e3a\u4f8b<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182573\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724714.png\" alt=\"\" width=\"700\" height=\"92\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724714.png 819w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724714-300x40.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724714-768x101.png 768w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p>\u65b0\u7684\u9884\u6d4b\u9700\u8981\u51c6\u5907\u4ee5\u4e0b\u51e0\u4e2a\u6587\u4ef6\uff1a<\/p>\n<p>caly.pbs\u548csubmit.sh\uff0c\u4ece\u539f\u63d0\u4ea4\u4f5c\u4e1a\u4e2d\u7684vasp.pbs\u4e2d\u4fee\u6539\u5f97\u6765<\/p>\n<p>calypso.x\u4ece\u89e3\u538bCALYPSO_x64.tar.gz\u4e2d\u7684bin\u6587\u4ef6\u5939\u7528\u547d\u4ee4cp\u62f7\u8d1d\u8fc7\u6765\uff0c\u4e3b\u8981\u4e0d\u8981\u62d6\u5230windows\u4e2d\u89e3\u538b\u518d\u4e0a\u4f20\uff0c\u4f1a\u4e22\u5931\u6587\u4ef6\u6743\u9650\u3002<\/p>\n<p>INCAR_1 \u00a0INCAR_2 \u00a0INCAR_3 \u00a0input.dat \u00a0POTCAR \u00a0\u4ece6_example\u62f7\u8d1d\u8fc7\u6765\uff0c\u505a\u9002\u5f53\u4fee\u6539\u3002<\/p>\n<p>\u51c6\u5907\u597d\u8fd9\u51e0\u4e2a\u6587\u4ef6\u540e\uff0c\u5c31\u53ef\u4ee5\u7528qsub\u00a0caly.pbs\u63d0\u4ea4\u4f5c\u4e1a\u4e86\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182574\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724715.png\" alt=\"\" width=\"700\" height=\"127\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724715.png 1126w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724715-300x55.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724715-768x140.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724715-1024x186.png 1024w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter wp-image-182575\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724716.png\" alt=\"\" width=\"700\" height=\"480\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724716.png 1127w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724716-300x206.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724716-768x526.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2019\/08\/\u56fe\u724716-1024x701.png 1024w\" sizes=\"(max-width: 700px) 100vw, 700px\" \/><\/p>\n<p style=\"text-align: left;\">\u7ed3\u6784\u641c\u7d22\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u96f6\u7ef4\uff0c\u4e8c\u7ef4\uff0c\u4e09\u7ef4\u6750\u6599\u7684\u7ed3\u6784\u8bbe\u8ba1\uff0c\u5176\u5bf9\u63a2\u7d22\u6750\u6599\u7684\u5fae\u89c2\u7ed3\u6784\u6709\u91cd\u8981\u610f\u4e49\u3002\u7ed3\u6784\u641c\u7d22\u57fa\u672c\u601d\u8def\u662f\u9009\u5b9a\u641c\u7d22\u5bf9\u8c61\uff0c\u6309\u7167\u7279\u5b9a\u7ec4\u5206\u6bd4\u4f8b\u8fdb\u884c\u7ed3\u6784\u641c\u7d22\uff0c\u6316\u6398\u5176\u4e2d\u6027\u80fd\u826f\u597d\u7684\u6750\u6599\u7ed3\u6784\uff0c\u8bc4\u4f30\u8fd9\u4e9b\u7ed3\u6784\u7684\u7a33\u5b9a\u6027\u53ca\u5408\u6210\u7684\u53ef\u80fd\u6027\uff0c\u4ece\u800c\u8fbe\u5230\u9a8c\u8bc1\u5b9e\u73b0\u73b0\u8c61\uff0c\u9884\u6d4b\u65b0\u6750\u6599\u7ed3\u6784\u7684\u76ee\u7684\u3002\u4e3a\u4e86\u5e2e\u52a9\u5927\u5bb6\u4e86\u89e3\u638c\u63e1\u4e8c\u7ef4\u6750\u6599\u7ed3\u6784\u641c\u7d22\u65b9\u6cd5\uff0c\u5982\u4f55\u5bf9\u4e8c\u7ef4\u6750\u6599\u4f53\u7cfb\u9009\u9898\uff0c<strong><span 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