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【专家在线答疑贴之三】杂化泛函计算FAQ 已有18人参与
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不少虫友（包括我自己）都是新接触杂化泛函计算，都希望对此有深入的了解，因此，专门开设该贴供大家一起交流讨论、共同学习进步。 1.首先给出两个链接 （1）vasp论坛关于HSE的链接 http://cms.mpi.univie.ac.at/vasp-forum/search.php （2）vasp官网杂化泛函部分 http://cms.mpi.univie.ac.at/vasp ... l_calculations.html 2.给出本版里关于杂化泛函计算的帖子链接 (1)此前同版主liliangfang一起开的杂化泛函计算的帖子链接 http://muchong.com/bbs/viewthread.php?tid=3986091 (2)版主uuv2010的交流讨论帖 http://muchong.com/bbs/viewthread.php?tid=3387913&page=1 (3)版主liliangfang的资源帖 http://muchong.com/bbs/viewthread.php?tid=3753879 (4)密度泛函的发展及应用贴 http://muchong.com/bbs/viewthread.php?tid=1695674 3.注意HSE计算的K点设置 版主liliangfang计算光学性质时为保证介电谱收敛要加密K点，他的帖子中有提到。 HSE计算能带时，要用到高对称K点。 [ Last edited by uuv2010 on 2012-1-5 at 09:04 ] |
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小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
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本人利用杂化泛函计算失败原因如何如下，如何处理？谢谢！ LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) rank 14 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 14: killed by signal 9 rank 12 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 12: killed by signal 9 rank 35 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 35: killed by signal 9 rank 29 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 29: killed by signal 9 rank 28 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 28: killed by signal 9 rank 27 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 27: killed by signal 9 rank 26 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 26: killed by signal 9 rank 25 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 25: killed by signal 11 rank 24 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 24: killed by signal 11 rank 47 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 47: killed by signal 11 rank 46 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 46: killed by signal 9 rank 45 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 45: killed by signal 9 rank 38 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 38: killed by signal 9 rank 37 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 37: killed by signal 9 rank 36 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 36: killed by signal 11 rank 11 in job 1 node1_56151 caused collective abort of all ranks exit status of rank 11: killed by signal 9 |
15楼2013-01-28 23:35:55