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seainocean新虫 (初入文坛)
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[求助]
［求助］求CPMD的赝势文件，哪位大侠分享一下
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求MT——BLYP的CPMD赝势文件，应该在PP文件夹下 哪位有的能分享一下， 注意文件名要一致： 文件名为： O_MT_BLYP.psp H_MT_BLYP.psp 谢谢各位 |
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【答案】应助回帖
★ ★
感谢参与，应助指数 +1
御剑江湖(金币+2): 谢谢 2012-02-06 20:47:57
感谢参与，应助指数 +1
御剑江湖(金币+2): 谢谢 2012-02-06 20:47:57
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为什么不去CPMD的网站上下载呢？ 没有你要的，只有O_MT_GIA_BLYP，O_MT_BLYP_HOLE， H_MT_BLYP.psp 如下： &ATOM Z = 1 ZV = 1 XC = 1312 .666667 TYPE = NORMCONSERVING NUMERIC &END &INFO ============================================================ | Pseudopotential Report Thu Nov 30 13:17:19 1995 | ------------------------------------------------------------ | Atomic Symbol : H | | Atomic Number : 1 | | Number of core states : 0 | | Number of valence states : 1 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Electron Configuration : N L Occupation | | 1 S 1.0000 | | Full Potential Total Energy -.462611 | | Trouiller-Martins normconserving PP | | n l rc energy | | 1 S .5000 -.24002 | | 2 P .5000 -.24002 | | Number of Mesh Points : 511 | | Pseudoatom Total Energy -.462591 | ============================================================ &END &POTENTIAL 511 .62500000E-02 -.76586836E+01 -.56929400E+01 .63593750E-02 -.76586835E+01 -.56929400E+01 .64706641E-02 -.77273033E+01 -.57615599E+01 .65839007E-02 -.74597305E+01 -.54939872E+01 .66991189E-02 -.71719574E+01 -.52062142E+01 .68163535E-02 -.72511033E+01 -.52853602E+01 .69356397E-02 -.72293530E+01 -.52636100E+01 .70570134E-02 -.72353554E+01 -.52696125E+01 .71805111E-02 -.72337303E+01 -.52679875E+01 .73061701E-02 -.72342077E+01 -.52684651E+01 .74340281E-02 -.72341110E+01 -.52683685E+01 .75641236E-02 -.72341759E+01 -.52684336E+01 .76964957E-02 -.72341998E+01 -.52684576E+01 .78311844E-02 -.72342380E+01 -.52684961E+01 .79682301E-02 -.72342751E+01 -.52685334E+01 .81076741E-02 -.72343152E+01 -.52685737E+01 .82495584E-02 -.72343569E+01 -.52686156E+01 .83939257E-02 -.72344004E+01 -.52686593E+01 .85408194E-02 -.72344456E+01 -.52687048E+01 .86902838E-02 -.72344924E+01 -.52687519E+01 .88423637E-02 -.72345408E+01 -.52688005E+01 .89971051E-02 -.72345906E+01 -.52688507E+01 .91545544E-02 -.72346420E+01 -.52689024E+01 .93147591E-02 -.72346948E+01 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2楼2012-02-04 16:24:44