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<BR> Dear Dr Giuseppe Mattioli:<BR>
<BR>
Could you tell me the details on using the 1s level of a He atom to align the potential.<BR><BR>
My system is 64 atoms CdS supercell. Need we replace the Cd with He at the corner?How to get the 1S level of He in the output file?<BR>
<BR>
Thanks a lot!<BR>
<BR>
Regdards<BR>
Jianchun <BR>
Department of physics<BR> Soochow university China.215006<BR><BR>
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From: jcwu.suda@hotmail.com<BR>To: pw_forum@pwscf.org<BR>Date: Thu, 29 Apr 2010 18:57:26 +0800<BR>Subject: Re: [Pw_forum] the potential of core electron<BR><BR>
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Dear Dr Giuseppe Mattioli:<BR> <BR>Many thanks!<BR>I'll try the method.<BR> <BR>Rgds<BR>Jianchun <BR> <BR>> To: pw_forum@pwscf.org<BR>> From: giuseppe.mattioli@mlib.ism.cnr.it<BR>> Date: Thu, 29 Apr 2010 13:17:38 +0200<BR>> Subject: Re: [Pw_forum] the potential of core electron<BR>> <BR>> Dear Jianchun<BR>> You cannot get the core levels in pseudopotential calculations. At least, you <BR>> cannot get such levels in a straightforward way. And you don't need! If your <BR>> host matrix is not close packed, try to use the 1s level of a He atom to <BR>> align the potential. The results can be often quite good...<BR>> <BR>> Giuseppe<BR>> <BR>> On Wednesday 28 April 2010 03:29:25 wujianchun wrote:<BR>> > Dear All,<BR>> ><BR>> ><BR>> > In order to align the potential between the defect supercell and perfect<BR>> > supercell.<BR>> ><BR>> ><BR>> ><BR>> > I want to know the potential of core electrons(core-level).<BR>> ><BR>> > Could you tell me whether the PWSCF can provide the value of the potential<BR>> > of core electrons?<BR>> ><BR>> ><BR>> > Who knows how to get the core level of each atom after the scf calculation?<BR>> ><BR>> ><BR>> > Thanks in advance!<BR>> ><BR>> > Rgds<BR>> > Jianchun<BR>> > Department of physics<BR>> > Soochow university China.215006<BR>> ><BR>> > _________________________________________________________________<BR>> > MSN十年回馈，每位用户可免费获得价值25元的卡巴斯基反病毒软件2010激活码，快来领取！<BR>> > http://kaba.msn.com.cn/?k=1<BR>> <BR>> <BR>> <BR>> -- <BR>> ********************************************************<BR>> - Article premier - Les hommes naissent et demeurent<BR>> libres et ègaux en droits. Les distinctions sociales<BR>> ne peuvent être fondèes que sur l'utilitè commune<BR>> - Article 2 - Le but de toute association politique<BR>> est la conservation des droits naturels et <BR>> imprescriptibles de l'homme. Ces droits sont la libertè,<BR>> la propriètè, la sùretè et la rèsistance à l'oppression.<BR>> ********************************************************<BR>> <BR>> Giuseppe Mattioli <BR>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <BR>> v. Salaria Km 29,300 - C.P. 10 <BR>> I 00016 - Monterotondo Stazione (RM) <BR>> Tel + 39 06 90672836 - Fax +39 06 90672316 <BR>> E-mail: <giuseppe.mattioli@ism.cnr.it><BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR><BR>
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