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Dear Dr Giuseppe Mattioli;<BR><BR>
That's indeed very helpful.<BR>
Thanks a lot!<BR>
<BR>
Rgds<BR>
Jianchun<BR>
<BR>> From: giuseppe.mattioli@mlib.ism.cnr.it<BR>> To: pw_forum@pwscf.org<BR>> Date: Fri, 30 Apr 2010 12:39:36 +0200<BR>> Subject: Re: [Pw_forum] the potential of core electron<BR>> <BR>> Dear Jianchun<BR>> Place one interstitial He atom where you think it can be safely placed in the <BR>> bulk supercell (i.e., far from the defect site...). If you want, freeze the <BR>> Cd and S atoms in their positions and optimize the He position. Look at the <BR>> forces and check that they remain quite low. Then place an He atom in the <BR>> same position of the supercell containing a defect. Use the He 1s value to <BR>> align (it is a relative alignment...) the bulk and defect Kohn-Sham <BR>> eigenvalues, or use the "Delta He" as a Delta V correction if you want to <BR>> compare the eigenvalues of neutral and charged supercells. Be careful: it <BR>> works better when the number of electrons is high, so that it does not matter <BR>> very much if you add one...<BR>> <BR>> And remember that someone could not like this rough estimate...<BR>> <BR>> Giuseppe<BR>> <BR>> <BR>> On Friday 30 April 2010 03:17:41 wujianchun wrote:<BR>> > Dear Dr Giuseppe Mattioli:<BR>> ><BR>> ><BR>> ><BR>> > Could you tell me the details on using the 1s level of a He atom to align<BR>> > the potential.<BR>> ><BR>> ><BR>> > My system is 64 atoms CdS supercell. Need we replace the Cd with He at the<BR>> > corner?How to get the 1S level of He in the output file?<BR>> ><BR>> ><BR>> ><BR>> > Thanks a lot!<BR>> ><BR>> ><BR>> ><BR>> > Regdards<BR>> ><BR>> > Jianchun<BR>> ><BR>> > Department of physics<BR>> > Soochow university China.215006<BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> > 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>> ><BR>> ><BR>> > 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,<BR>> > > you cannot get such levels in a straightforward way. And you don't need!<BR>> > > If your host matrix is not close packed, try to use the 1s level of a He<BR>> > > atom to 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<BR>> > > > perfect 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<BR>> > > > potential of core electrons?<BR>> > > ><BR>> > > ><BR>> > > > Who knows how to get the core level of each atom after the scf<BR>> > > > 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>> > > - 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>> > 搜索本应是彩色的,快来体验新一代搜索引擎-必应,精美图片每天换哦! 立即试用！<BR>> > _________________________________________________________________<BR>> > SkyDrive电子画册，带你领略精彩照片，分享“美”时“美”刻!<BR>> > http://www.windowslive.cn/campaigns/e-magazine/ngmchina/?a=c<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 /><hr />搜索本应是彩色的,快来体验新一代搜索引擎-必应,精美图片每天换哦! <a href='http://cn.bing.com/?form=CRMADS ' target='_new'>立即试用！</a></body>
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