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Dear Dr Dr Giuseppe Mattioli,<BR>
<BR>
Thank you for your patient reply.<BR>
<BR>
I can manage the correction now.<BR>
<BR>
Rgds<BR><BR>
Jianchun Wu<BR>
Department of physics<BR>Soochow university China.215006<BR>
<BR>> From: giuseppe.mattioli@mlib.ism.cnr.it<BR>> To: pw_forum@pwscf.org<BR>> Date: Tue, 4 May 2010 14:35:28 +0200<BR>> Subject: Re: [Pw_forum] the potential of core electron<BR>> <BR>> > You mean I should adopt the e = -5.55656 eV, because the # 408<BR>> > wavefunction is the largest part of wavefunction psi?<BR>> Yes!<BR>> <BR>> > The eigenvalue is slightly different in different k points<BR>> The dispersion should be (hopefully) very low... As all the procedure is quite <BR>> rough, you can take the Gamma value, the average... It should not make any <BR>> significant difference.<BR>> <BR>> Giuseppe<BR>> <BR>> <BR>> On Tuesday 04 May 2010 03:44:17 wujianchun wrote:<BR>> > Dear Dr Giuseppe Mattioli:<BR>> ><BR>> > Many thanks!<BR>> ><BR>> ><BR>> ><BR>> > You mean I should adopt the e = -5.55656 eV, because the # 408<BR>> > wavefunction is the largest part of wavefunction psi?<BR>> ><BR>> ><BR>> ><BR>> > The eigenvalue is slightly different in different k points, should I<BR>> > average them and get the mean value as the He 1S eigenvalue?<BR>> ><BR>> ><BR>> ><BR>> ><BR>> > My pdos.out is as follows:<BR>> ><BR>> > ......<BR>> ><BR>> > state # 397: atom 62 (Cd ), wfc 3 (l=1 m= 2)<BR>> ><BR>> > state # 398: atom 62 (Cd ), wfc 3 (l=1 m= 3)<BR>> ><BR>> > state # 399: atom 63 (Cd ), wfc 1 (l=2 m= 1)<BR>> ><BR>> > state # 400: atom 63 (Cd ), wfc 1 (l=2 m= 2)<BR>> ><BR>> > state # 401: atom 63 (Cd ), wfc 1 (l=2 m= 3)<BR>> ><BR>> > state # 402: atom 63 (Cd ), wfc 1 (l=2 m= 4)<BR>> ><BR>> > state # 403: atom 63 (Cd ), wfc 1 (l=2 m= 5)<BR>> ><BR>> > state # 404: atom 63 (Cd ), wfc 2 (l=0 m= 1)<BR>> ><BR>> > state # 405: atom 63 (Cd ), wfc 3 (l=1 m= 1)<BR>> ><BR>> > state # 406: atom 63 (Cd ), wfc 3 (l=1 m= 2)<BR>> ><BR>> > state # 407: atom 63 (Cd ), wfc 3 (l=1 m= 3)<BR>> ><BR>> > state # 408: atom 64 (He ), wfc 1 (l=0 m= 1)<BR>> ><BR>> > .....<BR>> ><BR>> > k = 0.0000000000 0.0000000000 0.0000000000<BR>> ><BR>> > .....<BR>> ><BR>> > e = -5.55656 eV<BR>> ><BR>> > psi = 0.696*[# 408]+0.052*[# 105]+0.051*[# 5]+0.050*[# 77]+0.040*[# 33]+<BR>> ><BR>> > +0.003*[# 203]+0.003*[# 223]+0.004*[# 229]+0.003*[# 157]+0.003*[# 239]+<BR>> ><BR>> > +0.003*[# 358]+0.003*[# 6]+0.003*[# 108]+0.003*[# 7]+0.003*[# 8]+<BR>> ><BR>> > ......<BR>> ><BR>> > k = 0.0000000000 0.0000000000 -0.5000000000<BR>> ><BR>> > ......<BR>> ><BR>> > Lowdin Charges:<BR>> ><BR>> > ......<BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> > Thanks !<BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> > Rgds<BR>> > Jianchun Wu<BR>> > Department of physics<BR>> > Soochow university China.215006<BR>> ><BR>> > > From: giuseppe.mattioli@mlib.ism.cnr.it<BR>> > > To: pw_forum@pwscf.org<BR>> > > Date: Mon, 3 May 2010 13:12:17 +0200<BR>> > > Subject: Re: [Pw_forum] the potential of core electron<BR>> > ><BR>> > > > Shall I do the NSCF between the scf and projwfc.x as the DOS<BR>> > > > calculation?<BR>> > ><BR>> > > No, but if you need it for different purposes.<BR>> > ><BR>> > > > Could you tell me where I can find He 1s eigenvalue ?<BR>> > ><BR>> > > state #651: atom 192 (H ), wfc 1 (l=0 m= 1)<BR>> > > state #652: atom 193 (H ), wfc 1 (l=0 m= 1)<BR>> > > state #653: atom 194 (H ), wfc 1 (l=0 m= 1)<BR>> > > state #654: atom 195 (H ), wfc 1 (l=0 m= 1)<BR>> > > state #655: atom 196 (H ), wfc 1 (l=0 m= 1)<BR>> > > state #656: atom 197 (H ), wfc 1 (l=0 m= 1)<BR>> > > state #657: atom 198 (H ), wfc 1 (l=0 m= 1)<BR>> > > state #658: atom 199 (He ), wfc 1 (l=0 m= 1)<BR>> > ><BR>> > > look for the # XXX wavefunction corresponding to your He atom at the<BR>> > > beginning of the pdos.out file, and match it with a given eigenvalue in<BR>> > > the bulk of the same file.<BR>> > ><BR>> > > Giuseppe<BR>> > ><BR>> > > On Friday 30 April 2010 12:19:15 wujianchun wrote:<BR>> > > > Dear Dr Giuseppe Mattioli:<BR>> > > ><BR>> > > ><BR>> > > > Thank you again!<BR>> > > ><BR>> > > ><BR>> > > ><BR>> > > > Shall I do the NSCF between the scf and projwfc.x as the DOS<BR>> > > > calculation?<BR>> > > ><BR>> > > > I think I should get the PDOS of He.<BR>> > > ><BR>> > > > Could you tell me where I can find He 1s eigenvalue ?<BR>> > > ><BR>> > > > There are some "e" values after each k points in the outfile:pdos.out<BR>> > > ><BR>> > > ><BR>> > > ><BR>> > > > "k = 0.0000000000 0.0000000000 0.0000000000<BR>> > > ><BR>> > > > e = -7.05254 eV<BR>> > > ><BR>> > > > psi = 0.022*[# 1]+0.022*[# 5]+0.022*[# 9]+0.022*[# 13]+0.022*[# 17]+<BR>> > > ><BR>> > > > +0.022*[# 21]+0.022*[# 25]+0.022*[# 29]+0.022*[# 33]+0.022*[# 37]+<BR>> > > ><BR>> > > > +0.022*[# 41]+0.022*[# 45]+0.022*[# 49]+0.022*[# 53]+0.022*[# 57]+<BR>> > > ><BR>> > > > +0.022*[# 61]+0.022*[# 65]+0.022*[# 69]+0.022*[# 73]+0.022*[# 77]+<BR>> > > ><BR>> > > > +0.022*[# 81]+0.022*[# 85]+0.022*[# 89]+0.022*[# 93]+0.022*[# 97]+<BR>> > > ><BR>> > > > +0.022*[# 101]+0.022*[# 105]+0.022*[# 109]+0.022*[# 113]+0.022*[# 117]+<BR>> > > ><BR>> > > > +0.022*[# 121]+0.022*[# 125]+0.009*[# 134]+0.009*[# 143]+0.009*[# 152]+<BR>> > > ><BR>> > > > +0.009*[# 161]+0.009*[# 170]+0.009*[# 179]+0.009*[# 188]+0.009*[# 197]+<BR>> > > ><BR>> > > > +0.009*[# 206]+0.009*[# 215]+0.009*[# 224]+0.009*[# 233]+0.009*[# 242]+<BR>> > > ><BR>> > > > +0.009*[# 251]+0.009*[# 260]+0.009*[# 269]+0.009*[# 278]+0.009*[# 287]+<BR>> > > ><BR>> > > > +0.009*[# 296]+0.009*[# 305]+0.009*[# 314]+0.009*[# 323]+0.009*[# 332]+<BR>> > > ><BR>> > > > +0.009*[# 341]+0.009*[# 350]+0.009*[# 359]+0.009*[# 368]+0.009*[# 377]+<BR>> > > ><BR>> > > > +0.009*[# 386]+0.009*[# 395]+0.009*[# 404]+0.009*[# 413]+<BR>> > > ><BR>> > > > |psi|^2 = 0.998<BR>> > > ><BR>> > > > e = -6.79505 eV"<BR>> > > ><BR>> > > ><BR>> > > ><BR>> > > > I guess they are the eigenvalues, and the lowest is He 1s eigenvalue in<BR>> > > > our CdS system,<BR>> > > ><BR>> > > > am I right?<BR>> > > ><BR>> > > ><BR>> > > ><BR>> > > ><BR>> > > ><BR>> > > ><BR>> > > ><BR>> > > > RgdS<BR>> > > ><BR>> > > > Jianchun<BR>> > > > Department of physics<BR>> > > > Soochow university China.215006<BR>> > > ><BR>> > > > > From: giuseppe.mattioli@mlib.ism.cnr.it<BR>> > > > > To: pw_forum@pwscf.org<BR>> > > > > Date: Fri, 30 Apr 2010 12:43:04 +0200<BR>> > > > > Subject: Re: [Pw_forum] the potential of core electron<BR>> > > > ><BR>> > > > > And, sorry, make a projwfc.x calculation after the scf one to find<BR>> > > > > the He 1s eigenvalue if it does not stand alone by comparing scf and<BR>> > > > > scf+He calculations<BR>> > > > ><BR>> > > > > Giuseppe<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<BR>> > > > > > align the potential.<BR>> > > > > ><BR>> > > > > ><BR>> > > > > > My system is 64 atoms CdS supercell. Need we replace the Cd with He<BR>> > > > > > at the 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.<BR>> > > > > > > At least, you cannot get such levels in a straightforward way.<BR>> > > > > > > And you don't need! If your host matrix is not close packed, try<BR>> > > > > > > to use the 1s level of a He atom to align the potential. The<BR>> > > > > > > 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<BR>> > > > > > > > and 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<BR>> > > > > > > > the 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>> > > > > - 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. 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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>> > _________________________________________________________________<BR>> > 想知道明天天气如何？必应告诉你！<BR>> > http://cn.bing.com/search?q=%E5%A4%A9%E6%B0%94%E9%A2%84%E6%8A%A5&form=MICHJ<BR>> >2<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 />更多热辣资讯尽在新版MSN首页！ <a href='http://cn.msn.com/' target='_new'>立刻访问！</a></body>
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