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Dear Dr Giuseppe Mattioli:<BR>
Many thanks!<BR>
<BR>
You mean I should adopt the e = -5.55656 eV, because the # 408 wavefunction is the largest part of wavefunction psi?<BR>
<BR>
The eigenvalue is slightly different in different k points, should I average them and get the mean value as the He 1S eigenvalue?<BR>
<BR>
<BR>My pdos.out is as follows:<BR>
<SPAN lang=EN>......<BR>
state # 397: atom 62 (Cd ), wfc 3 (l=1 m= 2)<BR>
state # 398: atom 62 (Cd ), wfc 3 (l=1 m= 3)<BR>
state # 399: atom 63 (Cd ), wfc 1 (l=2 m= 1)<BR>
state # 400: atom 63 (Cd ), wfc 1 (l=2 m= 2)<BR>
state # 401: atom 63 (Cd ), wfc 1 (l=2 m= 3)<BR>
state # 402: atom 63 (Cd ), wfc 1 (l=2 m= 4)<BR>
state # 403: atom 63 (Cd ), wfc 1 (l=2 m= 5)<BR>
state # 404: atom 63 (Cd ), wfc 2 (l=0 m= 1)<BR>
state # 405: atom 63 (Cd ), wfc 3 (l=1 m= 1)<BR>
state # 406: atom 63 (Cd ), wfc 3 (l=1 m= 2)<BR>
state # 407: atom 63 (Cd ), wfc 3 (l=1 m= 3)<BR>
state # 408: atom 64 (He ), wfc 1 (l=0 m= 1)<BR>
.....<BR><SPAN lang=EN>
k = 0.0000000000 0.0000000000 0.0000000000<BR>
.....<BR></SPAN></SPAN><SPAN lang=EN>
e = -5.55656 eV<BR>
psi = <FONT color=#ff0000>0.696*[# 408]+</FONT>0.052*[# 105]+0.051*[# 5]+0.050*[# 77]+0.040*[# 33]+<BR>
+0.003*[# 203]+0.003*[# 223]+0.004*[# 229]+0.003*[# 157]+0.003*[# 239]+<BR>
+0.003*[# 358]+0.003*[# 6]+0.003*[# 108]+0.003*[# 7]+0.003*[# 8]+<BR></SPAN>
......<BR><SPAN lang=EN>
k = 0.0000000000 0.0000000000 -0.5000000000<BR></SPAN>
......<BR><SPAN lang=EN>
Lowdin Charges:<BR></SPAN>
......<BR>
<BR>
<BR>
<BR>
Thanks !<BR>
<BR>
<BR>
Rgds<BR>Jianchun Wu<BR>Department of physics<BR>Soochow university China.215006<BR><BR>
<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 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 beginning <BR>> of the pdos.out file, and match it with a given eigenvalue in the bulk of the <BR>> same file.<BR>> <BR>> Giuseppe<BR>> <BR>> <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 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 our<BR>> > 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 the He<BR>> > > 1s eigenvalue if it does not stand alone by comparing scf and scf+He<BR>> > > 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 at<BR>> > > > 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. At<BR>> > > > > least, you cannot get such levels in a straightforward way. And you<BR>> > > > > don't need! If your host matrix is not close packed, try to use the<BR>> > > > > 1s level of a He atom to align the potential. The results can be<BR>> > > > > 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. 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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>> > _________________________________________________________________<BR>> > 约会说不清地方？来试试微软地图最新msn互动功能！<BR>> > http://ditu.live.com/?form=TL&swm=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> <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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