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Dear Robert:<BR>
Thanks alot for you.<BR>
I have calculated the x lapw0 and get the case.vtotal . How to deal with it?<BR>
I want to plot the electrostatic potential along the z axis?<BR>
<BR>
<BR>
Sincerely yours,<BR>
MengQiu<BR> <BR>> From: rolask@theochem.tuwien.ac.at<BR>> To: wien@zeus.theochem.tuwien.ac.at<BR>> Date: Tue, 21 Jul 2009 11:22:52 +0200<BR>> Subject: Re: [Wien] How to calculate the electrostatic potential ?<BR>> <BR>> read the lapw0 section of wien2k manual. There you find all information.<BR>> <BR>> Robert<BR>> <BR>> On Tuesday 21 July 2009 11:13:11 ²ÌÃÏÇï wrote:<BR>> > <BR>> > Dear Robert:<BR>> > <BR>> > Thank you very much. <BR>> > <BR>> > But I see the case.in0 file. <BR>> > <BR>> > TOT 11 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)<BR>> > NR2V IFFT (R2V)<BR>> > 30 30 270 2.00 min IFFT-parameters, enhancement factor<BR>> > <BR>> > <BR>> > <BR>> > It has not be the switch?<BR>> > <BR>> > <BR>> > <BR>> > <BR>> > <BR>> > Sincerely yours<BR>> > <BR>> > <BR>> > <BR>> > Cai<BR>> > <BR>> > <B!
R>> > > From: rolask@theochem.tuwien.ac.at<BR>> > > To: wien@zeus.theochem.tuwien.ac.at<BR>> > > Date: Tue, 21 Jul 2009 09:18:41 +0200<BR>> > > Subject: Re: [Wien] How to calculate the electrostatic potential ?<BR>> > > <BR>> > > Hi,<BR>> > > you can generate it with lapw0, use corect switch in the first line of in0, it is in manual.<BR>> > > <BR>> > > regards<BR>> > > <BR>> > > Robert<BR>> > > <BR>> > > On Tuesday 21 July 2009 05:08:23 ²ÌÃÏÇï wrote:<BR>> > > > <BR>> > > > Dear wien user:<BR>> > > > <BR>> > > > I want to get the electrostatic potential in a crystal along the z-axis. Please tell me how to di it. Thank you in advance!<BR>> > > > <BR>> > > > <BR>> > > > <BR>> > > > MengQiu Cai<BR>> > > > <BR>> > > > ____________________________!
_____________________________________<BR>> > > > ÓëÈκÎÄúÏ
£ÍûµÄÈË·ÖÏíÄúµÄ»ØÒä¡£<BR>> > > > http://www.microsoft.com/china/windows/windowslive/products/photos-share.aspx?tab=1<BR>> > > <BR>> > > <BR>> > > <BR>> > > -- <BR>> > > Dr Robert Laskowski<BR>> > > <BR>> > > Vienna University of Technology, <BR>> > > Institute of Materials Chemistry, <BR>> > > Getreidemarkt 9/165-TC, A-1060 Vienna<BR>> > > <BR>> > > tel. +43 1 58801 15686<BR>> > > Fax +43 1 58801 15698<BR>> > > _______________________________________________<BR>> > > Wien mailing list<BR>> > > Wien@zeus.theochem.tuwien.ac.at<BR>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> > <BR>> > _________________________________________________________________<BR>> > ÉÏWindows Live ÖйúÊ×Ò³£¬ÏÂÔØ×îаæMessenger£¡<BR>> > http://www.windowslive.cn<BR>> <BR>> <BR>> <BR>> -- <BR>>!
; Dr Robert Laskowski<BR>> <BR>> Vienna University of Technology, <BR>> Institute of Materials Chemistry, <BR>> Getreidemarkt 9/165-TC, A-1060 Vienna<BR>> <BR>> tel. +43 1 58801 15686<BR>> Fax +43 1 58801 15698<BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR><br /><hr />ÁÄÌì+ËÑË÷+ÓÊÏä ÏëÒªÇáËɳöÓÎ,ÊÖ»úMSN°ïÄã¸ã¶¨! <a href='http://mobile.msn.com.cn/' target='_new'>Á¢¿ÌÏÂÔØ£¡</a></body>
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