<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="RIGHT: auto"><SPAN style="RIGHT: auto">Dear Peter，</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">I get it, thanks!</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">Best wishes,</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">Bing<VAR id=yui-ie-cursor></VAR></SPAN></div>
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<DIV class=hr style="BORDER-RIGHT: #ccc 1px solid; PADDING-RIGHT: 0px; BORDER-TOP: #ccc 1px solid; PADDING-LEFT: 0px; FONT-SIZE: 0px; PADDING-BOTTOM: 0px; MARGIN: 5px 0px; BORDER-LEFT: #ccc 1px solid; LINE-HEIGHT: 0; PADDING-TOP: 0px; BORDER-BOTTOM: #ccc 1px solid; HEIGHT: 0px" readonly="true" contenteditable="false"></DIV><FONT face=Arial size=2><B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Peter Blaha <pblaha@theochem.tuwien.ac.at><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Thursday, August 29, 2013 10:11:38 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [Wien] case.in1_nmr<BR></FONT></DIV>
<DIV class=y_msg_container style="RIGHT: auto"><BR style="RIGHT: auto">Yes.<BR>I guess this is clearly stated in the UG.<BR><BR>On 08/29/2013 02:43 PM, Bing Zhou wrote:<BR>> Dear Peter,<BR>> It seems I must produce case.in1_nmr by "x_nmr_lapw -mode in1" before<BR>> running "x_nmr_lapw" for CS calculations, am I right?<BR>> Best wishes,<BR>> Bing<BR>><BR>> *From:* Peter Blaha <<A href="mailto:pblaha@theochem.tuwien.ac.at" ymailto="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</A>><BR>> *To:* A Mailing list for WIEN2k users <<A href="mailto:wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>><BR>> *Sent:* Monday, August 26, 2013 2:11:15 PM<BR>> *Subject:* Re: [Wien] NMR calculation results by WIEN2k<BR>><BR>><BR>><BR>> Am 26.08.2013 03:13, schrieb Bing Zhou:<BR>> > Dear all,<BR>> > This is my
first experience in running NMR calculations using WIEN2k,<BR>> and there are some messages produced, which make me me worry if I did it<BR>> right, so could you please<BR>> > take a look of the following messages produced during running<BR>> "x_nmr_lapw -p" and let me how to fix? thank you advance!<BR>> > Bing<BR>> > klist .... ready<BR>> > nmr: klists .... done<BR>> > cp: cannot stat `.machines': No such file or directory<BR>> > cd ./nmr_q0 ... x lapw1 -nmr -p -scratch /scratch/<BR>><BR>> Here is a problem: you requested -p (parallel calculation), but you<BR>> do not<BR>> have .machines. While the lapw1/2 steps can deal with this, the<BR>> following current/integ<BR>> steps will fail and you will get zero CS. (I'll fix this in future<BR>>
releases).<BR>><BR>> Rerun with proper .machines or without -p<BR>><BR>><BR>> > running lapw1 in single mode<BR>> > _nb in dscgst.F 640 128<BR>><BR>> These are only some informative messages, not important.<BR>><BR>> --<BR>> -----------------------------------------<BR>> Peter Blaha<BR>> Inst. Materials Chemistry, TU Vienna<BR>> Getreidemarkt 9, A-1060 Vienna, Austria<BR>> Tel: +43-1-5880115671<BR>> Fax: +43-1-5880115698<BR>> email: <A href="mailto:pblaha@theochem.tuwien.ac.at" ymailto="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</A> <mailto:<A href="mailto:pblaha@theochem.tuwien.ac.at" ymailto="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</A>><BR>> -----------------------------------------<BR>> _______________________________________________<BR>> Wien
mailing list<BR>> <A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A> <mailto:<A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A>><BR>> <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR>> SEARCH the MAILING-LIST at:<BR>> <A href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target=_blank>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</A><BR>><BR>><BR>><BR>><BR>> _______________________________________________<BR>> Wien mailing list<BR>> <A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>> <A
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR>> SEARCH the MAILING-LIST at: <A href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target=_blank>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</A><BR>><BR><BR>-- <BR><BR> P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<BR>Email: <A href="mailto:blaha@theochem.tuwien.ac.at" ymailto="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</A> WWW: <BR><A href="http://info.tuwien.ac.at/theochem/"
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