<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">It seems I must produce case.in1_nmr by "x_nmr_lapw -mode in1" before running "x_nmr_lapw" for CS calculations, am I right?</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">Best wishes,</SPAN></div>
<div style="RIGHT: auto"><SPAN style="RIGHT: auto">Bing</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> Monday, August 26, 2013 2:11:15 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [Wien] NMR calculation results by WIEN2k<BR></FONT></DIV>
<DIV class=y_msg_container style="RIGHT: auto"><BR style="RIGHT: auto"><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, and there are some messages produced, which make me me worry if I did it right, so could you please<BR>> take a look of the following messages produced during running "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 do not<BR>have .machines. While the lapw1/2 steps can deal with this, the following current/integ<BR>steps will fail and you will get zero CS. (I'll fix
this in future 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><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"
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