Yes.
I guess this is clearly stated in the UG.
On 08/29/2013 02:43 PM, Bing Zhou wrote:
Dear Peter,
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?
Best wishes,
Bing
*From:* Peter Blaha <[email protected]>
*To:* A Mailing list for WIEN2k users <[email protected]>
*Sent:* Monday, August 26, 2013 2:11:15 PM
*Subject:* Re: [Wien] NMR calculation results by WIEN2k
Am 26.08.2013 03:13, schrieb Bing Zhou:
> Dear all,
> 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
> take a look of the following messages produced during running
"x_nmr_lapw -p" and let me how to fix? thank you advance!
> Bing
> klist .... ready
> nmr: klists .... done
> cp: cannot stat `.machines': No such file or directory
> cd ./nmr_q0 ... x lapw1 -nmr -p -scratch /scratch/
Here is a problem: you requested -p (parallel calculation), but you
do not
have .machines. While the lapw1/2 steps can deal with this, the
following current/integ
steps will fail and you will get zero CS. (I'll fix this in future
releases).
Rerun with proper .machines or without -p
> running lapw1 in single mode
> _nb in dscgst.F 640 128
These are only some informative messages, not important.
--
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: [email protected] <mailto:[email protected]>
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