[Wien] case.in1_nmr

[Bing Zhou]

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 <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
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.

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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