[Wien] [SPAM?] Re: case.in1_nmr

[Bing Zhou]

Dear Peter，
I get it, thanks!
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: Thursday, August 29, 2013 10:11:38 PM
Subject: Re: [Wien] case.in1_nmr


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 <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 <mailto:pblaha at theochem.tuwien.ac.at>
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-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
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