[Wien] NMR calculation showing error in corewfup

[Shruba Gangopadhyay]

Thanks a lot Robert, I just ran a small test case and it is working. Thanks
again.
Sincerely,

Shruba Gangopadhyay


Postdoctoral Researcher,

Department of Physics,

University of California, Davis, CA, 95616 USA


On Mon, Jul 21, 2014 at 2:06 AM, Shruba Gangopadhyay <shruba at gmail.com>
wrote:

> Dear Wien2k community,
>
>                         I have a question regarding running NMR module. I
> don’t have any problem when I am running NMR calculation without spin orbit
> coupling. But whenever I am adding spin orbit coupling,  I am getting
> followng error.
>
> Here is my command line
>
> *x_nmr_lapw -mode in1 -up -orb*
>
> x_nmr_lapw -up -orb -so
>
> The calculation is showing  no error upto lapw2 module. The error I am
> getting here is
>
> /usr/common/usg/wien2k/13.1/nmrc -case  yy  -mode current    -green
> -up       -scratch /global/scratch2/sd/shruba/       -noco  -so
>
> forrtl: severe (64): input conversion error, unit 33, file
> /global/xxxxxx/yy.corewfup
>
> Image              PC                Routine            Line        Source
>
> libintlc.so.5      00002B66C6B36A1E  Unknown               Unknown  Unknown
>
> libintlc.so.5      00002B66C6B354B6  Unknown               Unknown  Unknown
>
> libifcoremt.so.5   00002B66C5CC466E  Unknown               Unknown  Unknown
>
> libifcoremt.so.5   00002B66C5C30F5F  Unknown               Unknown  Unknown
>
> libifcoremt.so.5   00002B66C5C303E5  Unknown               Unknown  Unknown
>
> libifcoremt.so.5   00002B66C5C6E812  Unknown               Unknown  Unknown
>
> libifcoremt.so.5   00002B66C5C6BDCE  Unknown               Unknown  Unknown
>
> nmrc               00000000004A7446  read_cradf_                97
> get_core_states.f
>
> nmrc               000000000048F2BC  make_current_              19  _tmp_.f
>
> nmrc               000000000043DBE3  MAIN__                     25  nmr.f
>
> nmrc               000000000042A87C  Unknown               Unknown  Unknown
>
> libc.so.6          00002B66C6D96994  Unknown               Unknown  Unknown
>
> nmrc               000000000042A789  Unknown               Unknown  Unknown
>
> stop error
>
> I can see in corewfup/dn  file has just this five lines
>
> 12  core states for this atom
>
> 1  core states for this atom
>
> 14  core states for this atom
>
> 1  core states for this atom
>
> 1  core states for this atom
>
>      I used the updated NMR module Professor Blaha suggested couple of
> months back and tried two different cluster to run this calculation. But I
> am getting same error.
>
> I really appreciate if anyone suggest me what I am doing wrong and what
> needed to be fixed.
>
> Thanks in advance.
>
> Sincerely
>
> Shruba Gangopadhyay
>
> Postdoctoral Researcher,
>
> Department of Physics,
>
> University of California, Davis, CA, 95616 USA
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140721/2f9ff8e9/attachment-0001.htm>