[Wien] NMR calculation showing error in corewfup

[Shruba Gangopadhyay]

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
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