[Wien] Error in joint when calculating XMCD spectra

Suresh R sureshravisangar at gmail.com
Tue Nov 5 13:50:33 CET 2019


  Dear sir/ Madam
                                  - I am running Wien version 19.1 on
machine type  Intel(R) Xeon(R) Silver 4110 CPU @ 2.10GHz with Operating
system Linux, Fortran compiler ifort intel version19.5.281 and fftw version
3.3.8.
                                   - The purpose of my calculation is to
get an XMCD spectrum for Fe3O4.
                                   -  I have attached my struct file, :log
file, fe3o4.in2c file. fe3o4.inc file, fe3o4.injoint file, fe3o4.inop file
and fe3o4.inso file. I used PBE XC potential with rkmax 7 and 1000 kpoints.

                                    -  After the initialization and SCF
steps, I followed the steps in manual like  i) x lapw -up
       ii) x lapw -dn
      iii) x lapwso -up
      iv) x lapw2 -fermi -so -up
       v) x lapw2 -fermi -so -dn
      vi) x lcore -up
     vii) x lcore -dn
    viii) x optics -so -up
      ix) x joint -up

                        after these steps i am getting the fe3o4.xmcd file.
But the data was not written in that. I am only getting "Error in joint" in
upjoint.error file. But i checked my all inputs. everything is correct.
Please help me with this problem. And tell me how to calculate XMCD spectra
without error.

-- 
Best regards
Suresh R
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191105/3726102e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fe3o4.struct
Type: application/octet-stream
Size: 2864 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191105/3726102e/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: %3Alog
Type: application/octet-stream
Size: 10118 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191105/3726102e/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fe3o4.in2c
Type: application/octet-stream
Size: 363 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191105/3726102e/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fe3o4.inc
Type: application/octet-stream
Size: 610 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191105/3726102e/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fe3o4.inop
Type: application/octet-stream
Size: 310 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191105/3726102e/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fe3o4.injoint
Type: application/octet-stream
Size: 660 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191105/3726102e/attachment-0005.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fe3o4.inso
Type: application/octet-stream
Size: 250 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191105/3726102e/attachment-0006.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: upjoint.error
Type: application/octet-stream
Size: 15 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191105/3726102e/attachment-0007.obj>


More information about the Wien mailing list