[Wien] Error in joint when calculating XMCD spectra

[Gavin Abo]

Have you tried the WIEN2k 19.1 joint.patch:

https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

On 11/5/2019 5:50 AM, Suresh R wrote:
>
>   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
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