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
fe3o4.struct
Description: Binary data
%3Alog
Description: Binary data
fe3o4.in2c
Description: Binary data
fe3o4.inc
Description: Binary data
fe3o4.inop
Description: Binary data
fe3o4.injoint
Description: Binary data
fe3o4.inso
Description: Binary data
upjoint.error
Description: Binary data
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