[Wien] calculation of the effective U in APW method
Sohaib Ehsan
phd0909 at pieas.edu.pk
Sun Jul 15 14:24:53 CEST 2012
Dear WIEN2k users
I am using WIN2K_11.1, i want to calculate the effective U in APW methods
(NiO).
I am following this document given on WIEN2k site
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
First i generate structure file, then run SUPERCELL and modified it by Ni
to Ni1 and copy it to NiO.struct filr
secondly, i run x SGROUP and copy it to .struct file
then run SCF cycle
after that i replace in1, in2, incdn & incup file with the files given in
the document.
This is the error occur during SCF cycle, after i replace in1,in2, incup &
incdn as given in the document above mention
LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 END
LAPW2 END
CORE END
forrtl: severe (24): end-of-file during read, unit 5, file
/home/sohaib/Desktop/WIEN2k/NiO/NiO.inc
Image PC Routine Line Source
lcore 080B84ED Unknown Unknown Unknown
lcore 080B7A65 Unknown Unknown Unknown
lcore 08088978 Unknown Unknown Unknown
lcore 0805C36A Unknown Unknown Unknown
lcore 0805BC8B Unknown Unknown Unknown
lcore 08071ED5 Unknown Unknown Unknown
lcore 08051B9B insld_ 213 insld.f
lcore 0804DC8F MAIN__ 135 hfsd.f
lcore 08049F51 Unknown Unknown Unknown
libc.so.6 0030ECE6 Unknown Unknown Unknown
lcore 08049E61 Unknown Unknown Unknown
> stop error
THIS IN THE NiO.inc FILE after the error
7 1.00
1,-1,2
2,-1,2
2, 1,2
2,-2,4
3,-1,2
3, 2,4
3,-3,2
Thanks
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