[Wien] calculation of the effective U in APW method

[Peter Blaha]

I'm not surprised to see this error.

Check your case.inc file ! Is it meaningfull ??? How many atoms do you 
have ??  How did the original file look like ???


Am 15.07.2012 14:24, schrieb Sohaib Ehsan:
> 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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>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671