[Wien] problems with orb calculations

[Hua Wu]

Did you run complex calculations? If so, you need to 
set case.indmc. -- H. Wu

On Thursday 24 May 2007 16:01, Hong Jiang wrote:
> Dear All,
> I am just learning how to do orb calculations using wien2k,
> and have come across the following problem when I tried to run
> a spin-polarized calculation:
> After one SCF iteration, the program stops at
>          x -up orb
> with the following I/O error,
>
> in cycle 2    ETEST: 0   CTEST: 0
>  LAPW0 END
> forrtl: severe (59): list-directed I/O syntax error, unit 10,
> file /home/jiang/run/GdN/orb/GdN.dmatup
>
> Does anybody know what is going wrong?    runsp_lapw without
> -orb runs well without any problem. The following are my
> case.inorb and case.indm files
>
> case.inorb
>   1  1  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>   1 2 2 3                         iatom nlorb, lorb
>   0                              nsic 0..AMF, 1..SIC, 2..HFM
>    0.250  0.000        U J (Ry)   Note: we recommend to use
> U_eff = U-J and J=0
>    0.588  0.090        U J
>
> case.indm
> -9.                      Emin cutoff energy
>  1                       number of atoms for which density
> matrix is calculated
>  1  2  2  3      index of 1st atom, number of L's, L1
>  0 0            r-index, (l,s)index
>
> Thank you very much!
>    Hong
>
>
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien