[Wien] problems with orb calculations

[Hua Wu]

First loop generates the density matrix. Please check 
the case.dmatup(dn) files. You applied U to both the
f and d electrons of Gd. Does the case.dmatup contain
the required matrix elements of f (and d) for calculating 
V_orb potential.  For Gd3+ the 5d is empty and might
be unimportant. You may firstly make your test simple:
apply U only to the f electrons to see what will happen... 

good luck -- H. Wu 

On Thursday 24 May 2007 17:29, Hong Jiang wrote:
> Hi Hua,
> Thank you very much for your response.  But actually I am not
> doing complex calculations.
> The strange thing is that it is OK for the first SCF
> iteration. Does that mean anything?
> Thanks!
>   -Hong
>
> Hua Wu wrote:
> > 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
> >>
> >>
> >>
> >>
> >>
> >>
> >>
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