[Wien] Fwd: Re: 'l2main' - QTL-B.GT.15., Ghostbands, check scf files

[Peter Blaha]

Because of small distances, you have extremely small RMT.

The energy dependency of the radial functions for samll RMT is fairly
small and one does not need that many LOs as for big spheres.

The QTL-B are for O-s orbitals, thus remove the O-s LOs (2nd l=0 line
for all oxygens.
Eventually you have to do the same for F-s, ...

Once you have scf, check if you can put back the LOs savely !

Am 29.08.2011 16:54, schrieb Jinjan Ren:
> Dear respected wien2k users:
>        I want to calculate EFG of Na in Na2FPO3 crystalline. But the
>        calculation always stop during the first iteration after running scf.
>
> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
>
>
>     QTL-B VALUE .EQ.  157.18449   in Band of energy   -3.12180   ATOM=   10
>     L=  0
>      Check for ghostbands or EIGENVALUES BELOW XX messages
>      Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!
>
>
> :WARN : QTL-B value eq. 157.18  in Band of energy  -3.12180   ATOM=   10   L=
> 0
> :WARN : You should change the E-parameter in case.in1 or use -in1new switch
>
>
>
>
> I have changed the RMTs value of P and O and adjusted the initial energy
> parameters according to UG many times, but it still can not pass the first
> time. The E(top) of O is always 200eV.   Whatever How I change the RMTs and
> the initial energy in the .in1 file, the problem is the same. Could you please
> tell me what should I do to resolve the problem? Thanks a lot!
> Best,
> Jinjun Ren
>

>    0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0   -1.55      0.002 CONT 1
>   0    0.30      0.000 CONT 1                    <----------  remove this line
>   1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4  -16.0       2.0   250   emin/emax/nband #red

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