[Wien] LOPW error

[Laurence Marks]

What rkmax?
On Feb 29, 2016 6:07 PM, "delamora" <delamora at unam.mx> wrote:

> Dear WIEN2k community,
> I made a simple hexagonal cell with Gd and O;
> -------------------------
> Title
> H   LATTICE,NONEQUIV.ATOMS:  2
> MODE OF CALC=RELA unit=ang
>   6.614044  6.614044 10.960416 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> Gd         NPT=  781  R0=0.00001000 RMT= 2.40        Z: 64.0
> ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.40000000
> O          NPT=  781  R0=0.00010000 RMT= 1.96        Z:  8.0
> ----------------------------
> and I get;
> ------------
> runsp -i 1
>  LAPW0 END
> LOPW - Error
> >   stop error
> ----------
> tail -7 Gd-sup.output1up
>          allocate HS         0.0 MB
>          allocate Z          0.0 MB
> :WAR   : LOPW-exhausted for atom    1 PASS 1  had to reduce check 0.010000
> :WAR   : LOPW-exhausted for atom    1 PASS 2  had to reduce check 0.005000
> :WAR   : LOPW-exhausted for atom    1 PASS 3  had to reduce check 0.002500
> :WAR   : LOPW-exhausted for atom    1 PASS 4  had to reduce check 0.001250
> :WAR   : LOPW-exhausted for atom    1 PASS 5  had to reduce check 0.000625
> ----------------
> What is this error and how to avoid it.
> My intention is to study the Gd-O interaction as individual atoms, not as
> a crystal.
>             Thanks
>
>                             Pablo
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160229/5d119df5/attachment.html>