[Wien] LMO for LSMO

[Peter Blaha]

Why don't you create the struct file with w2web ???

Mn1        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 25.0
O 1        NPT=  781  R0=0.00010000 RMT=    1.5600   Z:  8.0
La1        NPT=  781  R0=0.00050000 RMT=    3.6200   Z: 57.0

We have put lots of effort into it to select meaningful parameters.

One cannot use "arbitraryly" chosen sphere radii, even the R0 values are not
usable. Either you use the tools we provide, or you must carefully read the UG, the
faq pages, S.Cotteniers book, the advises in the mailing list,...
and follow them.

Start a fresh case and create the struct file according to w2web.

Lukasz Plucinski schrieb:
> Dear WIEN2k Experts,
> 
> My goal is to calculate LSMO, so I try ideal LMO first.
> 
> Initialization and first SCF cycle goes fine, but then I have error in 
> SELECT in the second cycle. I reduced mixing to 0.01 and error still 
> happens:
> 
> FORTRAN STOP  LAPW0 END
> FORTRAN STOP  LAPW1 END
> FORTRAN STOP  LAPW1 END
> FORTRAN STOP  LAPW2 END
> FORTRAN STOP  LAPW2 END
> FORTRAN STOP  CORE  END
> FORTRAN STOP  CORE  END
> FORTRAN STOP  MIXER END
> in cycle 2    ETEST: 0   CTEST: 0
> FORTRAN STOP  LAPW0 END
> FORTRAN STOP SELECT - Error
> 
>  >   stop error
> 
> This is with standard PBE GGA, 500 k-points (7x7x7), and with 
> spin-polarized calculations. I didn't try GGA+U yet.
> 
> Error files and struct file attached. Same happens without 
> spin-polarized but only in 6th SCF cycle -- error files for 
> non-spin-polarized attached as ZIP.
> 
> Could you please advise how to preceed ?
> 
> Regards,
> Lukasz
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------