[Wien] LMO for LSMO

[Lukasz Plucinski]

Dear Prof. Blaha and WIEN2k users,

Of course I always use w2web :) I was manipulating sphere sizes to avoid 
leakage of Mn atom, I don't know what went wrong, but its unimportant now.

Today I started calculation from the scratch in a new directory. I used 
automatic RMT calculation in StructGen, then I needed to use -8 Ry in 
lstart to avoid Mn leakage.

I set 56.7 for La charge, and in case.inst I did:

La
Xe 2 
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,0.7  N

This has reproduced the recently published LDA result from J. Phys.: 
Condens. Matter 21 (2009) 266002. So far so good !

How much will I gain from including the GGA+U ? I am mosty interested in 
realistic Fermi surface.

Regards,
Lukasz



Peter Blaha wrote:
> 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
>>
>>
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>