[Wien] LMO for LSMO

[Lukasz Plucinski]

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 2ETEST: 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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[Wien] LMO for LSMO

[Peter Blaha]

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

Mn1NPT=  781  R0=0.0001 RMT=2.1000   Z: 25.0
O 1NPT=  781  R0=0.0001 RMT=1.5600   Z:  8.0
La1NPT=  781  R0=0.0005 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 2ETEST: 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
-

[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 ???
>
> Mn1NPT=  781  R0=0.0001 RMT=2.1000   Z: 25.0
> O 1NPT=  781  R0=0.0001 RMT=1.5600   Z:  8.0
> La1NPT=  781  R0=0.0005 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 2ETEST: 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
>