[Wien] Ce-gama dft+DMFT calculation without symmetry

[delamora]

If you want "no symmetry", or in other words lowest symmetry just put 
    SG = 1 (P1)
This will have only the identity symmetry.
In this case you can run
    x kgen

        Pablo
________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at theochem.tuwien.ac.at>
Enviado: viernes, 27 de febrero de 2015 08:30 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Ce-gama dft+DMFT calculation without symmetry

You cannot make a calculation with    zero  symmetry operations.

Even P1 has one symmetry operation, namely the identity.
(A bit of group theory ...)

If you just want to use all k-points in the BZ, make normal setup,
but then run:

x kgen -fbz


On 02/27/2015 03:08 PM, Soumen Bag wrote:
> Dear Sir,
>
> I want to do DFT calculation for Ce-Gamma without any symmetry of the
> lattice i.e, at all k point in BZ. I used the following Structure file
> with symmetry zero.
>
> *Title
> F   LATTICE,NONEQUIV.ATOMS:  1225_Fm-3m
> MODE OF CALC=RELA unit=bohr
>    9.750000  9.750000  9.750000 90.000000 90.000000 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 2
> Ce         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 58.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>     0      NUMBER OF SYMMETRY OPERATIONS
> *
>
> But when i proceed the initialization then at the end it calculated with symmetry. Even in wernier function calculation we need wave function at all the k point in the BZ.   Please let me
>   know how one can do DFT calculation in Wein2k with symmetry
>
>
>
>
> *Soumen Kumar Bag*
> *Physical Science Dept.*
> *IISC*
>
>
>
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>

--

                                       P.Blaha
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