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

[Peter Blaha]

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*
>
>
>
> _______________________________________________
> 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
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------