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

[Oleg Rubel]

If the structure you aim for is FCC, the starting point will be to set up “P” type lattice with 4 atoms labeled as inequivalent Ce1, Ce2, Ce3, Ce4.
Even after that “group” will find more than 1 symmetry operation during the initialization. You can possible edit the structure file and remove all except for translation. Then repeat the initialization. Hopefully Wien2k will keep the symmetry low after that.
“0” symmetry operations implies that Wien2k will find them for you, if I am not mistaken.

Oleg

> On Feb 27, 2015, at 09:08, Soumen Bag <soumenkrbag at gmail.com> 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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