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

[tran at theochem.tuwien.ac.at]

Two different things:

1) for such cubic systems with localized d or f electrons it could
eventually be necessary to lower the symmetry from cubic to, e.g,
orthorhombic (it should be sufficient) to reach the electronic ground-sate.
You can do that by choosing slightly different a, b and c in
case.struct before executing init_lapw. Then, if you want you can
change back to a=b=c just before executing run_lapw.

2) In order to do the calculation with the full BZ, then execute
"x kgen -fbz" after init_lapw. However, in order to save computational
time, I would do first the calculation in the irreducible BZ (and save it
when it is finished), execute "x kgen -fbz" and run again the calculation
(in principle only 3 iterations should be done).

Recently we published results on Ce:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.155106

F. Tran

On Fri, 27 Feb 2015, 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 ca
> lculation 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 BagPhysical Science Dept.
> IISC
> 
> 
>