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

Soumen Bag soumenkrbag at gmail.com
Fri Feb 27 15:08:22 CET 2015


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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