[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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