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[Rolf Oettking <rolf.oettking@etit.tu-chemnitz.de>]

Dear all,

I encounter a problem in GW "band structure" calculations (abinit5.5.4,
parallel).

When I calculate GW correction values for titanium nitride, I cannot calculate
the corrections at my own choice of k-points. 

Is it possible to chose for explicit k-points in GW?
I am especially interested in the excluded kptgw's in the input file below.

The output -if one of the excluded kptgw's is taken - exits with 

 findk : check if the k-points for sigma are in the set of BZ

 findk : ERROR -
 k-point  0.500  0.750  0.250  not in the set of kbz
-P-0000
-P-0000  leave_new : decision taken to exit ...

Many thanks in advance
Rolf Oettking

Attachment: The input file reads

# Crystalline Titanium Nitride : 
# calculation of the quasi-particle Fermi energy

#Parameters for the GW calculation
optdriver    4
nband       30
ecutsigx    6.5
ecutwfn     6.5

gwcalctyp   12

nkptgw       4
kptgw
  0.000  0.000  0.000 # Gamma point
  0.500  0.500  0.000 # X point
#  0.500  0.750  0.250 # W point
  0.375  0.750  0.375 # K point
  0.000  0.000  0.000 # Gamma point
#  0.500  0.500  0.500 # L point
#  0.500  0.750  0.250 # W point 
#  1.000  1.000  0.000 # Gamma'

bdgw 
  5 10
  5 10
  5 10
  5 10
  5 10
  5 10
  5 10
#  5 10

#Definition of occupation numbers
occopt 3
tsmear 0.05

#Definition of the unit cell
acell    8.3641814936E+00  8.3641814936E+00  8.3641814936E+00 Bohr

rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5 
       0.5  0.5  0.0

#Definition of the atom types
ntypat 2
znucl 22 7          

#Definition of the atoms
natom 1  
typat 1 2
xred              
   0.0  0.0  0.0
   1/2  1/2  1/2

#Definition of the planewave basis set
ecut  8.0

#Definition of the k-point grid
kptopt        3        
ngkpt         8 8 8
nshiftk       1     
shiftk        0.  0.  0. 
istwfk        512*1

#Definition of the SCF procedure
nstep 50 
    
toldfe 1.0d-8     

prtvol     5
enunit     1