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[Carlos Ortiz <caortiz76@gmail.com>]

hi,
I am trying to get the GW values at G=[0 0 0], M=[1/2 0 0] and K=[1/3  
1/3 0] for graphite with abinit 5.4

(see input/output files attached to this mail)

with
ngkpt         2*6 1
nshiftk       1              # number of shifts hexagonal lattice
shiftk        0.0 0.0 0.0
i get 7 k-points
1       0.00000000E+00  0.00000000E+00  0.00000000E+00
2       1.66666667E-01  0.00000000E+00  0.00000000E+00
3       3.33333333E-01  0.00000000E+00  0.00000000E+00
4       5.00000000E-01  0.00000000E+00  0.00000000E+00
5       1.66666667E-01  1.66666667E-01  0.00000000E+00
6       3.33333333E-01  1.66666667E-01  0.00000000E+00
7       3.33333333E-01  3.33333333E-01  0.00000000E+00
and use the plasmon pole approximation with omega
1       0.000000E+00    0.000000E+00
2       0.000000E+00    7.500000E+00

my concern is that i get a crazy values (too big?) for

#1	chi0(q=  1, omega=   1, G,G'), and corresponding epsilon(G,G') at  
1th and 2nd  omega
(also dielectric constant missing:	 dielectric constant = ********  
dielectric constant without local fields = ********)
and
#2	chi0(q=  7, omega=   1, G,G') and corresponding epsilon(G,G') at  
the 1th omega
(see graph.log file)

why is this? does this mean i have unreliable GW results? (LDA gaps  
change with -0.016, 0.325 and 0.023 at G, M and K respectively)
if there is an error, is it coming from a divergency at G? if so, is  
there a way to shift the k-point grid to contain K but not G and M?

i have tried different shifts but my attempts have so far always ended  
at
 cchi0 : ERROR -  kp=k-q-G0 not found
during the screening calculation

regards
carlos

Attachment: graph.tgz
Description: Binary data