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Number of bands stored in the KSS file for gw calculation


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  • From: thanusit@kku.ac.th
  • To: forum@abinit.org
  • Subject: Number of bands stored in the KSS file for gw calculation
  • Date: Sun, 2 Dec 2007 06:32:29 +0100

Dear all Abinit members

I'm trying to prepare the KSS file for GW calculation of Si-band, with the
parallelized abinit version 5.4.3. The input for KSS generation is as below:

--------------------------
# Dataset2: calculation of kss file
nkpt2 19
nshiftk2 4
shiftk2 0.0 0.0 0.0
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
istwfk2 19*1
iscf2 -2
getden2 -1
nband2 10
nbandkss2 100
kssform2 3
tolwfr2 1.0d-10
--------------------------------

The calculation was completed. I found that the number of bands stored in the
kss file was 10 instead of 100 as specified by nbandkss2. The part of the
output looks like this:

======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using conjugate gradient wavefunctions and energies (kssform=3)
number of Gamma centered plane waves 507
number of Gamma centered shells 41
number of bands 10
maximum angular momentum components 3
Conjugate gradient eigenvalues
k eigenvalues [Hartree]
1 -0.2183 0.1626 0.1824 0.1824 0.2841 0.3474 0.3474 0.3664
0.4523
0.5137
......

However, as I set the kssform2 to 1, the number of bands stored in the kss
file was 100 as expected. My points are:

1. Is this the usual result when we set the kssform = 3?
2. In the convergence study of GW corrections with respected to nband, we
need to vary the nband to some value beyond 10. Suppose the number of bands
stored in the KSS file is 10, can we still do so (set nband above 10) without
getting incorrect results?

Besr regards,
Thanusit Burinprakhon




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