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DOS calculations

From: kulkova@ms.tsc.ru
To: forum@abinit.org
Subject: DOS calculations
Date: Fri, 14 Nov 2003 14:05:44 +0100

We are beginners in ABINIT and would like to ask you some simple questions.

1. What is parameter responsible for energy step in DOS calculation
(10001 default -- it is too much)
2. We tried to do 5.1.-test for AlAs with 15 nstep and 50 nstep. It is OK for
first case but we have problem with second one and recommendation to connect
with ABINIT group.
3. Actually we have problems with prtdos -- some time the DOS calculated and
another one we have not DOS file.
We read the answer on the same question in the forum but it is not
understandable as we use automatic generation of k-point greed

===> out file ================================
At SCF step 8, etot is converged :
for the second time, diff in etot= 6.626E-09 < toldfe= 3.675E-07

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.23787281E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.23787281E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.23787281E-05 sigma(2 1)= 0.00000000E+00

ioarr: writing density data
ioarr: file name is t5xo_DEN
ioarr: data written to disk file t5xo_DEN

get_full_kgrid: BUG -
indkpt(ikpt) is still 0
no irred kpoint is equiv to ikpt 24
Action : contact ABINIT group.

Delivered 2 WARNINGs and 0 COMMENTs to log file.

leave_new : decision taken to exit ...
====================================

===> corresponding in file ==============
# AlAs
#
acell 5.62 5.62 5.62 Angstr
rprim
0.00000 0.50000 0.50000
0.50000 0.00000 0.50000
0.50000 0.50000 0.00000
chkprim 0
tolmxf 5.0d-5
ntype 2
zatnum 13 33
natom 2
type 1 2
xred
0.0 0.0 0.0
0.25 0.25 0.25
occopt 3
nband 36
ecut 35.0
prtden 1
prtdos 2
tsmear 0.01
kptopt 1
ngkpt 6 6 6
nstep 50
toldfe 1.0d-5 eV
diemac 30.0
=============================

What is wrong in our in.file. What is Right way to calculate DOS and SCF for
insulators? (occopt=1 is it necessary to change in non-SCF calculation for
DOS)

We use 4.03 version.

Sincerely yours

Svetlana Kulkova

DOS calculations, kulkova, 11/14/2003
- Re: [abinit-forum] DOS calculations, verstraete, 11/14/2003