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- From: "Amancherla, Sundar (CORP, GEITC)" <Sundar.Amancherla@geind.ge.com>
- To: <forum@abinit.org>
- Subject: Al2O3 dos
- Date: Wed, 8 Oct 2003 10:20:58 +0530
Dear ABINIT users
I am planning to calculate DOS of Al2O3 using this input file. There is
no output file with _DOS. I would appreciate it very much if you could
let me know how to correct this...
TIA
===========================
#Al2O3 - Alumina
ecut 5.0
prtden 1
prtdos 2
iscf -3
tolwfr 1.0e-14
# unit cell
acell 8.9856470757 8.9856470757 24.549430318
angdeg 90.0 90.0 120.0
spgroup 167
spgaxor 1
chkprim 0
brvlatt 2
kptopt 1
ngkpt 1 1 1
natom 30
# Atom types
ntypat 2
znucl 13.0 8.0
# Define atoms
natrd 2
typat 1 2
xred 0. 0. 0.3520
0.3063 0. 0.25
# define SCF procediew
nstep 30
--
Aman
MRL, *901-2491
- Al2O3 dos, Amancherla, Sundar (CORP, GEITC), 10/08/2003
- Re: [abinit-forum] Al2O3 dos, verstraete, 10/08/2003
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