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Al2O3 dos


Chronological Thread 
  • 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



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