[Pw_forum] Eigenvalues not converging
Samir Ranjan Meher
samirmeher at gmail.com
Tue Aug 18 11:39:31 CEST 2009
Dear All,
I am doing the SCF calculation for GaN using TM Pesudopotentials for Ga and
N. But my SCF calculation is not converging. I have tried changing the
"mixing-beta" parameter from 0.7 to 0.1.......still does not work. Any
suggestions??? My SCF input file is as follows:-
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='test',
tstress = .true.
tprnfor = .true.
pseudo_dir = '/home/samirmeher/espresso-4.0.5/pseudo/',
outdir='/home/samirmeher/tmp/'
/
&system
ibrav= 4, celldm(1) =3.23, celldm(3) =5.2078, nat= 4, ntyp= 2,
ecutwfc = 50.0,
ecutrho = 300.0,
/
&electrons
diagonalization='cg'
mixing_mode = 'plain'
mixing_beta = 0.6
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Ga 69.723 Ga.rel.TM.UPF
N 14.007 N.rel.TM.UPF
ATOMIC_POSITIONS
Ga 0.000000000 0.000000000 0.000000000
Ga 0.333000000 0.666000000 0.500000000
N 0.000000000 0.000000000 0.375000000
N 0.333000000 0.666000000 0.875000000
K_POINTS (automatic)
6 6 6 0 0 0
Thanks in advance.
Samir Ranjan Meher.
IIT Madras.
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