[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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