Dear Samir,
In addition to Lorenzo's reply:
1. change celldm(*) variables to simply a=XYZ1, and c=XYZ2, as lattice
parameters you specified are in Angstrom.
2. add {crystal} to ATOMIC_POSITIONS, otherwise they are in cartesian and in
units of "alat" i.e. lattice parameter "a"
Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
--- On Tue, 8/18/09, Samir Ranjan Meher <samirmeher at gmail.com> wrote:
> From: Samir Ranjan Meher <samirmeher at gmail.com>
> Subject: [Pw_forum] Eigenvalues not converging
> To: pw_forum at pwscf.org
> Date: Tuesday, August 18, 2009, 1:39 PM
> 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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>
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