[Pw_forum] Eigenvalues not converging

[Eyvaz Isaev]

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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