[Pw_forum] Error while parsing atomic positions

Eduardo Ariel Menendez Proupin eariel99 at gmail.com
Tue Sep 25 13:44:43 CEST 2012

As S. Baroni noticed with better aye than me, "O" is different from "0",
but also you have set too many atoms positions are equivalent due to
translational symmetry.
Positions (0,0,0), (1,0,0), (0,1,0), etc are the same.
Also, with ibrav=2, you need to set only the positions of ONE Ga and ONE As
in the primitive unit cell, and also nat=2.

Ga 0.O  0.0  1.0
Ga 1.0  0.0  0.0
Ga 0.5  0.0  0.5
As 0.75 0.25 0.75
As 0.25 0.25 0.25
Ga 0.5  0.5  1.0
Ga 1.0  0.5  0.5
As 0.25 0.75 0.75
As 0.75 0.75 0.25
Ga 0.0  1.0  0.0

---------- Mensaje reenviado ----------
From: Kajal Jindal <kajalmh18 at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Date: Tue, 25 Sep 2012 16:07:03 +0530
Subject: [Pw_forum] Error while parsing atomic positions

I am trying to do the scf calculation on unit cell GaAs. But i am
continously observing an error "Error while parsing atomic positions" while
running it. I have checked the program several times but still not able to
troubleshoot. I am attaching my input and output file result along.

*input file*

    pseudo_dir = '/root/pseudo',

    ibrav=2, nat=10, ntyp= 2,celldm(1) = 10.20,
    ecutwfc = 25.0,ecutrho=300, occupations ='fixed',

    mixing_beta = 0.1
    mixing_mode = 'plain'
    conv_thr =  1.0e-5
    diagonalization = 'david'

Ga  69.72  Ga.pbe-n-van.UPF
As  74.92  As.pbe-n-van.UPF
Ga 0.O  0.0  1.0
Ga 1.0  0.0  0.0
Ga 0.5  0.0  0.5
As 0.75 0.25 0.75
As 0.25 0.25 0.25
Ga 0.5  0.5  1.0
Ga 1.0  0.5  0.5
As 0.25 0.75 0.75
As 0.75 0.75 0.25
Ga 0.0  1.0  0.0

K_POINTS {automatic}
4 4 2 0 0 0


Eduardo Menendez Proupin
Departamento de Química Fisica Aplicada
Facultad de Ciencias
Universidad Autónoma de Madrid
28049 Madrid, Spain
Phone: +34 91 497 6706

On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de
Chile URL: http://fisica.ciencias.uchile.cl/~emenendez

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