Hi,
I need clarification on kinetic energy cutoff. I have a system comprising 32
carbon atoms. Am I to consider total 32 carbon atoms in? convergence w.r.t
kinetic energy cutoff scf calculation or the two carbon atoms in the unit cell.
Thank you for anticipated reply.
Yusuf
________________________________
From: Stefano Baroni <baroni at sissa.it>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Tuesday, September 25, 2012 6:47 PM
Subject: Re: [Pw_forum] Error while parsing atomic positions
On Sep 25, 2012, at 12:37 PM, Kajal Jindal wrote:
Hi,
>
>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
>
>&control
>??? calculation='scf'
>??? restart_mode='from_scratch'
>??? prefix='GaAs'
>??? wf_collect=.true.,
>??? pseudo_dir = '/root/pseudo',
>??? outdir='/root/poonamGaAs/temp',
>???
>?/
>?&system
>??? ibrav=2, nat=10, ntyp= 2,celldm(1) = 10.20,
>??? ecutwfc = 25.0,ecutrho=300, occupations ='fixed',?
>?
>?/
>?&electrons
>??? mixing_beta = 0.1
>??? mixing_mode = 'plain'?
>??? conv_thr =? 1.0e-5
>??? diagonalization = 'david'??
>?/
>?
>ATOMIC_SPECIES
>Ga? 69.72? Ga.pbe-n-van.UPF?
>As? 74.92? As.pbe-n-van.UPF
>ATOMIC_POSITIONS {crystal}
>Ga 0.O? 0.0? 1.0
>
this is an "O" (like Omar), not a "0" (zero)
SB
---
Stefano Baroni - SISSA??&??DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me/?[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
(skype)
La morale est une logique de l'action comme la logique est une morale de la
pens?e - Jean Piaget
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