[Pw_forum] ecutwfc convergence

[Yusuf Zuntu]

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 pensée - Jean Piaget 

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