[Pw_forum] Error while parsing atomic positions

[Stefano Baroni]

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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