[Pw_forum] error scf calculation

[Pietro Bonfa']

Dear Said Asma,

I'm not an expert but I suggest trying with

prefix='gabiwrelaxe'

instead of

prefix='gabiwrelaxé'

(while starting QE creates a directory called gabiwrelaxé.save and the
"é" might be a problem.)

Regards,
Pietro Bonfa'
PhD student, University of Parma,
Italy


On 11/08/12 16:15, Said Asma wrote:
> Dear Quantum Espresso users,
> 
> 
> I relaxed the wurtzite structure GaBi then I extracted the new atomic
> positions from the result file relax.out and I included them in the scf.in.
> However, the scf.out gives me the error "from f_mkdir: error # 195
> invalid character "
> 
> Why such a problem occurs?
> 
> My input file is as following:
> 
> &control
>     calculation='scf'
>     prefix='gabiwrelaxé'
>     pseudo_dir = '/home/user/Bureau/pseudo/',
>     outdir='/home/user/Bureau/'
>  /
>  &system
>          ibrav = 4,
>          celldm(1) =9.3,
>          celldm(3) = 1.63,
>          nat = 4,
>          ntyp = 2,
>          ecutwfc = 50,
>        
> /
>  &electrons
>              mixing_mode = 'plain' ,
>              mixing_beta = 0.7 ,
>              diagonalization = 'david' ,
>              conv_thr = 1.0d-5,
>              electron_maxstep = 1000
>  /
> ATOMIC_SPECIES
>  Ga  69.723  Ga.pz-bhs.UPF
>  Bi  208.980 Bi.pz-mt-dc.UPF
> ATOMIC_POSITIONS {crystal}
> Ga       0.666666667   0.333333333   0.002090928
> Ga       0.333333333   0.666666667   0.502090928
> Bi       0.666666667   0.333333333   0.377909072
> Bi       0.333333333   0.666666667   0.877909072
> 
> K_POINTS automatic
>  12 12 6 1 1 1
> 
> 
> Any help would be appreciated.
> Best regards,
> 
> 
> Said Asma
> Faculty of Sciences of Monastir
> Tunisia
> 
> 
> 
> 
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