[Pw_forum] error scf calculation

[Bramha Pandey]

On Thu, Nov 8, 2012 at 8:45 PM, Said Asma <saidasma1987 at yahoo.fr> 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
>
Dear Asma,
 i am suspecting for this Bi  pseudopotential. i have not seen
....mt-dc.UPF. so check it.
i have run  taking this Bi.pz-dn-rrkjus.UPF which is perfectly running
without any error. take Ga.pz-dn-rrkjus.UPF and run the code. Also set
ecutrho= 8 to 10 times of ecutwfc.

> 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
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121108/b498266f/attachment.html>