[Pw_forum] error scf calculation

[Bramha Pandey]

Yes, absolutely, you have to take 'e' instead of 'e''. Sorry but not wrong
procedure  given by me. and yes there is a --dc.upf pseudopotential.

On Thu, Nov 8, 2012 at 9:24 PM, Bramha Pandey <pandey.bramha at gmail.com>wrote:

>
>
> 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
>>
>>
>>
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>>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
>


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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