[Pw_forum] regarding 'bands' calculation

[Giovanni Cantele]

On 27 Feb 2014, at 11:14, kulwinder kaur <kulwindercmp at gmail.com> wrote:

> hello
> i am doing Mg2Ge calculation. 'scf' calculation done well but when i run 'bands' calculation. this error occur
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine setup (3):
> STOP 2
>      problem reading ef from file temp/mg2sGe.save
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
>  i am also pasting both input files
> 
>  (scf calculation)
> 
> &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='mg2Ge',
>     pseudo_dir = '.'
>     outdir='temp'
>      verbosity= 'high'
>     wf_collect=.true.
>     
>  /
> &system
>     ibrav=  2, celldm(1) =12.056451807, nat= 3, ntyp= 2,
>     ecutwfc =75.D0, nbnd=8,occupations='smearing', degauss=0.003, smearing='gaussian',
>  /
> &electrons
>  conv_thr    = 1.D-10
>   mixing_beta = 0.7
>   diago_full_acc=.true.
>  /
> 
> ATOMIC_SPECIES
> Mg 24.30 Mg.pbe-mt_fhi.UPF
> Ge 72.63 Ge.pbe-mt_fhi.UPF
> K_POINTS (automatic)
> 4 4 4 1 1 1
> 
> ATOMIC_POSITIONS (alat)
> Ge  0.0000000      0.00000000    0.00000000
> Mg  0.2500000      0.25000000    0.25000000
> Mg  0.2500000      0.25000000    0.75000000 
> 
> 
> (bands calculation)
> &control
>     calculation = 'bands'
>     restart_mode='from_scratch'
>     prefix= 'mg2sGe'
>     pseudo_dir = '.'
>     outdir='temp'
>      verbosity= 'high'
>     wf_collect=.true.
>     
>  /
> &system
>     ibrav=  2, celldm(1) =12.056451807, nat= 3, ntyp= 2,
>     ecutwfc =75.D0, nbnd=8,
>  /
> &electrons
>  conv_thr    = 1.D-10
>   mixing_beta = 0.7
>   diago_full_acc=.true.
>  /
> 
> ATOMIC_SPECIES
> Mg 24.30 Mg.pbe-mt_fhi.UPF
> Ge 72.63 Ge.pbe-mt_fhi.UPF
> K_POINTS (tpiba_b)
> 4
> 0.0 0.0 0.0    50
> 0.5 0.0 0.5    50
> 0.5 0.5 0.5    50
> 0.5 0.25 0.75  50
> ATOMIC_POSITIONS (alat)
> Ge  0.0000000      0.00000000    0.00000000
> Mg  0.2500000      0.25000000    0.25000000
> Mg  0.2500000      0.25000000    0.75000000 
> 
> please tell me where is problem in my input file.
> 
> Regards
> kulwinder kaur
> physics department
> panjab university chandigarh (india)
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum




The value of the prefix variable you specified is different in the two cases. Use the same prefix, this
solves the issue.

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele