[Pw_forum] regarding 'bands' calculation

[Thomas Brumme]

In the scf calculation you have "mg2Ge" as prefix and in the bands 
calculation you use "mg2sGe"...
Shouldn't those be the same?

Thomas

On 02/27/2014 11:14 AM, kulwinder kaur 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

-- 
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris

Tel:  +33 (0) 1 442 77204

email: Thomas.Brumme at impmc.upmc.fr

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140227/ee41fcc1/attachment.html>