[Pw_forum] regarding 'bands' calculation

[Juan J. Meléndez]

The ‘prefix’ values are different for the ‘scf’ and ‘bands’ calculations. The error message simply says that the code does not find what expects.

Good luck!

Juanjo

Juan J. Meléndez 
Associate Professor
Department of Physics · University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Phone: +34 924 28 96 55
Fax: +34 924 28 96 51
Email: melendez at unex.es
Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html


From: kulwinder kaur 
Sent: Thursday, February 27, 2014 11:14 AM
To: pw_forum at pwscf.org 
Subject: [Pw_forum] regarding 'bands' calculation

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)



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