[Pw_forum] regarding 'bands' calculation

kulwinder kaur kulwindercmp at gmail.com
Thu Feb 27 11:14:40 CET 2014


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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