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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