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<DIV>The ‘prefix’ values are different for the ‘scf’ and ‘bands’ calculations.
The error message simply says that the code does not find what expects.</DIV>
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<DIV>Good luck!</DIV>
<DIV> </DIV>
<DIV>Juanjo</DIV>
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<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: 'Calibri'; COLOR: #000000">Juan J.
Meléndez <BR>Associate Professor<BR>Department of Physics · University of
Extremadura<BR>Avda. de Elvas, s/n 06006 Badajoz (Spain)<BR>Phone: +34 924 28 96
55<BR>Fax: +34 924 28 96 51<BR>Email: melendez@unex.es<BR>Web: <A
href="http://materiales.unex.es/miembros/personal/jj-melendez/Index.html">http://materiales.unex.es/miembros/personal/jj-melendez/Index.html</A></DIV>
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<DIV style="font-color: black"><B>From:</B> <A title=kulwindercmp@gmail.com
href="mailto:kulwindercmp@gmail.com">kulwinder kaur</A> </DIV>
<DIV><B>Sent:</B> Thursday, February 27, 2014 11:14 AM</DIV>
<DIV><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A> </DIV>
<DIV><B>Subject:</B> [Pw_forum] regarding 'bands' calculation</DIV></DIV></DIV>
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<DIV>hello<BR></DIV>i am doing Mg2Ge calculation. 'scf' calculation done well
but when i run 'bands' calculation. this error occur<BR clear=all>
<DIV>
<DIV>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
Error in routine setup (3):<BR>STOP 2<BR> problem
reading ef from file
temp/mg2sGe.save<BR>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><BR>
stopping ...<BR></DIV>
<DIV>i am also pasting both input files<BR><BR></DIV>
<DIV>(scf calculation)<BR><BR>&control<BR> calculation =
'scf'<BR> restart_mode='from_scratch',<BR>
prefix='mg2Ge',<BR> pseudo_dir = '.'<BR>
outdir='temp'<BR> verbosity=
'high'<BR> wf_collect=.true.<BR>
<BR>/<BR>&system<BR> ibrav= 2, celldm(1)
=12.056451807, nat= 3, ntyp= 2,<BR> ecutwfc =75.D0,
nbnd=8,occupations='smearing', degauss=0.003,
smearing='gaussian',<BR>/<BR>&electrons<BR>conv_thr =
1.D-10<BR> mixing_beta = 0.7<BR>
diago_full_acc=.true.<BR>/<BR><BR>ATOMIC_SPECIES<BR>Mg 24.30
Mg.pbe-mt_fhi.UPF<BR>Ge 72.63 Ge.pbe-mt_fhi.UPF<BR>K_POINTS (automatic)<BR>4 4 4
1 1 1<BR><BR>ATOMIC_POSITIONS (alat)<BR>Ge
0.0000000 0.00000000
0.00000000<BR>Mg 0.2500000
0.25000000 0.25000000<BR>Mg
0.2500000 0.25000000 0.75000000
<BR></DIV>
<DIV><BR><BR></DIV>
<DIV>(bands calculation)<BR>&control<BR> calculation =
'bands'<BR> restart_mode='from_scratch'<BR>
prefix= 'mg2sGe'<BR> pseudo_dir = '.'<BR>
outdir='temp'<BR> verbosity=
'high'<BR> wf_collect=.true.<BR>
<BR>/<BR>&system<BR> ibrav= 2, celldm(1)
=12.056451807, nat= 3, ntyp= 2,<BR> ecutwfc =75.D0,
nbnd=8,<BR>/<BR>&electrons<BR>conv_thr = 1.D-10<BR>
mixing_beta = 0.7<BR>
diago_full_acc=.true.<BR>/<BR><BR>ATOMIC_SPECIES<BR>Mg 24.30
Mg.pbe-mt_fhi.UPF<BR>Ge 72.63 Ge.pbe-mt_fhi.UPF<BR>K_POINTS
(tpiba_b)<BR>4<BR>0.0 0.0 0.0 50<BR>0.5 0.0
0.5 50<BR>0.5 0.5 0.5 50<BR>0.5 0.25
0.75 50<BR>ATOMIC_POSITIONS (alat)<BR>Ge
0.0000000 0.00000000
0.00000000<BR>Mg 0.2500000
0.25000000 0.25000000<BR>Mg
0.2500000 0.25000000 0.75000000
<BR><BR></DIV>
<DIV>please tell me where is problem in my input file.<BR></DIV>
<DIV> </DIV>
<DIV>
<DIV dir=ltr>
<DIV>Regards<BR></DIV>kulwinder kaur<BR></DIV>
<DIV>physics department<BR></DIV>
<DIV>panjab university chandigarh (india)<BR></DIV></DIV></DIV></DIV>
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