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In the scf calculation you have "mg2Ge" as prefix and in the bands
calculation you use "mg2sGe"...<br>
Shouldn't those be the same?<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 02/27/2014 11:14 AM, kulwinder kaur
wrote:<br>
</div>
<blockquote
cite="mid:CAK4gmLHBOioR87N6jcXTtbFSXc_fvOs35MZ5o_JZrbrxy950Qw@mail.gmail.com"
type="cite">
<div dir="ltr">
<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>
<br>
</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>
<br>
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<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@impmc.upmc.fr">Thomas.Brumme@impmc.upmc.fr</a></pre>
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