Thank you very much! Lilonghua! I think that the problem is related with the "home-made and too simple" parser that we now use for dumping the input file!<br><br>I'll work on improving it!<br><br>thank you very much for reporting bugs! and helping us improving ESPRESSO.<br>
<br>Layla<br><br><div class="gmail_quote">2011/8/17 lilonghua <span dir="ltr"><<a href="mailto:foursea@163.com">foursea@163.com</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Dear Layla,<br>
<br>
Sorry to reply so late. Although I have solve this problem by decreasing the character length (<79) of each line, I am glad to attach the input that cause the problem, if you are interest to this problem:<br>
<br>
&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch',<br>
prefix='silicon',<br>
pseudo_dir = '$PSEUDO_DIR/',<br>
outdir='./tmp'<br>
<br>
/<br>
&system<br>
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,<br>
ecutwfc =12.0, nbnd = 8,<br>
input_dft='pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,<br>
exxdiv_treatment='g-b' ! gygi-baldereschi, yukawa, erfc_simple, vcut_ws, vcut_spheric, none<br>
ecutvcut=0.7<br>
x_gamma_extrapolation = .true.<br>
/<br>
&electrons<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pz-vbc.UPF<br>
<div class="im">ATOMIC_POSITIONS<br>
Si 0.00 0.00 0.00<br>
Si 0.25 0.25 0.25<br>
</div>K_POINTS<br>
10<br>
0.1250000 0.1250000 0.1250000 1.00<br>
0.1250000 0.1250000 0.3750000 3.00<br>
0.1250000 0.1250000 0.6250000 3.00<br>
0.1250000 0.1250000 0.8750000 3.00<br>
0.1250000 0.3750000 0.3750000 3.00<br>
0.1250000 0.3750000 0.6250000 6.00<br>
0.1250000 0.3750000 0.8750000 6.00<br>
0.1250000 0.6250000 0.6250000 3.00<br>
0.3750000 0.3750000 0.3750000 1.00<br>
0.3750000 0.3750000 0.6250000 3.00<br>
<br>
<br>
<br>
Best regards,<br>
Longhua Li<br>
2011-08-17<br>
<a href="mailto:foursea@163.com">foursea@163.com</a><br>
----------------------------------------<br>
<div><div></div><div class="h5"><br>
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