It seems that you lost the tag "<b>calculation</b>", check it!<br><br><div class="gmail_quote">2012/9/17 Pablo García Risueño <span dir="ltr"><<a href="mailto:garcia.risueno@gmail.com" target="_blank">garcia.risueno@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Fang<br><br>Thank you very much. The input is a very standard one:<br><br>&control<br> prefix='silicon',<br>
pseudo_dir='/users/sol/risueno/Asier/esp4/pseudo'<br> outdir = '.',<br>
/<br> &system <br> ibrav= 2, celldm(1) =10.2, nat= 2, ntyp= 1,<br> ecutwfc = 12.0, <br> /<br> &electrons<br> /<br>ATOMIC_SPECIES<br> Si 28.086 Si.vbc.UPF<br>ATOMIC_POSITIONS<br> Si 0.00 0.00 0.00 <br>
Si 0.25 0.25 0.25 <br>K_POINTS<br> 2<br> 0.25 0.25 0.75 3.0<br> 0.25 0.25 0.25 1.0<br><br>It corresponds to a tutorial example. If I use the input below, the result is the same<br><br>&control<br> prefix='nickel'<br>
outdir='.'<br> pseudo_dir = '/users/sol/risueno/Asier/esp4/pseudo',<br> /<br> &system<br> ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,<br> ecutwfc = 24.0, ecutrho = 288.0,<br> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02<br>
nspin = 2, starting_magnetization(1)=0.7,<br> /<br> &electrons<br> /<br>ATOMIC_SPECIES<br> Ni 58.69 NiUS.RRKJ3.UPF<br>ATOMIC_POSITIONS<br> Ni 0.0 0.0 0.0<br>K_POINTS<br> 60<br> 0.0625000 0.0625000 0.0625000 1.00<br>
0.0625000 0.0625000 0.1875000 3.00<br> 0.0625000 0.0625000 0.3125000 3.00<br> 0.0625000 0.0625000 0.4375000 3.00<br> 0.0625000 0.0625000 0.5625000 3.00<br> 0.0625000 0.0625000 0.6875000 3.00<br>
0.0625000 0.0625000 0.8125000 3.00<br> 0.0625000 0.0625000 0.9375000 3.00<br> 0.0625000 0.1875000 0.1875000 3.00<br> 0.0625000 0.1875000 0.3125000 6.00<br> 0.0625000 0.1875000 0.4375000 6.00<br>
0.0625000 0.1875000 0.5625000 6.00<br> 0.0625000 0.1875000 0.6875000 6.00<br> 0.0625000 0.1875000 0.8125000 6.00<br> 0.0625000 0.1875000 0.9375000 6.00<br> 0.0625000 0.3125000 0.3125000 3.00<br>
0.0625000 0.3125000 0.4375000 6.00<br> 0.0625000 0.3125000 0.5625000 6.00<br> 0.0625000 0.3125000 0.6875000 6.00<br> 0.0625000 0.3125000 0.8125000 6.00<br> 0.0625000 0.3125000 0.9375000 6.00<br>
0.0625000 0.4375000 0.4375000 3.00<br> 0.0625000 0.4375000 0.5625000 6.00<br> 0.0625000 0.4375000 0.6875000 6.00<br> 0.0625000 0.4375000 0.8125000 6.00<br> 0.0625000 0.4375000 0.9375000 6.00<br>
0.0625000 0.5625000 0.5625000 3.00<br> 0.0625000 0.5625000 0.6875000 6.00<br> 0.0625000 0.5625000 0.8125000 6.00<br> 0.0625000 0.6875000 0.6875000 3.00<br> 0.0625000 0.6875000 0.8125000 6.00<br>
0.0625000 0.8125000 0.8125000 3.00<br> 0.1875000 0.1875000 0.1875000 1.00<br> 0.1875000 0.1875000 0.3125000 3.00<br> 0.1875000 0.1875000 0.4375000 3.00<br> 0.1875000 0.1875000 0.5625000 3.00<br>
0.1875000 0.1875000 0.6875000 3.00<br> 0.1875000 0.1875000 0.8125000 3.00<br> 0.1875000 0.3125000 0.3125000 3.00<br> 0.1875000 0.3125000 0.4375000 6.00<br> 0.1875000 0.3125000 0.5625000 6.00<br>
0.1875000 0.3125000 0.6875000 6.00<br> 0.1875000 0.3125000 0.8125000 6.00<br> 0.1875000 0.4375000 0.4375000 3.00<br> 0.1875000 0.4375000 0.5625000 6.00<br> 0.1875000 0.4375000 0.6875000 6.00<br>
0.1875000 0.4375000 0.8125000 6.00<br> 0.1875000 0.5625000 0.5625000 3.00<br> 0.1875000 0.5625000 0.6875000 6.00<br> 0.1875000 0.6875000 0.6875000 3.00<br> 0.3125000 0.3125000 0.3125000 1.00<br>
0.3125000 0.3125000 0.4375000 3.00<br><br>&control<br> prefix='nickel'<br> outdir='.'<br> pseudo_dir = '/users/sol/risueno/Asier/esp4/pseudo',<br> /<br> &system<br> ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,<br>
ecutwfc = 24.0, ecutrho = 288.0,<br> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02<br> nspin = 2, starting_magnetization(1)=0.7,<br> /<br> /<br> &electrons<br> /<br>ATOMIC_SPECIES<br>
Ni 58.69 NiUS.RRKJ3.UPF<br>ATOMIC_POSITIONS<br> Ni 0.0 0.0 0.0<br>K_POINTS<br> 60<br> 0.0625000 0.0625000 0.0625000 1.00<br> 0.0625000 0.0625000 0.1875000 3.00<br> 0.0625000 0.0625000 0.3125000 3.00<br>
0.0625000 0.0625000 0.4375000 3.00<br> 0.0625000 0.0625000 0.5625000 3.00<br> 0.0625000 0.0625000 0.6875000 3.00<br> 0.0625000 0.0625000 0.8125000 3.00<br> 0.0625000 0.0625000 0.9375000 3.00<br>
0.0625000 0.1875000 0.1875000 3.00<br> 0.0625000 0.1875000 0.3125000 6.00<br> 0.0625000 0.1875000 0.4375000 6.00<br> 0.0625000 0.1875000 0.5625000 6.00<br> 0.0625000 0.1875000 0.6875000 6.00<br>
0.0625000 0.1875000 0.8125000 6.00<br> 0.0625000 0.1875000 0.9375000 6.00<br> 0.0625000 0.3125000 0.3125000 3.00<br> 0.0625000 0.3125000 0.4375000 6.00<br> 0.0625000 0.3125000 0.5625000 6.00<br>
0.0625000 0.3125000 0.6875000 6.00<br> 0.0625000 0.3125000 0.8125000 6.00<br> 0.0625000 0.3125000 0.9375000 6.00<br> 0.0625000 0.4375000 0.4375000 3.00<br> 0.0625000 0.4375000 0.5625000 6.00<br>
0.0625000 0.4375000 0.6875000 6.00<br> 0.0625000 0.4375000 0.8125000 6.00<br> 0.0625000 0.4375000 0.9375000 6.00<br> 0.0625000 0.5625000 0.5625000 3.00<br> 0.0625000 0.5625000 0.6875000 6.00<br>
0.0625000 0.5625000 0.8125000 6.00<br> 0.0625000 0.6875000 0.6875000 3.00<br> 0.0625000 0.6875000 0.8125000 6.00<br> 0.0625000 0.8125000 0.8125000 3.00<br> 0.1875000 0.1875000 0.1875000 1.00<br>
0.1875000 0.1875000 0.3125000 3.00<br> 0.1875000 0.1875000 0.4375000 3.00<br> 0.1875000 0.1875000 0.5625000 3.00<br> 0.1875000 0.1875000 0.6875000 3.00<br> 0.1875000 0.1875000 0.8125000 3.00<br>
0.1875000 0.3125000 0.3125000 3.00<br> 0.1875000 0.3125000 0.4375000 6.00<br> 0.1875000 0.3125000 0.5625000 6.00<br> 0.1875000 0.3125000 0.6875000 6.00<br> 0.1875000 0.3125000 0.8125000 6.00<br>
0.1875000 0.4375000 0.4375000 3.00<br> 0.1875000 0.4375000 0.5625000 6.00<br> 0.1875000 0.4375000 0.6875000 6.00<br> 0.1875000 0.4375000 0.8125000 6.00<br> 0.1875000 0.5625000 0.5625000 3.00<br>
0.1875000 0.5625000 0.6875000 6.00<br> 0.1875000 0.6875000 0.6875000 3.00<br> 0.3125000 0.3125000 0.3125000 1.00<br> 0.3125000 0.3125000 0.4375000 3.00<br> 0.3125000 0.3125000 0.5625000 3.00<br>
0.3125000 0.3125000 0.6875000 3.00<br> 0.3125000 0.4375000 0.4375000 3.00<br> 0.3125000 0.4375000 0.5625000 6.00<br> 0.3125000 0.4375000 0.6875000 6.00<br> 0.3125000 0.5625000 0.5625000 3.00<br>
0.4375000 0.4375000 0.4375000 1.00<br> 0.4375000 0.4375000 0.5625000 3.00<br><br>I am executing pw.x with $ $espresso_dir/bin/pw.x < <a href="http://si.scf.in" target="_blank">si.scf.in</a> > si.scf.out<br>
<br>Thank you very much, and best regards<div class="HOEnZb"><div class="h5"><br>
<br><br><div class="gmail_quote">2012/9/17 Yue-Wen Fang <span dir="ltr"><<a href="mailto:yuewen.fang@gmail.com" target="_blank">yuewen.fang@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Pablo,<div><br></div><div>I think you'd better show your input file if possible because the given information is too limited.</div><div><br></div><div>Best Regards!</div><div>Yuewen Fang<br><br><div class="gmail_quote">
<div><div>
2012/9/17 Pablo García Risueño <span dir="ltr"><<a href="mailto:garcia.risueno@gmail.com" target="_blank">garcia.risueno@gmail.com</a>></span><br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div>
Dear Espresso experts<br><br>I am making my first steps in Espresso. Unfortunately, I am still unable to make it run. After doing $ configure and $ make pw (Espresso 4), everything is all right. Howver, if I do<br><br>$ /users/sol/risueno/Desktop/espresso-5.0.1-GPU/bin/pw.x < <a href="http://si.scf.in" target="_blank">si.scf.in</a> > si.scf.out<br>
<br>No error message appears, but the scf calculation is not performed. The out file ends with:<br><br> Initial potential from superposition of free atoms<br><br> starting charge 9.99966, renormalised to 10.00000<br>
T F<br clear="all"><br>Could anybody help me? Thank you very much<span><font color="#888888"><br><br>-- <br>--<br><br>Dr. Pablo García Risueño<br><br>Institut für Physik, Humboldt Universität, Newtonstrasse 15 (Claudia-Draxl Group), 12489 Berlin, Germany<br>
<br>Tel. <a href="tel:%2B49%20030%2020937904" value="+493020937904" target="_blank">+49 030 20937904</a><br>
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<br></blockquote></div><span><font color="#888888"><br><br clear="all"><div><br></div>-- <br>----<div>Yue-Wen Fang</div><div><br></div><div><br></div><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>--<br><br>Dr. Pablo García Risueño<br><br>Institut für Physik, Humboldt Universität, Newtonstrasse 15 (Claudia-Draxl Group), 12489 Berlin, Germany<br><br>Tel. +49 030 20937904<br>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>----<div>Yue-Wen Fang</div><div><br></div><div><br></div><br>