Dear Fang. I also tried with calculation='scf' in the control block (I think it is actually default), but the result is the same (actually I think I am running the version 2.1.4). The complete output is <br><br> Program PWSCF v.2.1.4 starts ...<br>
Today is 17Sep2012 at 10:54: 6 <br><br> Ultrasoft (Vanderbilt) Pseudopotentials<br><br> Current dimensions of program pwscf are:<br> ntypx =10 npk =40000 lmax = 3<br> nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8<br>
ASIER: minus_q: T<br><br><br> bravais-lattice index = 2<br> lattice parameter (a_0) = 10.2000 a.u.<br> unit-cell volume = 265.3020 (a.u.)^3<br> number of atoms/cell = 2<br>
number of atomic types = 1<br> kinetic-energy cutoff = 12.0000 Ry<br> charge density cutoff = 48.0000 Ry<br> convergence threshold = 1.0E-06<br> beta = 0.7000<br>
number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA PZ NOGX NOGC (1100)<br> iswitch = 0<br><br> celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000<br>
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of a_0)<br> a(1) = ( -0.500000 0.000000 0.500000 ) <br> a(2) = ( 0.000000 0.500000 0.500000 ) <br>
a(3) = ( -0.500000 0.500000 0.000000 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/a_0)<br> b(1) = ( -1.000000 -1.000000 1.000000 ) <br> b(2) = ( 1.000000 1.000000 1.000000 ) <br>
b(3) = ( -1.000000 1.000000 -1.000000 ) <br><br><br> PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0<br> (in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)<br><br> atomic species valence mass pseudopotential<br>
Si 4.00 28.08600 Si( 1.00)<br><br> 48 Sym.Ops. (with inversion)<br><br><br> Cartesian axes<br><br> site n. atom positions (a_0 units)<br> 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )<br>
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )<br><br> number of k points= 2<br> cart. coord. in units 2pi/a_0<br> k( 1) = ( 0.2500000 0.2500000 0.7500000 ), wk = 1.5000000<br>
k( 2) = ( 0.2500000 0.2500000 0.2500000 ), wk = 0.5000000<br><br> G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)<br> nbndx = 16 nbnd = 4 natomwfc = 8 npwx = 186<br>
nelec = 8.00 nkb = 8 ngl = 43<br><br> Initial potential from superposition of free atoms<br><br> starting charge 7.99901, renormalised to 8.00000<br> T F<br><br>Best regards<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">
<a name="139d36c4b3107616_calculation" style="font-family:arial,helvetica,sans-serif;font-size:medium;background-color:rgb(255,235,198)"><table style="border:2px solid rgb(181,181,0);margin-bottom:10px;table-layout:auto;background-color:rgb(255,255,255)" width="100%">
<tbody><tr><th style="background-color:rgb(255,255,153);padding:2px 2px 2px 10px;background-repeat:initial initial" align="left" valign="top" width="20%">calculation</th><td style="text-align:left;vertical-align:top;background-color:rgb(255,255,195);padding:2px 2px 2px 5px;background-repeat:initial initial">
CHARACTER</td></tr><tr><td style="text-align:right;vertical-align:top;background-color:rgb(255,255,195);padding:2px 10px;background-repeat:initial initial"><i>Default:</i></td><td style="text-align:left;vertical-align:top;background-color:rgb(255,243,217);padding:2px 2px 2px 5px;background-repeat:initial initial">
'scf'</td></tr><tr><td colspan="2" align="left" valign="top"><blockquote><pre>a string describing the task to be performed:
'scf',
'nscf',
'bands',
'relax',
'md',
'vc-relax',
'vc-md'
(vc = variable-cell).</pre></blockquote></td></tr></tbody></table></a><div class="HOEnZb"><div class="h5"><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><div><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. <a href="tel:%2B49%20030%2020937904" value="+493020937904" target="_blank">+49 030 20937904</a><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>
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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>