<div dir="ltr">Really Giannozi is correct.<br><div><br></div><div>Álvaro</div><div><br></div><div><div style="font-size:12.8px"><span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">Departament of Physics</span></div><div style="font-size:12.8px"><span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">State University of Feira de Santana - Bahia - Brazil </span></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-11-05 18:10 GMT-03:00 Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">This doesn't make sense either. Here is what I got in a few minutes on a 2007 vintage PC with your input<br></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On Thu, Nov 5, 2015 at 9:38 PM, Mofrad, Amir Mehdi (MU-Student) <span dir="ltr"><<a href="mailto:amzf5@mail.missouri.edu" target="_blank">amzf5@mail.missouri.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Thank Alvaro, I did as you told and it's running now. Do you happen to know about parallelization?
<br>
</p><span>
<p><br>
</p>
<div>
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Amir M. Mofrad<span> <br>
</span></p>
<p>University of Missouri<br>
</p>
</div>
</div>
<br>
<br>
</span><div style="color:rgb(0,0,0)">
<hr style="display:inline-block;width:98%">
<div dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>> on behalf of Alvaro Santos Alves <<a href="mailto:asa@uefs.br" target="_blank">asa@uefs.br</a>><br>
<b>Sent:</b> Thursday, November 5, 2015 2:35 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] Geometry_Optimization</font>
<div> </div>
</div><div><div>
<div>
<div dir="ltr">Hi, Amir. <span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px"> Change calculation='relax' by </span><span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px"> calculation='vc-relax'</span>
<div><span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px"><br>
</span></div>
<div><span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px"><br>
</span></div>
<div><span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">Álvaro</span></div>
<div><span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px"><br>
</span></div>
<div><span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">Departament of Physics</span></div>
<div><span style="color:rgb(0,111,201);font-family:Calibri,Arial,Helvetica,sans-serif;font-size:16px">State University od Feira de Santana - Bahia - Brazil </span></div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2015-11-05 15:24 GMT-03:00 Mofrad, Amir Mehdi (MU-Student)
<span dir="ltr"><<a href="mailto:amzf5@mail.missouri.edu" target="_blank">amzf5@mail.missouri.edu</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear all, <br>
</p>
<p> <br>
</p>
<p>I am trying to get a geometry optimization done on sodalite, however, when I run it, it seems that it is idle and nothing is happening. I also used the prompt "
<b>mpirun -np 4 pw.x -inp <a href="http://SOD.geo.in" target="_blank">SOD.geo.in</a> SOD.geo.out
</b>" to speed it up and again it seems as if it's being idle. <br>
</p>
<p><span> <br>
</span></p>
<p><span> By doing this optimization I'm also trying to find the optimal value of k-points, ecutwfc and etc.I don't know if my input file is correct or not. Any help would be appreciated.
<br>
</span></p>
<p><span> </span><br>
</p>
<p> Here is my input file:</p>
<p><br>
</p>
<p><font color="#006fc9">&control<br>
calculation='relax'<br>
restart_mode='from_scratch'<br>
prefix='sod'<br>
tstress=.false.<br>
tprnfor=.true.<br>
pseudo_dir='/global/espresso/pseudo/'<br>
outdir='./scratch/'<br>
verbosity='high'<br>
etot_conv_thr=1e-7<br>
forc_conv_thr=1e-6<br>
nstep=5000<br>
wf_collect=.true.<br>
max_seconds=84000<br>
/<br>
&system<br>
ibrav=0<br>
nat=36<br>
ntyp=2<br>
ecutwfc=50<br>
/<br>
&electrons<br>
diagonalization='david'<br>
mixing_mode='plain'<br>
mixing_beta=0.7<br>
conv_thr=3e-10<br>
electron_maxstep=999<br>
/<br>
&ions<br>
trust_radius_ini=0.010<br>
ion_dynamics='bfgs'<br>
/<br>
&cell<br>
cell_dynamics='bfgs'<br>
wmass=0.0001<br>
press=0<br>
cell_factor=1.2<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pbe-n-nc.UPF<br>
O 15.9994 O.pbe-nc.UPF<br>
<br>
ATOMIC_POSITIONS bohr<br>
O 4.223852 10.209245 16.553687<br>
O 12.694549 1.738548 8.082990<br>
O 16.194639 10.209245 16.553687<br>
O 7.723942 1.738548 8.082990<br>
O 16.194639 10.209245 4.582900<br>
O 7.723942 1.738548 13.053597<br>
O 4.223852 10.209245 4.582900<br>
</font></p>
<p><font color="#006fc9"> O 12.694549 1.738548 13.053597<br>
O 16.194639 4.223852 10.568293<br>
O 7.723942 12.694549 19.038991<br>
O 16.194639 16.194639 10.568293<br>
O 7.723942 7.723942 2.097596<br>
O 4.223852 16.194639 10.568293<br>
O 12.694549 7.723942 2.097596<br>
O 4.223852 4.223852 10.568293<br>
O 12.694549 12.694549 2.097596<br>
O 10.209245 16.194639 4.582900<br>
O 1.738548 7.723942 13.053597<br>
O 10.209245 16.194639 16.553687<br>
O 1.738548 7.723942 8.082990<br>
O 10.209245 4.223852 16.553687<br>
O 1.738548 12.694549 8.082990<br>
O 10.209245 4.223852 4.582900<br>
O 1.738548 12.694549 13.053597<br>
Si 5.973897 10.209245 19.038991<br>
Si 14.444594 1.738548 10.568293<br>
Si 14.444594 10.209245 2.097596<br>
Si 5.973897 1.738548 10.568293<br>
Si 1.738548 5.973897 10.568293<br>
Si 10.209245 14.444594 19.038991<br>
Si 1.738548 14.444594 10.568293<br>
Si 10.209245 5.973897 2.097596<br>
Si 10.209245 1.738548 6.332945<br>
Si 1.738548 10.209245 14.803642<br>
Si 10.209245 1.738548 14.803642<br>
Si 1.738548 10.209245 6.332945<br>
<br>
K_POINTS automatic<br>
2 2 2 0 0 0<br>
<br>
CELL_PARAMETERS angstrom<br>
8.848 0 0<br>
0 8.848 0<br>
0 0 8.848</font><br>
<br>
</p>
<p>Thank you,
<br>
</p>
<p></p>
<br>
<p></p>
<p><br>
</p>
<div>
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Amir M. Mofrad<span> <br>
</span></p>
<p>University of Missouri<br>
</p>
</div>
</div>
</div>
</div>
<br>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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