<div dir="ltr"><div><div><div><div><div><div>Dear apsi,<br><br></div>Thanks for your reply. It worked.<br><br></div>Best,<br></div>Reza.<br><br>-----------------------------------------------------------<br></div>Reza Vatan<br></div>Electrical Engineering Department<br></div>Arizona State University.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Apr 30, 2016 at 10:37 AM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Reza [affiliation?],<br>
<br>
If you have not found it yet, please see for example the official documentation at Gaussian.com, or <a href="http://paulbourke.net/dataformats/cube/" rel="noreferrer" target="_blank">http://paulbourke.net/dataformats/cube/</a> seems to be very good. It is "funny" that the three loops over the grid are in the "wrong" order, or let us say that in the opposite order from that what one would usually expect.<br>
<br>
Greetings from Paris,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425" target="_blank">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a><div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Thu, 28 Apr 2016, reza vatan wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all,<br>
<br>
I'm using Quantum Espresso to generate electrostatic potential map in a cube file format, but I'm not sure how the grid data <br>
is arranged in the generated cube file. Could any one please help me to understand these data arrangement?<br>
<br>
Following is the typical format of the cube file generated by QE.<br>
<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
. . .<br>
. . .<br>
. . .<br>
0.64081E+00 0.61382E+00 0.47140E+00 0.26001E+00 -0.21555E-02 -0.28997E+00<br>
-0.38866E+00 -0.24394E+00 0.57880E-02 0.22743E+00 0.40169E+00 0.53083E+00<br>
0.60580E+00 0.65390E+00 0.69301E+00 0.69229E+00 0.65015E+00 0.54336E+00<br>
0.34993E+00 0.50902E-01 -0.44137E+00 -0.96727E+00 -0.11918E+01 -0.92172E+00<br>
-0.37681E+00 0.13135E+00 0.38158E+00 0.55621E+00 0.55922E+00 0.46486E+00<br>
0.34838E+00 0.27159E+00 0.27171E+00 0.34192E+00 0.43531E+00 0.53276E+00<br>
0.59288E+00 0.61644E+00 0.61473E+00 0.60359E+00 0.60592E+00 0.60949E+00<br>
0.62433E+00 0.64255E+00 0.64860E+00<br>
0.70080E+00 0.67077E+00 0.61035E+00 0.47476E+00 0.34814E+00 0.22304E+00<br>
0.17583E+00 0.15350E+00 0.20507E+00 0.30341E+00 0.40159E+00 0.49777E+00<br>
0.59071E+00 0.63163E+00 0.66700E+00 0.67871E+00 0.62231E+00 0.50685E+00<br>
0.26470E+00 -0.17819E+00 -0.94059E+00 -0.18196E+01 -0.22336E+01 -0.17183E+01<br>
-0.82710E+00 -0.81849E-01 0.30226E+00 0.50429E+00 0.46462E+00 0.30476E+00<br>
0.11341E+00 -0.50208E-01 -0.57036E-01 0.88787E-01 0.29274E+00 0.45146E+00<br>
0.57254E+00 0.60594E+00 0.64278E+00 0.65667E+00 0.67023E+00 0.68294E+00<br>
0.67795E+00 0.68056E+00 0.70079E+00<br>
0.73881E+00 0.69610E+00 0.67892E+00 0.60824E+00 0.53767E+00 0.43530E+00<br>
0.32806E+00 0.23262E+00 0.21444E+00 0.22629E+00 0.29974E+00 0.41133E+00<br>
0.53259E+00 0.60957E+00 0.65101E+00 0.66303E+00 0.60060E+00 0.48269E+00<br>
0.23573E+00 -0.23816E+00 -0.10918E+01 -0.21159E+01 -0.26154E+01 -0.19800E+01<br>
-0.95826E+00 -0.17024E+00 0.28844E+00 0.45849E+00 0.36552E+00 0.13739E+00<br>
-0.20048E+00 -0.49471E+00 -0.50082E+00 -0.23353E+00 0.12178E+00 0.36455E+00<br>
0.56008E+00 0.62601E+00 0.67359E+00 0.70136E+00 0.69873E+00 0.71362E+00<br>
0.71695E+00 0.72155E+00 0.73383E+00<br>
. . .<br>
. . .<br>
. . .<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
<br>
<br>
Thanks in advances,<br>
Reza<br>
<br>
</blockquote>
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