Dear Reza [affiliation?],
If you have not found it yet, please see for example the official
documentation at Gaussian.com, or http://paulbourke.net/dataformats/cube/
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.
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 28 Apr 2016, reza vatan wrote:
Dear all,
I'm using Quantum Espresso to generate electrostatic potential map in a cube
file format, but I'm not sure how the grid data
is arranged in the generated cube file. Could any one please help me to
understand these data arrangement?
Following is the typical format of the cube file generated by QE.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
. . .
. . .
. . .
0.64081E+00 0.61382E+00 0.47140E+00 0.26001E+00 -0.21555E-02 -0.28997E+00
-0.38866E+00 -0.24394E+00 0.57880E-02 0.22743E+00 0.40169E+00 0.53083E+00
0.60580E+00 0.65390E+00 0.69301E+00 0.69229E+00 0.65015E+00 0.54336E+00
0.34993E+00 0.50902E-01 -0.44137E+00 -0.96727E+00 -0.11918E+01 -0.92172E+00
-0.37681E+00 0.13135E+00 0.38158E+00 0.55621E+00 0.55922E+00 0.46486E+00
0.34838E+00 0.27159E+00 0.27171E+00 0.34192E+00 0.43531E+00 0.53276E+00
0.59288E+00 0.61644E+00 0.61473E+00 0.60359E+00 0.60592E+00 0.60949E+00
0.62433E+00 0.64255E+00 0.64860E+00
0.70080E+00 0.67077E+00 0.61035E+00 0.47476E+00 0.34814E+00 0.22304E+00
0.17583E+00 0.15350E+00 0.20507E+00 0.30341E+00 0.40159E+00 0.49777E+00
0.59071E+00 0.63163E+00 0.66700E+00 0.67871E+00 0.62231E+00 0.50685E+00
0.26470E+00 -0.17819E+00 -0.94059E+00 -0.18196E+01 -0.22336E+01 -0.17183E+01
-0.82710E+00 -0.81849E-01 0.30226E+00 0.50429E+00 0.46462E+00 0.30476E+00
0.11341E+00 -0.50208E-01 -0.57036E-01 0.88787E-01 0.29274E+00 0.45146E+00
0.57254E+00 0.60594E+00 0.64278E+00 0.65667E+00 0.67023E+00 0.68294E+00
0.67795E+00 0.68056E+00 0.70079E+00
0.73881E+00 0.69610E+00 0.67892E+00 0.60824E+00 0.53767E+00 0.43530E+00
0.32806E+00 0.23262E+00 0.21444E+00 0.22629E+00 0.29974E+00 0.41133E+00
0.53259E+00 0.60957E+00 0.65101E+00 0.66303E+00 0.60060E+00 0.48269E+00
0.23573E+00 -0.23816E+00 -0.10918E+01 -0.21159E+01 -0.26154E+01 -0.19800E+01
-0.95826E+00 -0.17024E+00 0.28844E+00 0.45849E+00 0.36552E+00 0.13739E+00
-0.20048E+00 -0.49471E+00 -0.50082E+00 -0.23353E+00 0.12178E+00 0.36455E+00
0.56008E+00 0.62601E+00 0.67359E+00 0.70136E+00 0.69873E+00 0.71362E+00
0.71695E+00 0.72155E+00 0.73383E+00
. . .
. . .
. . .
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Thanks in advances,
Reza
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