[Pw_forum] Data arrangement in cube file generated by QE

[Ari P Seitsonen]

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 / Ari.P.Seitsonen at iki.fi / 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
> 
>