Dear apsi, Thanks for your reply. It worked.
Best, Reza. ----------------------------------------------------------- Reza Vatan Electrical Engineering Department Arizona State University. On Sat, Apr 30, 2016 at 10:37 AM, Ari P Seitsonen <[email protected]> wrote: > > 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 >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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