[Pw_forum] Data arrangement in cube file generated by QE

reza vatan rezavatan64 at gmail.com
Thu Apr 28 22:22:20 CEST 2016


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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