[Pw_forum] Data arrangement in cube file generated by QE

[reza vatan]

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