Hi,
You can use the program 'grid2val' in the directory Util/Grid of the Siesta
distribution:
c Usage:
c
c grid2val gridfile (gridfile is, for example, a .RHO file)
c
c Points where the function is to be evaluated are read from
c standard input, in the following (free) format
c
c int1, int2, xf1, xf2, xf3,
c
c where int1 and int2 are two arbitrary integers (for example,
c the atom index and atomic species number, and xf1, xf2, xf3
c are *fractional* coordinates.
c This format is meant to be compatible with the .STRUCT files.
c
c The values of the function are written to standard output.
c Other information is written to standard error.
Best regards,
Alberto
----- El 13 de Junio de 2021, a las 19:54, Jyotirmoy Deb
deb.jyotirmo...@gmail.com escribió:
| I want to get the numerical value of electron density rho (x,y,z) along X, Y,
Z
| grid points in a human-readable file format. i.e in a text or dat file I want
| to save X, Y, Z vs rho (x,y,z). How to do it?
|
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| I am eagerly waiting for your response.
|
| Thanking you
|
| with regards
|
| Jyotirmoy
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| Jyotirmoy Deb
|
| DST-INSPIRE Senior Research Fellow
|
| Department of Physics
|
| Assam University, Silchar
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| Assam, India-788011
|
| Ph. No: +919435589869
|
| Email: [ mailto:deb.jyotirmo...@gmail.com | deb.jyotirmo...@gmail.com ]
|
| [ mailto:jyotirmoy....@aus.ac.in | jyotirmoy....@aus.ac.in ]
|
|
| --
| SIESTA is supported by the Spanish Research Agency (AEI) and by the European
| H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
