Hi Rahul,
If you have xyz, the first column is the atom symbol, so, using a
spreadsheet program, you can interchange it and add it to the far right (or
you can use Notepad++ that is able to copy/cut/paste columns).
Also, the last column in SIESTA input is the number of the atom as in the
species
Hi Rahul,
gdis can read pdb and write fdf. If you have an Ubuntu-based Linux, you
can just install it from the usual repositories. xyz does not contain
information about size and shape of the cell, but is otherwise an easier
starting point to do it manually (any editor with a "replace all"
fu
Dear Siesta users, I want to do a calculation for armchair boron nitride.
First, I calculated the band structure for a H-terminated 16-atom supercell
and everything goes well but after repeating it in the Z-direction the band
structure is completely different. Below is my input data.
Any help will
You could use sisl (https://github.com/zerothi/sisl) which can convert
several file formats to other file formats.
It your case you could run:
sgeom input.xyz output.fdf
Which does what you need.
On Sat, 7 Sep 2019, 22:01 RAHUL SURESH, wrote:
> Hi Herbert
>
> I need the input in fdf format.
>
I'm trying to run calculations with pseudo-hydrogen for surface passivation.
I've generated a pseudo-hydrogen pseudopotential with 0.33 valence from H
pseudopotential using the fractional utility as:
fractional H 0.33
Then I've added the fractional label and synthetic block as generated by
the fr
