Just a small addition:
definition of basis cutoff radii is practically always done by hand (and
simplex actually does the same - it just tries more "random" values).
However, it should be noted that this is not an empirical adjustment,
since the parameters are selected variationally, i.e. the ra
Vasiliy, also this page will be of use for you to generate a pseudo
(instead of running ATOM in console env.):
http://www.tddft.org/programs/octopus/pseudo.php
Actually, you'll need to set proper core radii for each type of the
orbital. And you may use the values from ABINIT webpage. But as I
wro
> Well, I've browsed back through the list archives, I think, up to June
> or something, but perhaps the discussion you refer to has escaped from
> my attention.
See the e-mail from Yurko Natanzon (subject: Zr and Y pseudopotentials
needed), from Nov. 28th, and the following ones. No need to go to
Well, I've browsed back through the list archives, I think, up to June
or something, but perhaps the discussion you refer to has escaped from
my attention.
Of course, you can always take the pseudopotenital generation
parameters from some other source and generate them - but then, why
did they me
They can, but not with a direct copy from the abinit pseudos website. If
you manage to get the rc's from the output/input files at the abinit
website, it's just a matter of setting the rc's in the .inp files for the
ATOM program and generate your own. In the siesta webpage there is a link
saying th
Glad I could help!
I suppose that "changing the parameter by hand" refers to the part on
changing the rc of the unoccupied orbital if siesta complains. With
regards to that, not much that I can suggest you, unless you implement the
simplex method for optimization of siesta numerical orbitals descr
Dear Marcos:
Thanks very much for your help! I get it ! I want to test the TZP in
Si bulk. I had tried the SZ.DZ,and the DZP , I found that the DZP can got
better result. so I hope to do more experiments on it.
By the way, except changing the parameter by hand, are there other
methods
List users,
I'm trying to use Nose-Parinello-Rahman MD. The system is
spinel, with 56 atoms in its unit cell. I built the input
file basically according to the test case md_npr in the
Tests folder. Please refer to the snippet of input below.
The pressure was set to 5 GPa and temperature 0.0 K. s
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