I can't find the answer to my question in the manual,so I put my question
on the forum.I never wanted to make troubles.I think maybe someone has ever
been confused by this kind of problem,and if they have solved it,could
please to share the method with me.I 'm so appreciate it.It's much better to
Dear Robin,
It takes some trial and error to generate a good pseudopotential. the
more complex your atom is, harder it may get. So why dont you try
starting with something simple? It is really not easy to guess the
best rcut values without carefully examining the atom.
If I may, i would sug
On Sep 7, 2011, at 4:45 , Robin H wrote:
> I 'm not good at PP generation
nobody is. Did you read atomic_doc/pseudo-gen.tex?
it is incomplete but better than nothing
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0
thank you for your tips,I'm so careless to make such a stupid mistake.After
trying for many times I 'm encountered the only problem is how to choose a
perfect rc.When I set rc=1.9,in the pseudo_run there is a warning like this:
WARNING! Expected number of nodes: 1= 3- 1- 1, number of nodes
Of course, since the element Xe already has 5s2 and 5p2~ you can change
parameter "config" like: '[Xe] 5d1 6s1.5 6p0.5'
--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea
At 2011-09-04 20:37:09,"Robin H" wrote:
Hello everyone, I used revisedPBE to generate PWscf PP of La atom.But for the
first t
Hello everyone, I used revisedPBE to generate PWscf PP of La atom.But for
the first time I met a mistake like this
Program LD1 v.4.3.1starts on 4Sep2011 at 19:53:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
