I am trying to do visualizations of the charge density for
non-spin-polarized silicon nanowire. After relaxation, I try to run
grid2cube with the following syntax (my input file for g2c is SiNW.g2c and
for simplicity's sake, my system label will be referred to as S_L):
./grid2cube.out SiNW.g2c
Dear users,
I've uploaded the new version of the database. Now each pseudo
has it's own web page with info about the matching radii, occupations,
plots of the pseudos, and, if present the core charge density with its
corresponding
radius.
As always any comments/suggestions are really
Dear Eduardo (and José),
I don't think I can imagine some way in which incomplete scf convergence
could cause the deviation, since the DM is supposed to be normalized at each
step, correct me if I'm wrong... The electronic temperature might be able to
cause such thing, but I'm definitely getting
Dear Sonia,
You have 5 atomic orbital in your Basis therefore you will get 5 bands. You
should change the basis to get more bands.
Regards,
Reza
- Original Message
From: Sonia Mehra [EMAIL PROTECTED]
To: SIESTA-L@listserv.uam.es
Sent: Thursday, April 3, 2008 3:37:25 AM
Subject:
To Eduardo:
I have tried to get the Si ' s pseudo but it's said
*ATENCIÓN*: *La página solicitada no se ha encontrado o el vínculo seguido
es erróneo. Por favor, disculpe la molestia.*
*WARNING*: *The requested object does not exist on this server. The link
you followed is either
5 matches
Mail list logo