Dear Siesta user,
When I put a Ti adatom on benzene (C6H6)--the initial vertical distance
between Ti adatom and the C atom was 2.1Ang, after lattice relaxation,
the distance was 2.05 Ang. However, when I changed the initial distance
between them to 1.98 Ang, finally I got 1.92 Ang (The only
Dear Siesta users,
I read in the Siesta 2.0 manual that their is a version of 'vibra'
that takes into account the TO-LO splitting of phonons developed by
Tom Archer at Trinity College in Dubline. I mailed Tom a while ago
but have not yet received a reply. Does anyone know if Tom is still
active
Dear users,
I am trying to use the pdos.f90 code, within
Util/pdosxml. But noticed that it is not working
for spinpolarized PDOS files. I don't know if
there is any line I have to change in
m_orbital_chooser.f90.
Thanks for your attention.
Roberto Hiroki Miwa
Brazil.
By the way, could you tell me how can I get the reasonable basis sets?
Thanks.
Wang Qinjing
- Original Message -
From: lan haiping
To: SIESTA-L@listserv.uam.es
Sent: Wednesday, July 19, 2006 1:29 PM
Subject: Re: [SIESTA-L] Problem encounted when using basis type split
o,
Thank you for your help.
I have the basis. I am just confused why there are errors when the default
flags are used.
- Original Message -
From: lan haiping
To: SIESTA-L@listserv.uam.es
Sent: Wednesday, July 19, 2006 1:29 PM
Subject: Re: [SIESTA-L] Problem encounted when using
On Tue, 18 Jul 2006, bipul rakshit wrote:
| hello siesta user,
|
| i am facing a problem in using Vibra for PtN calculations.
| i got frequencies at gamma point 0.0032 0.0488 0.0540 526.0463 526.0609
526.0764
|
| it is correct?
Three acoustic frequencies are close enough
hello siesta user,
i am facing a problem in using Vibra for PtN calculations.
i got frequencies at gamma point 0.0032 0.0488 0.0540 526.0463 526.0609
526.0764
it is correct?
but when i construct a supercell = 1 in all the three direction. and when i
run the siesta
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