/pw_forum/attachments/20131128/4dd1b03e/attachment.html
Rabat - Morocco
Email:
* halimazaari at gmail.com *
-- next part --
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20131128/7b76f921/attachment.html
-- next part --
A non-text attachment was scrubbed...
Name: dos
<mailto:boujnah.mourad at gmail.com>
> _
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-- next part --
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20131128/44a8f17e/attachment.html
? ?H ? ? ?6.238875 ? ?-2.519196 ? ?-0.413345?
( )
Alex.
Thanks to all.
-- next part --
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20131128/25af3b94/attachment.html
Dear Alex
Have you tried to run the same geometry optimization with pw.x and/or with
different pseudopotentials (there is plenty of C,N,O,H PPs...)? Do they come
out with the same results? Or have you simply found a new, very smart water
splitting catalyst? :-)
> ibrav = 1,
> celldm(1) =
On Thu, 2013-11-28 at 10:22 +0900, Marco Fronzi wrote:
> I performed phonon calculations as shown in the QE examples.
> I would like to know if there is an immediate way to visualize the
> phonon DOS from the output files.
immediate maybe not, but once you have computed interatomic force
cons
Just in case: try with other pseudopotentials. I haven't
heard any complaints about HGH pseudopotentials, but I
cannot rule out problems in the conversion to UPF format.
have you tried simple systems first?
Paolo
On Thu, 2013-11-28 at 05:43 -0800, Alex wrote:
> Dear user QE.
>
>
> I'm using c
It looks like a problem with a symmetry having an
associated fractional translation. It would be
interesting to know whether this problem is still
present in the svn version, and if not, a smaller
test showing the same problem
P.
On Mon, 2013-11-25 at 23:05 +0800, Tao Sun wrote:
> Dear users,
>
>
nd bands that are obtained is not true!!!
for ex, i am obtain band gap 1.5 for nanosheet ZnO
What's wrong with my settings?
-- next part --
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20131128/dee2ee3a/attachment.html
INTS automatic
2 4 4 0 0 0
what wrong with my input???
anybody can correct it??
Best regard
Ganjar Kurniawan
Bandung Institute of Technology, Indonesia
-- next part --
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20131128/082135e6/attachment.html
10 matches
Mail list logo