p = 1.5226, d =
> 0.,
> polarization = -0., s = -0., p = -0., d =
> 0.,
>
> --
> Sincerely Yours
> David G.
> JCU
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20101210/ea1f482a/attachment-0001.htm
ML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20101210/b24e5a88/attachment.htm
Dear Phillip,
ghost states are related to pseudopotentials. if you are _sure_ that
you have a ghost state, the safest thing would be changing the pseudo
for that particular atom. Please let us know if it is one of the pp's
from QE-database.
cheers,
emine kucukbenli, phd student, si
lfhuang wrote:
> it is understandable that ph.x requires more memory than pw.x.
> But how to estimate it to be qualitatively precise?
sum the size of large arrays. I do not know any other way. If the
code runs, a call to "memstat" returns the size of dynamically
allocated memory (on operating s
gmail.com, potieno at kabarak.ac.ke
God raises the meek from the ground and sits them with Kings.
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20101210/f6725057/attachment.htm
On Dec 9, 2010, at 19:00 , Elie Moujaes wrote:
> If my electric field is in the z-direction, does it mean that gdir
> = 3?
in most cases, yes. Crystal axis are reprinted in the output
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
via delle Scienze 208, 33100 Udine, Italy
Phon
Run interactively and look what happens. If nothing
happens, use option "-inp file" to read from file "file".
---
Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
/attachments/20101210/e5869952/attachment.htm
Dear Min Wu,
you need, at a minimum, to mix 4 bands for each silicon
atom, to get 4 sp3 hybrids for each silicon atom.
In the first case, you have two silicon atoms per unit cell;
in the second case, one.
nicola
On 12/9/10 11:16 PM, wumindt2 wrote:
> Dear al
