--
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110528/ae0ef0d3/attachment.htm
__
> Pw_forum mailing list
> Pw_forum at pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> ___
> 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/20110528/da419bf8/attachment.htm
reseon i donot know
> please help me
>
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110528/54fd37f5/attachment-0001.htm
On 05/28/2011 02:44 AM, mohnish pandey wrote:
> Dear Hongsheng,
> All the four bonds in ZnO wurtzite are equivalent.
But the four bonds have different bond lengths: the bond length parallel
to c axis is different from that of the other two bonds. Why can you
say are equivalent?
> So to calcula
Hello, dear pwscf users:
I have a question about the convergence of eigenvalues.
In section 11.1.0.24 of the user guide, it is mentioned that a warning of N
eigenvectors not converged may signal serious trouble if it's presented in the
last steps of self-consistency.
(http://www.quantum-espres
--
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110528/a0b31bdf/attachment.htm
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/20110528/947b2660/attachment.htm
was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110528/d72e13ef/attachment.htm
Hi Leonardo,
It is HSE06.
I'm not sure where you got the value 0.15 bohr^-1 for HSE06. You can
see in Krukau et al., JCP 125, 224106 (2006), that they say to use
0.11 bohr^-1 (or 0.15/sqrt(2)). (Also compare, in VASP they use 0.2
Angstrom^-1.) The same value is used for both PBE and HF part
=
>
>
--
==
Seyed Mojtaba Rezaei Sani
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology
84156-83111 Isfahan, Iran
Tel Lab: +98 311 391 3731
s.rezaeisani at ph.iut.ac.ir
Hi all,
Does the binding energy and cohesive energy mean the same thing or not?
From here: http://www.physicsforums.com/showthread.php?t=300117
I find the following explains:
Binding energy - the energy gained from chemical binding, usually
measured against the element in its 'pure' form, e.g
-
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110528/083cd09e/attachment.htm
t was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110528/c0d13d0f/attachment.htm
TML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110528/a882f756/attachment.htm
On May 27, 2011, at 20:48 , Antonio wrote:
> Somebody knows how to calculate the electro-optical coefficients (i.e.
> beta) by the phonon code for the Raman calculation within PWSCF?
elop=.true. (see example15)
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via dell
edin.com/e/-iqpnjm-go80cfhj-2s/ask/inv-23/
--
(c) 2011, LinkedIn Corporation
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20110528/63e41fd7/attachment.htm
Hi,
I would like to know exactly which "version" of HSE is implemented on
Quantum-ESPRESSO.
In the original HSE work a value for the screening parameter w is used, but on
an errata another value is given.
In recent publications they are usually called HSE03 (which uses
w_{HF}=0.15/sqrt(2) and
17 matches
Mail list logo