Dear all,
I am looking to know the possibility of asr rule for non zero q point
(along any other special point from GAMMA direction) Is it
possible???. If no, How can PWscf phonon dispersion plots contains LO-TO
splitting in whole phonon dispersion relation!
Help me in this doubt...
Dear Shaofeng
vc-relax calculations are VERY sensitive to unconverged wfcs and densities. The
corresponding ecutwfc and ecutrho variables are generally kept on the
low side in the examples, because fast execution is more important than
accuracy in this case. So be sure that your results are
Thank you for your quick response. I have performed lowdin charge analysis.
Could you please explain elaborately how can I get information about
bonding nature (covalent or metallic) from charge calculation?
Sincerely
Barnali Bhattacharya
Ph.D student
Assam University
On Tue, Nov 25, 2014 at
Dear Users and developers,
I want to do a full optimization adding (by hand) the following term eEZ*,
into the force subroutine. Here e is the electron charge, E is an external
electric field (only in one direction) and Z* is the effective charge
(already calculated). I checked the code but I did
the non-local vdW contribution is included in the xc term. it is not
printed separately.
stefano
On 11/24/2014 11:50 PM, Keith Ray wrote:
Is the non-local correlation energy contribution to the total energy
displayed in the output when running vdW-DF calculations? I am using
version 5.1.
Hi,
you may perform the charge calculation and look insight.
thanks
sanjeev
On Tue, Nov 25, 2014 at 5:17 AM, Barnali Bhattacharya <
barnalidgbh...@gmail.com> wrote:
> Dear QE user,
>
> I am doing some calculation with sodium absorbed graphene. I want to see
> whether the Na-C bond is more
Dear all,
I am new user of QE and trying to do some structure optimization of
minerals. When I was running examples of As structure (VCSexample) in PW
folder, I found the unit volume increased dramatically from 245 to
274.7a.u.^3 at 0 kbar like follow:
unit-cell volume =
Dear QE user,
I am doing some calculation with sodium absorbed graphene. I want to see
whether the Na-C bond is more metallic or more covalent. Using QE how can
I do it?
Could anybody please guide me?
Sincerely
Barnali Bhattacharya
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Pw_forum
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Hello Everyone,
I've compiled a parallel version of QE-5.0.2 on a quad-core workstation
along with other dependencies such as openmpi-1.8.1 and fft-3.3.4 but
when i run my calculations with it, I seem not to get the optimized
computing power and