Re: [Pw_forum] LO-TO splitting in complete phonon dispersion using PWSCF

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...

Re: [Pw_forum] Questions about vc-relax

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

Re: [Pw_forum] Bonding nature Na-C

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

[Pw_forum] adding a force term by hand

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

Re: [Pw_forum] vdW-DF non-local correlation energy output?

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.

Re: [Pw_forum] Bonding nature Na-C

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

[Pw_forum] Questions about vc-relax

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 =

[Pw_forum] Bonding nature Na-C

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 ___ Pw_forum

[Pw_forum] Help with QE compilation

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 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