[Pw_forum] Tetrahedra occupations not provided for DOS.

Dear QE experts, I have extracted DOS of a 50 atom graphene system. While performing SCF I have considered occupations=smearing, smearing=mv, degauss=0.005. However, while performing "NSCF", I forgot to change the occupations to Tetrahedra and left the occupations option same as in SCF

[Pw_forum] Method to interpolate q-mesh in calculation of electron-phonon interaction.

Dear all, I would like to ask a question regarding the method to interpolate q-mesh as described in arXiv:cond-mat/0504077 as implemented in Quantum espresso. To obtain an accurate result we should study the convergence of \lambda as a function of k-mesh and q-mesh. In that paper, the phonon

Re: [Pw_forum] Looking for some guidance with failing tests

Paolo, pw_b3lyp b3lyp-O pw_dft dft8 pw_noncolin noncolin noncolin-constrain_atomic noncolin-constrain_total pw_relax relax-bfgs_ndim3 pw_pawatom paw-vcbfgs pw_vdw vdw-d vdw1 vdw2 vdw5 vdw6 pw_xdm xdm Above is a list of tests which look like convergence problems. I grabbed b3lyp-O.in and ran this

[Pw_forum] decomposition of dispersive forces by atoms

Dear all! Is it possible to separate forces on an atom-to-atom basis (A-B, A-C, B-C, in a compound with atomic species A,B,C, for example)? Grimme-D2 seems to describe a H-bonding phenomena quite well (judging from the orientation of H---Br) but being able to actually read the force (from

[Pw_forum] how to calculation absorpation light in the quantum espresso

Hello I want to calculate absorpation light for perovskite. so how do not apsorpation calculated in the quantum espresso package .if using tddft pakage or other package and how calculation. ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] Fwd: how to calculation absorpation light in the quantum espresso

-- Forwarded message -- From: "ali mehdizadeh" Date: May 23, 2017 3:21 PM Subject: [Pw_forum] how to calculation absorpation light in the quantum espresso To: Cc: Hello I want to calculate absorpation light for

Re: [Pw_forum] (no subject)

Thanks در تاریخ 22 مهٔ 2017 19:58، "shivam kansara" نوشت: Dear Nasim Ha Pl refer http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html On Mon, May 22, 2017 at 7:47 PM, Nasim Ha wrote: > Dear all, > I want to calculate charge density of

Re: [Pw_forum] bader population and pp.x nfile tool arge

Hi Aldo, The critic2 program can help you with this by calculating a core contribution using its internal density tables: https://github.com/aoterodelaroza/critic2 If in your system you have, say, C, H, O, and N, and the pseudos represent the usual number of electrons, you can do: crystal

[Pw_forum] bader population and pp.x nfile tool arge

Dear QE users, I am trying to work out the Bader analysis on my system (molecules adsorbed on a metal surface) with the complication that I used US pseudos and I would not like to re-run it with PAW ones. So I tried the easiest option, i.e. with the charge density as-is but the result was not

Re: [Pw_forum] query

Leave a space between ATOMIC_POSITIONS and {crystal} P. On Tue, May 23, 2017 at 7:30 AM, wrote: > Hi, > I am trying to run bandstructure calculation for phosphorene sheet using > Quantum Espresso, > > > Phosphorene has orthorhomic lattice space group =4 So as per QE

[Pw_forum] Can we simulate shearing effect using ab initio MD in Quantum Espresso

Dear QE Users & Developers, I am a master student and I am trying to investigate the reaction of molecule with an interface under high pressure and shearing effect. I know that Quantum Espresso can do ab initio molecular dynamic and it seems fit my needs. However, it lack of methods to simulate