Re: [QE-users] Dipole correction- plot

. Manjusha Chugh Postdoctoral Researcher Dynamics of Condensed Matter Department of Chemistry University of Paderborn, Paderborn, Germany On Mon, Jul 23, 2018 at 7:16 PM, Paolo Costa wrote: > > Dear all, > > I am a beginner user of QuantumEspresso. > I am trying to repeat the calcul

Re: [Pw_forum] PW input ibrav = 0

Hello Can you please provide more details, like which pseudopotentials you are using, and also the ATOMIC POSITIONS? Thank you Manjusha Postdoctoral Researcher Department of Chemistry University of Paderborn, Germany On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang

Re: [Pw_forum] Planner average charge density difference calculations

Dear Amrit Sarmah Can you elaborate your systems a bit more? It would be better if you can provide your input files for the complex and monomers. Thanks Regards Manjusha Chugh Research Scholar Chemistry, IIT Kanpur On Thu, Sep 21, 2017 at 12:25 PM, Amrit Sarmah <amritjorhat2...@gmail.

Re: [Pw_forum] Fwd: bands calculation in QE

Thank you Prof. Paolo Manjusha On Thu, Feb 4, 2016 at 12:04 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > On Thu, Feb 4, 2016 at 1:32 PM, Manjusha Chugh <chughmanju...@gmail.com> > wrote: > > I want to calculate the band structure of a semiconductor,

[Pw_forum] Fwd: bands calculation in QE

Dear QE users I have a couple of doubts. I want to calculate the band structure of a semiconductor, only in the vicinity of the Fermi Level. Basically, I want to reduce the value of the parameter 'nbnd'. I am interested to see the bands near the Fermi Energy, not the complete band structure. Is

[Pw_forum] Fwd: bands calculation in QE

Please suggest something for the following. --Manjusha Research Scholar IIT Kanpur, India Dear QE users I have a couple of doubts. I want to calculate the band structure of a semiconductor, only in the vicinity of the Fermi Level. Basically, I want to reduce the value of the parameter

[Pw_forum] bands calculation in QE

Dear QE users I have a couple of doubts. I want to calculate the band structure of a semiconductor, only in the vicinity of the Fermi Level. Basically, I want to reduce the value of the parameter 'nbnd'. I am interested to see the bands near the Fermi Energy, not the complete band structure. Is

Re: [Pw_forum] eamp in Dipole Correction

is needed (dipfield=.true.), because > in this case the amplitude of the correction is self consistently computed > from the charge density. eamp is needed only if you need to add and > external electric field. > > Giovanni > > > > > > > On 07 Sep 2015, at 12:46, Man

[Pw_forum] eamp in Dipole Correction

Dear all Can anyone guide me how to choose 'eamp' variable while applying a Dipole Correction for a slab in Quantum Espresso? Should this value be 'zero' for a Dipole Correction or it should be a very small value (like the default 0.001 a.u.)? Is there a way to check what should be this value?

[Pw_forum] Bader charges in bulk GaN

Hello I am calculating bader charges from a cube file for hexagonal GaN bulk system. The Ga and N layers in this compound are in the form of : ABA'B'ABA'B'. where the difference between A and A' layers is that they are slightly shifted laterally with respect to each other. Similarly, the B

Re: [Pw_forum] wf_collect and postprocessing

or is there any other way ? Thanks Manjusha PhD Student IIT Kanpur, India Manjusha On Tue, Jul 28, 2015 at 3:42 PM, Manjusha Chugh <chughmanju...@gmail.com> wrote: > Thanks for your reply Prof. Paolo > > I am using espresso-5.0.2 > > Manjusha > PhD Student > IIT Kanpur, India

Re: [Pw_forum] wf_collect and postprocessing

"distributed" and acts accordingly. Which code version are you using? > > Paolo > > On Tue, Jul 28, 2015 at 10:26 AM, Manjusha Chugh <chughmanju...@gmail.com> > wrote: > >> Dear all >> >> I am using the option wf_collect in my input file for scf calculatio

[Pw_forum] wf_collect and postprocessing

Dear all I am using the option wf_collect in my input file for scf calculation for a system having 240 atoms, in order to collect the wave functions from different processors to one place. I am doing this so that for any postprocessing, I can use less number of processors than I had used for scf

Re: [Pw_forum] About ZnO Slab

Dear Bipul Can you try passivating the bottom side of the slab using pseudohydrogens? You can read about this on many internet resources. Also I am sending the link of one article where the authors have used Gaussian broadening. http://journals.aps.org/prb/abstract/10.1103/PhysRevB.67.035403

[Pw_forum] zero activation energy in NEB calculations

Dear all I am doing NEB calculation to find the MEP between two states using version neb-5.0.2. First, I want to get the path trajectory using no-CI and after 10-15 iterations, if the path trajectory is stabilized, I will use CI. But after 2nd iteration in my no-CI calculation, I am getting zero