Re: [Pw_forum] carrier lifetime, diffusion length, mobility (HASSAN AHMOUM)

Dear Eduardo Menendez, Thank you very much, so far, I follow your recommendation and I will feedback with my finding, Best wishes, From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of Eduardo Menendez [earie...@gmail.com] Sent: Thursday,

[Pw_forum] carrier lifetime, diffusion length, mobility

Dear Experts, Is it possible to calculate carrier lifetime, diffusion length, and mobility using QE? I f so, can any one give me a general idea Thank you in advance. Abdullah, Umm Al-Qura unsiversity, Saudi Arabia This email and any files transmitted with it

[Pw_forum] virtual crystal approximation

Dear QE experts, Can we use virtual crystal approximation method with Quantum Espresso codes (pw.x)? If yes, How? Thank you in advance Dr. Abdullah Umm Al-Qura University Saudi Arabia This email and any files transmitted with it are confidential and

[Pw_forum] Hot can I calculate band structure using PBE0

Dear Expert, I want to calculate band structure using PBE0, I have run scf calculation with uniform k-point generation, then I have run pw.x with "calculation=bands" , but I got the following response *** Atomic positions and unit cell

Re: [Pw_forum] second call: A problem in calculating x phonons

Ramesh [ph14resch11...@iith.ac.in] Sent: Friday, September 30, 2016 7:31 AM To: PWSCF Forum Subject: Re: [Pw_forum] second call: A problem in calculating x phonons Hi, please do not calculate nscf and after scf calculation do ph.x On Fri, Sep 30, 2016 at 6:39 AM, Abdullah N. Albarakati <anba

[Pw_forum] second call: A problem in calculating x phonons

Dear experts, I want to calculate x photons as described below: first run scf calculation, then a nscf calculation, then a ph.x run for a while and then stopped. the output is below: %% Error in routine

[Pw_forum] problem with ph.x in calculating x-point phonon

Dear Experts, I hope all of you have a wonderful time, I used ph.x code to calculate photon of cubic phase (contain 40 atoms)at x-point. After running for a while, the code stopped and I got this message, ( the Fermi energy is 9.8719 ev Writing output data file ZovZu.save

Re: [Pw_forum] problem with bands.x

id=128 Paolo On Wed, Sep 21, 2016 at 8:26 PM, Abdullah N. Albarakati <anbarak...@uqu.edu.sa<mailto:anbarak...@uqu.edu.sa>> wrote: Dear experts, I want to calculate bans structure for a system having 80 atoms. I run a scf and bands calculations and then UI used bands.x . The output of

[Pw_forum] problem with bands.x

Dear experts, I want to calculate bans structure for a system having 80 atoms. I run a scf and bands calculations and then UI used bands.x . The output of bands.x is below " Program BANDS v.5.0.2 (svn rev. 9392) starts on 21Sep2016 at 21: 3:39 This program is part of the

[Pw_forum] FW: About using plotproj.x 2

O)_wfc#2(p)". Thank you in advance, Abdullah ________ From: Abdullah N. Albarakati Sent: Sunday, September 04, 2016 8:34 AM To: PWSCF Forum ‎[pw_forum@pwscf.org]‎ Cc: a_alb...@yahoo.com Subject: About using plotproj.x Dear QE experts, plotproj.x needs input files

Re: [Pw_forum] About using plotproj.x

Dear QE experts, Thank you very much for your consideration, Dear Sterfano Thank you very much, I did what you explain, but the code ask for other information. what is threshold? what is ncri? Best wishes, Abdullah From: pw_forum-boun...@pwscf.org

[Pw_forum] About using plotproj.x

Dear QE experts, plotproj.x needs input files and parameters which I do not know how to provide them. Below is what it ask for " This small program is used to select the band eigenvalues whose ! wavefunctions projected on atomic wavefunctions have projections larger ! than a given threshold.

[Pw_forum] no minima energy and Illegal instruction: 4

Dear all, I have run pw.x (QE v5.02) to find the lattice constant of the bulk Pb(Mg1/3Nb2/3)O3 at which Etot is minima. I started with lattice constant equal to 7.00 a.u and then I gradually increased the lattice constant up to 10.00 a.u without reaching to the minimal energy. For lattice