[Pw_forum] PlorPhon Utility

Dear all, I am trying to plot the phonon dispersion using the PlotPhon utility. I was reading the information however i am getting confused of what to do first. I have got the fc file. i understand that by using plotPhon, the matdyn.in and out files will be produced and then the GNU format of t

Re: [Pw_forum] Phonon simulation of Titanium

Dear Cameron, I have a lot of experience with Titanium. I noticed a couple of mistakes in your input file. 1) You need to use smearing for metals (see this http://caribeictp.uis.edu.co/lectures/R.Gebauer/Gebauer_Course2_KpointsMetals.pdf ) 2) You are using an ultrasoft pseudopotential, so you als

[Pw_forum] Phonon simulation of Titanium

Hello all, I am trying to simulate phonons in titanium with espresso-5.1. My results so far seem to show the presence of soft phonons (negative frequencies) an indicator of material instability and possibly the initiation of phase transitions (EPL, 95 (2011) 18002) as well as some other irregulari

Re: [Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped

Dear Prof. Paolo, Thanks for the advice. I am rerunning scf with pw.x on CPU now and I have already set mixing mode as "local-TF". I also keep nbnd to default and I suppose by default nbnd is (number of electrons/2)*1.2 for the doped graphene supercell (with smearing as a metal). I will report

[Pw_forum] relax and vc-relax

Dear users and developers, I have questions that might have been already posted but I could not find. I am working on calculating the electronic transport properties for systems that have graphene. My first question is do I need to do both relax and vc-relax or relax should be sufficient? If I rela

Re: [Pw_forum] Quantum Espresso and Zeolite

As far as i know most of zeolites have big cell, so it is better use faster codes like SIESTA, or dftb++, any tight-binding code will suit as well. 2016-07-18 19:40 GMT+04:00 Mofrad, Amir Mehdi (MU-Student) < am...@mail.missouri.edu>: > Dear all, > > > I was wondering if anyone has ever done simu

Re: [Pw_forum] VC-RELAX not converged

Hello Amir, You can try the following: Use more denser k-points Grater value for nstep and electron_maxstep Also you can use lesser value for mixing_beta El 18/07/16 a las 11:40, Mofrad, Amir Mehdi (MU-Student) escribió: > > Dear all, > > > I want to do a cell optimization but I keep getti

[Pw_forum] Quantum Espresso and Zeolite

Dear all, I was wondering if anyone has ever done simulations on zeolites using Quantum Espresso so I can get help from them. Best, Amir M. Mofrad Graduate Research Assistant Chemical Engineering Department University of Missouri ___ Pw_forum ma

[Pw_forum] VC-RELAX not converged

Dear all, I want to do a cell optimization but I keep getting the same error: task # 2 from ggen : error # 4 g-vectors missing ! Here is my input file in case you might need to take a look at: &CONTROL calculation = 'vc-relax' , resta

Re: [Pw_forum] (no subject)

On Monday, July 18, 2016 3:15:48 PM CEST hamed asadi wrote: > /home/hamed/Desktop/project28/out/pwscf.save/K1 If you issue in a terminal the command mkdir -p /home/hamed/Desktop/project28/out/pwscf.save/K1 what happens? kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universi

[Pw_forum] Questions about PP generation

Dear all, I'm trying to generate a new pseudopotential for Pt atom which is based on optB88 xc functional and after reding the notes and the slides i have several questions: 1) atomic.x does not seem to support the generation of a PP including vdw-df1 correction (error message: "non-local xc not i

[Pw_forum] (no subject)

Greetings to all ; i run my bands as ban.in input file to plot band structure but i faced following error every time: c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not