[QE-users] A question about SCF cycles and BFGS steps during relaxation calculation

I do a relaxation about titanium oxide clusters with 22 atoms using QE. I found the number of SCF cycles in the .out file is changed all the time, but the number of BFGS steps is changed far slower than the number of SCF cycles during the relaxation process, in fact, the number of SCF cycles is

[QE-users] Gamma_only case not implemented CRASH

Hi. I've got this crash during a band structure calculation for MoS2 and I didn't find any solution for it. In the crash file it says "from bandstask # gamma_only case not implemented". The crash was during the third round of calculations (bands.x). I would appreciate any help on the

[QE-users] problem with QE NEB calculations

Dear QE users and developers I have simulated a reaction of carbon monoxide oxidation on a metal oxide cluster. Based on relax calculations the total energy value decreases after each iteration until reaches the final value at the last iteration. However, most of oxidation reactions have energy

Re: [QE-users] Phonon - 6.3- problem

Sometimes a single process can crash and cause others to hang. Are you sure you have plenty of RAM available (ph.x requires more RAM than pw.x in my experience). Try running a smaller job on a single processor first. Also try avoiding hyperthreading (depending on if you have 30 physical cores or

[QE-users] Phonon - 6.3- problem

Dear All, I recently downloaded q-e-6.3 and installed it into my workstation consisting of 30 processors. While I ran phonon calculation for anatase unitcell, I observed an error. Computing dynamical matrix for q = ( 0.500 0.250 -0.1020743 ) for this

[QE-users] Constrained DFT (Hubbard alpha approach)

Dear all, Some time ago I read about the implementation of a constrained DFT approach here: http://theossrv1.epfl.ch/Main/OxidationStates I was naturally curious on how to simply test this and decided to use H-H dissociation as outlined in the text. However I am quite skeptical if my approach

Re: [QE-users] vc-relax

Dear Dr Baroni, Thank you very much for your insightful answer. Though, I am still confused about the k-points sampling. This is what I thought about the sampling. In a calculation concerning a single monolayer, we do not need to look at many k-points in the BZ as no atoms exist in that

Re: [QE-users] zincblende structure, SCF convergence

On 09/10/2018 11:52, Michal Krompiec wrote: Hello, I'm struggling with SCF convergence of something that should be a simple calculation: InP (zincblende structure taken from a CIF). I tried ultra-soft pseudopotentials, PAW, changing the k-point grid, increasing ecutwfc and ecutrho, decreasing

[QE-users] zincblende structure, SCF convergence

Hello, I'm struggling with SCF convergence of something that should be a simple calculation: InP (zincblende structure taken from a CIF). I tried ultra-soft pseudopotentials, PAW, changing the k-point grid, increasing ecutwfc and ecutrho, decreasing mixing_beta and every time the SCF energy is

[QE-users] Non-zero polarization in cubic KNbO3

Dear All, I want to calculate berry phase polarization in KNbO3(KNO). Ideally, for a perfect cubic KNO the polarization should be zero. However, I’m getting 0.4898671 C/m^2. I’ve no idea why am I getting this result. Can anyone help?? below are my scf.in, nscf.in and polarization part of

[QE-users] Shift current for bulk photovoltaic effect

Dear All, I want to learn to calculate shift current which is related to bulk photovoltaic effect in ABO3 oxides. Can any one help how should I start? what are the input files involve, steps, QE functions etc. is there any document in QE for this? Many thanks in advance! -- Regards, *Rajender

Re: [QE-users] [solved] Problem in using GGA+U for Sc :users Digest, Vol 135, Issue 8

Dear Dr. Giuseppe Mattioli, Thank you so much for your time. After correcting set_hubbard_n.f90 it is working fine now. Many thanks! Regards, Rajender Prasad Tiwari PhD scholar, JNU New Delhi India On Mon, Oct 8, 2018 at 3:31 PM wrote: > Send users mailing list submissions to >

Re: [QE-users] vc-relax

Dear Sabike I see that you are using the BLYP functional, and I suppose that this is what you want to use. But 50 Ry for a norm-conserving Martins-Troullier C pseudopotential is probably a poor cutoff that can affect convergence. Moreover, there is no need to specify ecutrho for NC

Re: [QE-users] vc-relax

Sorry, Chitta, but this does not make much sense. k-point sampling is intimately related to periodicity: no periodicity, No k-point sampling. The dependence of any quantity of a non periodic system on the number of k point simply shows that the size of the supercell may be too small. Using