[QE-users] SCF energy rise up from iteration 2

826578 Ry Thanks Rameswar Bhattacharjee Georgetown University ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offe

Re: [QE-users] SCF energy rise up from iteration 2

y about as long as the > energy eventually converges (monotonically from above) > > Paolo > > On 18/12/2022 19:23, Rameswar Bhattacharjee wrote: > > > > You don't often get email from rb1...@georgetown.edu. Learn why this is > > important <https://aka.ms

Re: [QE-users] SCF energy rise up from iteration 2

ts you can’t do any assumption on how > this property will change when you change k-points, it may sometime > increase or sometime decrease, I don’t think this is unusual. > > On 20 Dec 2022, at 17:37, Rameswar Bhattacharjee > wrote: > >  > *CAUTION:* This e-mail

[QE-users] Band structure calculation

"nks" value for each k-points coordinate. Any suggestion would be highly appreciated. I am attaching an image from a previous literature for a sample reference. Thank you in advance and Merry Christmas to all Rameswar Bhattacharjee Georgetown

Re: [QE-users] Band structure calculation

, I-80126, Napoli, Italy > e-mail: giovanni.cant...@spin.cnr.it > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: https://sites.google.com/view/giovanni-cantele/home > > > Il giorno dom 25 dic 2022 alle

[QE-users] using Hybrid functional in QE

appreciated. Thank you. Rameswar Bhattacharjee PostDoc Georgetown University ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their

Re: [QE-users] using Hybrid functional in QE

t; Simon > > Am Freitag, Januar 06, 2023 17:00 CET, schrieb Rameswar Bhattacharjee < > rb1...@georgetown.edu>: > > > Hi Everyone, > > I wonder if I can use hybrid functionals such as PBE0 or B3LYP in QE for > > ground state calculation. All the pseudopotentials I fo

Re: [QE-users] using Hybrid functional in QE

999 O.blyp-mt.UPF > N14.007 N.blyp-mt.UPF > C12.011 C.blyp-mt.UPF > H 1.008 H.blyp-vbc.UPF > ATOMIC_POSITIONS {angstrom} > ... > K_POINTS {gamma} > > NB: I always recommend the use of norm-conserving pseudopotentials (in > this case they are

[QE-users] Problem with PBE0 calculation

ss = 0.0 cell_dofree = 'x', / ATOMIC_SPECIES H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS {angstrom} K_POINTS automatic 12 1 1 0 0 0 CELL_PARAMETERS {angstrom} 6.933462797 0.00000 0.00000 0.0 20.

Re: [QE-users] Problem with PBE0 calculation

ETERS {angstrom} 6.933462797 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0 --- Thanks Rameswar Bhattacharjee Georgetown University On Wed, Jan 11, 2023 at 3:21 AM Giusep

Re: [QE-users] Problem with PBE0 calculation

wrote: > >>> > >>> AFAIK, nscf calculations are not compatible with EXX functionals. > >>> There are a few workarounds, like manually adding the band path as > >>> "fake" k-points with weight=0 to the regular grid obtained by the > >>> a

[QE-users] Regarding Elastic Property Calculation using "thermo_pw" with ibrave=0

constants', elastic_algorithm = 'energy_std', continue_zero_ibrav = .TRUE. / --- Thank you and will appreciate any suggestions. -- Rameswar Bhattacharjee Postdoctoral Scholar Department of Chemistry Georgetown Univers

[QE-users] SCF convergence Problem

hieve convergence without it. It seems that the system possesses a band gap that is extremely close to zero, which may be causing this problem. I would greatly appreciate any suggestions to help resolve this issue. Thank you. Rameswar -- Rameswar Bhattacharjee Department of Chemistry Georgetown Unive

[QE-users] SCF Calculation Issue with PBE0 Functional

s that can be tuned to achieve the convergence? Your expertise and advice would be of great help in overcoming this obstacle -- Rameswar Bhattacharjee Department of Chemistry Georgetown University Washington, DC 20057 ___ The Quantum ESPRESSO community

Re: [QE-users] SCF Calculation Issue with PBE0 Functional

Hi Kazume, thanks for the suggestion. I tried with an older version but gave the same error. However, I solved it by changing the "exxdiv_treatment" to 'vcut_spherical' and it converged. Rameswar On Mon, Jul 24, 2023 at 12:50 AM Kazume NISHIDATE wrote: > > D

[QE-users] Berry Phase summary of polarization and conductivity

, 0.0 ) -- Rameswar Bhattacharjee Postdoctoral Scholar Georgetown University Washington, DC 20057 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russia

[QE-users] Zak Phase (Z2 invariant) computation

-- Rameswar Bhattacharjee Georgetown University Washington, DC 20057 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the

Re: [QE-users] Zak Phase (Z2 invariant) computation

Hi Chiara, Thank you very much for your response and the suggestions. In the mean time I found a way to calculate berryphase in QE using "lberry=.true" along the specified direction. The outputs prints like below - SUMMARY OF PHASES

[QE-users] Parity check of wave function

Hi Everyone, I want to check the parity of wave function if it is +1 or -1. This information is needed to determine the topological nature of a system. Can anyone please let me know if this can be done in QE? Also if there are programs available for post processing for that, please suggest. Yo

[QE-users] Plotting wavefunction at k points other than zero

real part while retaining the sign information. I would greatly appreciate any suggestions you might have. Thank you! -- Rameswar Bhattacharjee Georgetown University Washington, DC 20057 ___ The Quantum ESPRESSO community stands by the Ukrainian people a

[QE-users] PBE0 convergence issue for SCF calculation

ing -- The geometry is fine and easily converges with PBE. Can anyone suggest a way to converge this calculation? Which keywords I can alter to smooth the convergence? Any advice on this will be highly appreciated. -- Rameswar Bhattacharjee Department of Chemis

[Pw_forum] Problem Regarding neb calculation

So can anybody help me to sort out the problem.I am also getting the same result for acetic acid dimer proton transfer also.All suggestion will be highly appreciated.Thank you. Best regards Rameswar Bhattacharjee Dept.of Spectroscopy IACS Kolkata, I

[Pw_forum] Regarding convergence in NEB calculation

suggest me what are the parameter to tune to reach the convergence.what is maximum value I can take for "path_thr". Any suggestion will be highly aprreciated.Thank you in advance. -- * Rameswar Bhattacharjee Junio

[Pw_forum] Regarding convergence in NEB calculation

suggest me what are the parameter to tune to reach the convergence.what is maximum value I can take for "path_thr". Any suggestion will be highly aprreciated.Thank you in advance. * Rameswar Bhattacharjee Junior Resea

[Pw_forum] (no subject)

-- *best wishesRameswar Bhattacharjee* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Regarding convergence in NEB calculation

suggest me what are the parameter to tune to reach the convergence.what is maximum value I can take for "path_thr". Any suggestion will be highly aprreciated.Thank you in advance. -- Rameswar Bhattacharjee Junior Research Fellow Dept. of Spectroscopy Indian Association for the Cult

[Pw_forum] (no subject)

-- *best wishesRameswar Bhattacharjee* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Regarding (Nudged Elastic Band) NEB calculation

Dear All, I have a query regarding NEB calculation. I am trying to do a NEB calculation for a particular transition state and getting a error like following -- -- -- iteration 1

[Pw_forum] Regrading nudged elastic band(NEB) model

Can anybody please suggest me what are the parameter to tune to avoid this particular error ? I tried many times but getting same error.Any suggestion will be highly appreciated.Thank you very much. Regards Rameswar Bhattacharjee Dept. of Spectroscopy IACS Kolkata -- *best w

[Pw_forum] Regarding energy calculation in solvent medium

Dear QE users, I want to estimate the binding energy of a complex in water (solvent) medium. Can anybody tell me how to use a implicit solvent model in QE to obtain the solvation energy? Thank you -- *best wishesRameswar Bhattacharjee* ___ Pw_forum m