Re: [QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

Dear Expertise Let me say I am calculating the energy bandgap of a semiconductor, which doesn't have reported value in literature. What is the parameter that I need to check to say the ecutwfc/ecutrho is sufficient and the value ot energy bandgap is correct? Thank you for your support With Best

Re: [QE-users] error in recovering phonon calculation

On Mon, Oct 19, 2020 at 7:35 AM Jacopo Simoni wrote: > > I am using recover=true > recover=.true., "dot true dot". Code version? Paolo On Sun, 18 Oct 2020 at 22:12, Oscar Baseggio wrote: > >> Dear Jacopo, >> It's hard to understand what's happening without the error, the only >> error that I

[QE-users] How to calculate electron and hole effective mass in a particular direction from band structure plot

Hi, Can any suggest to me how to determine effective mass direction and value from the band structure plot and K-path points in real space? Is there any code available to get effective mass values directly from band structure data of QE output? Thanks & Regards, Kiran _

Re: [QE-users] plot_num=11: strange behavior with GBRV PPs

Hi I guess it depends on the choice done for the local potential of the pseudo. Here’s a comparison of the local potential of the GBRV and PseudoDojio Na pseudos. The bump in the local potential is compensated by the nonlocal parts of the pseudopotential. Pietro Sent from Mail for Windows

[QE-users] band gap calculated from scf vs nscf

Dear QE users, I was computing band gap with solvent effect basing on Environ. But I found the band gap from nscf calculation is much less than the one from scf calculation. This is the case never happened in the calculation without applying solvent effect.  What is the issues leading to the

Re: [QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

Dear Andrii Shyichuk Thank you for this clear explanation. I remember, I did two EOS calculations: one with pseudopotential from http://physics.rutgers.edu/gbrv the other from QE website; the later did not give me a smooth curve Now thanks to you I have come to understand the reason. By the way

Re: [QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

Thank you very much On Mon, Oct 19, 2020 at 3:56 AM Andrii Shyichuk < andrii.shyic...@chem.uni.wroc.pl> wrote: > Dear Endale, > > The GBRV paper says, "Both the AE calculations and the pseudopotential > constructions were scalar-relativistic, i.e., without spin–orbit > interactions.". > Hence, no

Re: [QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

Dear Endale, Using values smaller than recommended might result in errors going unpredictably high. In your case, using e.g. 40/400 instead of 45/455 could happen to be fine (or not), but 30/300 is most likely bad. In order to check it, try a few calculations with different cutoffs. As the

Re: [QE-users] ph.x calculation with DPT+U

Dear Lurri, Thanks for your suggestion. Best regards, LIANG Xiongyi Department of Materials Science and Engineering City University of Hongkong Original message From: Timrov Iurii Date: 19/10/2020 05:33 (GMT+08:00) To: users@lists.quantum-espresso.org Subject: Re: [QE-users]

Re: [QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

Dear Endale, The GBRV paper says, "Both the AE calculations and the pseudopotential constructions were scalar-relativistic, i.e., without spin–orbit interactions.". Hence, no. You might try making your own SO PPs using GBRV input files for Vanderbilt code, but as long as they optimized the r

Re: [QE-users] plot_num=11: strange behavior with GBRV PPs

Dear Pietro, thank you very much for your reply, I guess I just haven't tried enough PPs to encounter this behavior before! Good to know it is by design and not by "my mistake"! Best, Chris -- Group Leader "Theory of Quantum Systems at Surfaces" IBS Center for Quantum Nanoscience Seoul, South K