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

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] 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,

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

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] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

As long as your cutoffs are sufficiently good to get the desired accuracy on the targeted properties, there is no problem. The cutoffs suggested in the PP file are on the safe side and thus quite high, if I remember correctly. Paolo On Mon, Oct 12, 2020 at 2:56 PM ENDALE ABEBE wrote: > Dear

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

Dear Expertise The suggested values of the ecutrho and ecutwfc are making my calculation expensive. For instance, in the pseudo potential file of Bi, Bi.pbe-dn-kjpaw_psl.1.0.0.UPF , these are: Suggested minimum cutoff