[QE-users] Reference for BFGS ion dynamics

Dear QE Users, I am looking for an original Ref. for BFGS ion dynamics to cite in my manuscript. I am mentioning here a few but not sure to use them or not. 1. Refs. [6-9] from this paper: https://aip.scitation.org/doi/10.1063/1.4905665 2. https://www.wiley.com/en-sg/Practical+Methods+of+Optimiza

Re: [QE-users] [SPAM] phonon band projection on atom

I think there is an option in matdyn to do it, at least for the PhDOS, check the header of matdyn.f90 for sine documentation. I've also implemented it in the d3_r2q.x, I've not documented it anywhere yet, I think, but I may provide an example if interested -- Lorenzo Paulatto On Wed, Aug 11, 202

Re: [QE-users] dft_d3 contributes NaN forces (Yang Liu)

After line 3718 of vdw-d3/core.f90, add the two following lines: c6save=0.0d0 dc6ij=0.0d0 and recompile. It should fix your problem. Thank you for reporting this. Paolo On Fri, Aug 6, 2021 at 3:56 AM Yang Liu wrote: > Dear QE community > > I am running QE6.8 on a Centos 7 system. The

Re: [QE-users] [SPAM] phonon band projection on atom

I've added an example on how to do the plot in the MgO example of the D3Q code, note that it is not necessary to use any of the "anharmonic" features. You will find it here: https://github.com/anharmonic/d3q/tree/main/Examples/MgO (https://link.getmailspring.com/link/4a29d35f-ed88-40f5-b280-3197

[QE-users] Absorption spectra for systems with unpaired electrons (Yang Liu)

Dear all I am wondering if I can calculate the absorption spectra for systems with unpaired electrons, e.g. O2 molecule, in QE. It seems that the TDDFT modules (both turbo_lanczos and turbo_davidson) do not handle spin-polarized calculations, the GWW module don't either. Could you please help