[QE-users] Can phonon DOS of an isolated molecule be calculated?

Greeting, QE users! I meet problems when I want to calculate IR spectrum and free energy of isolated CO molecule using fqha.x code. At first I run opt with high precision: calculation = 'relax' forc_conv_thr = 3.8e-5 outdir = './CO/' prefix = 'scf' pseudo_dir = './'

Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN

On 24/03/2020 23:54, Baer, Bradly wrote: Nicola, The image is in the outputs folder as "gan.phonons.bands.ps" That is the native output from the plotbands.x code as far as I know.  It is possible that it has been slow to finish uploading from my computer to the google drive though. Thanks

[QE-users] Using opt-BK86 type of vdW-DF Functional

Hi, I am using a vdW's based 2D monochalcogenide system for which I want to use vdW-DF2 of opt-BK86 type. I have used this before. But, have forgotten how to set up the input for the same. I also remember having used a table for the same. How to find the table of from where can it be

Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN

Nicola, The image is in the outputs folder as "gan.phonons.bands.ps" That is the native output from the plotbands.x code as far as I know. It is possible that it has been slow to finish uploading from my computer to the google drive though. I will take a look at the links you provided and I

Re: [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN

Dear Bradly, without seeing the image (wasn't there in the google folder) the obvious guess is that phonons in polar materials require a special treatment - maybe have a look at https://journals.aps.org/prb/abstract/10.1103/PhysRevB.43.7231 or

[QE-users] Issue with highest frequency optical band phonons at gamma point in GaN

Hello everyone, I am attempting to generate the phonon dispersion plot for ZincBlende GaN. The highest frequency optical band of the dispersion is producing the wrong result at the gamma point. The rest of the dispersion looks correct for the most part. Below is a link to a google drive

Re: [QE-users] Full core hole vs Ground state energies

Dear Pamela Let me paste again here a recent little guide I've posted a few weeks ago in the forum: Calculation of XPS lines are tricky. First of all you are not simulating a real ionization process, but the reaction of the ground state valence electrons of your system to the change of

[QE-users] Full core hole vs Ground state energies

I am computing the Binding energies for some C 1s core levels in a molecule, to be compared to an XPS experiment. My problem is related to the core level shift and the ordering of the computed energies (we are not worrying for the absolute values of course but for the relative values).