[QE-users] large negative rho with GBRV pseudopotentials

I am wondering why I get a negative rho message for GBRV pseudopotentials, particularly for HfO2. It does not get betterby increasing ecutrho, and get worse (scales) with larger supercells. I have tried lda, pbe, and pbesol and they all give this effect:    negative rho (up, down):  4.585E-01 0.000

Re: [QE-users] Ionic + hartree potential

"e*V" is meant to indicate "charge times potential", as opposed to "potential", not "electronvolt". Energies are in atomic Ry units unless otherwise stated, so your potential (energy) in the vacuum is around 14 eV Paolo On Thu, Mar 25, 2021 at 2:23 PM Offermans Willem wrote: > Dear Quantum Espr

[QE-users] Ionic + hartree potential

Dear Quantum Espresso friends, I have relaxed a Pt(111) surface with 5 metal layers and S_2 symmetry :) To validate the calculations, I like to plot the x,y-averaged electrostatic potential along the z-coordinate of the unit cell. I have used pp.x and the following input file (pt.ppi) to obtain

[QE-users] High Dielectric Matrix Phonon Calculation

Dear users, I am performing a phonon calculation at Gamma-point for MoS2-WS2 Bilayer system. My inputs are pretty standard but when I look at the output i get very high negative frequencies and an unusually high value for dielectric matrix (as if the system is metallic). I use pseudos from PseudoDo

[QE-users] shell script for vib. entropy calculation for molecules

Dear Dr. Lorenzo The file size is big (134MB) and it is failing to download because of my poor internet connection. I need to find a good network. If you do not mind, I would like to ask you to have a look at my small shell script that can calculate the vibrational entropy using dynmat.out file.