Quantum ESPRESSO

« first day (1217 days earlier) ← previous day next day → last day (9 days later) »

QE Maillist

6:33 PM

users: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1

posted on April 25, 2024

2024/04/25 -- Robert Fleming via users

2 hours later…

QE Maillist

8:04 PM

users: Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1

posted on April 25, 2024

2024/04/25 -- Paolo Giannozzi

users: Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1

posted on April 25, 2024

2024/04/25 -- Paolo Giannozzi

2 hours later…

QE Maillist

10:21 PM

users: [QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials

posted on April 25, 2024

2024/04/25 -- Soham Ghosh

EspressoFinder

11:01 PM

Q: The relationship between Partial charge & Lowdin charge in Quantum espresso.?

I got Lowdin charge distribution from Quantum espresso calculation. But I have a difficulty in converting from Lowdin charge to partial charge... The formula is " (partial charge) = (Lowdin charge) minus (anticipated number of electrons) " . Concrete target atoms are follow as: Ti atom ( electro...