Search found 3 matches
- Wed Oct 25, 2023 4:47 pm
- Forum: Running the code
- Topic: Difficulty using ZG displacements with external force constants
- Replies: 1
- Views: 10487
Difficulty using ZG displacements with external force constants
Hello everyone, and thanks in advance for any advice you may be able to offer me. I am attempting to use the ZG method to evaluate temperature-dependent properties for a variety of phonon calculation methods. I have force constant (FC) files for several method x temperature combinations for my ...
- Fri Aug 18, 2023 8:03 pm
- Forum: Running the code
- Topic: Trouble with Quantum Espresso's ZG module, ASDM flag not working?
- Replies: 5
- Views: 39818
Re: Trouble with Quantum Espresso's ZG module, ASDM flag not working?
Thanks (sorry for the late reply)!
This is Sean Nations, a post-doc at NETL.
This is Sean Nations, a post-doc at NETL.
- Wed Jul 26, 2023 6:31 pm
- Forum: Running the code
- Topic: Trouble with Quantum Espresso's ZG module, ASDM flag not working?
- Replies: 5
- Views: 39818
Trouble with Quantum Espresso's ZG module, ASDM flag not working?
Hello, I'm attempting to follow exercise 3 of the tutorial here: https://drive.google.com/file/d/1lLrOJq7qP8nadIpf-BHa397xC5jNcFI9/view. I'm stuck on page 18, running the following A_ZG caculation: &input asr='crystal', amass(1)= 91.224, flfrc='Zr.333.fc' flscf = 'scf.in' atm_zg(1) = 'Zr', T = 0 ...