Hello,
Thank you for posting this question.
Did you try to obtain the phonon dispersion with matdyn.x ? Does the error exists in this case?
You could also send me your input files at marios.zacharias@insa-rennes.fr so I can have a close look.
Best,
Marios Zacharias
Search found 8 matches
- Tue Mar 12, 2024 1:41 pm
- Forum: Running the code
- Topic: Unable to run ZG.x
- Replies: 1
- Views: 3785
- Sat Jan 06, 2024 10:10 pm
- Forum: Running the code
- Topic: ZG_333.in does not finish
- Replies: 2
- Views: 18670
Re: ZG_333.in does not finish
Dear Illhan, Thank you for posting this question. The problem you are encountering is not normal. The ZG.x is mostly supposed to run in serial or on a few CPUs apart from some specific cases (https://docs.epw-code.org/doc/TutorialZG.html). So I suggest you run: $path_to_QE/bin/ZG.x < ZG_333.in > ZG_...
- Mon Dec 18, 2023 8:21 am
- Forum: Compilation
- Topic: Error during make
- Replies: 1
- Views: 13006
Re: Error during make
Hello, Thank you for posting this question; the error seems unexpected. You could simply download the currently available version using: "wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.gz" and then "tar -xvf q-e-qe-7.2.tar.gz" In the folder "qe-7.2/EPW/ZG/src" you should be able to ...
- Sat Nov 04, 2023 12:39 am
- Forum: General discussion
- Topic: Anharmonic phonons with EPW/ZG
- Replies: 4
- Views: 14211
Re: Anharmonic phonons with EPW/ZG
Hello Achintya, I have compiled QE on my laptop (Ubuntu 20.04.6 LTS) using gfortran and managed to reproduce the error you mentioned. Although ZG-relax.out has finished successfully, the error persists: "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine ...
- Sat Oct 28, 2023 9:46 pm
- Forum: General discussion
- Topic: Anharmonic phonons with EPW/ZG
- Replies: 4
- Views: 14211
Re: Anharmonic phonons with EPW/ZG
Hello Achintya, Thank you for your post. The problem seems weird. The error " Final coords in file are missing ..." is printed by the code when the string "Begin" in ZG-relax.out is not found. >> ZG.relax.out was okay also Can you verify that in your output "Begin final coordinates" exists and also ...
- Wed Oct 25, 2023 10:30 pm
- Forum: Running the code
- Topic: Difficulty using ZG displacements with external force constants
- Replies: 1
- Views: 4827
Re: Difficulty using ZG displacements with external force constants
Hello, Thank you for posting this question :) All questions are reasonable. Below I provide a point-to-point response: >> I have force constant (FC) files for several method ... What do you imply by external force constants in the title? Are the force constants calculated by density functional pertu...
- Mon Aug 21, 2023 5:46 am
- Forum: Electron-phonon
- Topic: A-SDM - ZG-relax.in
- Replies: 1
- Views: 30853
Re: A-SDM - ZG-relax.in
To generate the coordinates in ZG-relax.in, indeed, we use that equation. However, the ZG coordinates in ZG-relax.in are simply used to initiate the relaxation and nothing else. The resulting polymorphous structure (in ZG-relax.out) does not incorporate any temperature dependence. Then, the polymorp...
- Sat Jul 29, 2023 5:46 am
- Forum: Running the code
- Topic: Trouble with Quantum Espresso's ZG module, ASDM flag not working?
- Replies: 2
- Views: 15292
Re: Trouble with Quantum Espresso's ZG module, ASDM flag not working?
Hello there :) Thank you for posting this question. The ASDM flag and the anharmonicity part of the ZG code is not released yet. However, you can find the new source file ZG.f90 in https://drive.google.com/file/d/1NkELSoyx-HyNLY45v0iGN8CQjfJbotRf/view . You can download the tar file Wed.4.Zacharias ...