EPW Forum

Hello Hasan, I am glad it works. I am not sure what was the problem. In any case, you can recompile in the "EPW/ZG/src" directory by simply typing "make". This will create a new executable in the "qe_path/bin" directory. Note that the ZG module that contains the A-SDM implementaiton is available ...

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

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...