EPW Forum

Hello, I'm attempting to follow exercise 3 of the tutorial here: https://drive.google.com/file/d/1lLrOJq ... NcFI9/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
dim1 = 2, dim2 =2, dim3 =2, incl_qA = .true.
compute_error = .true., synch = .true., error_thresh = 0.2
ASDM = .true.
/
&A_ZG
poly = .true.
poly_fd_forces = .false.
/
The trouble appears to be the ASDM flag (if I delete that flag & the A_ZG section it runs, with the flag it returns "Error in routine ZG (5010): reading input namelist"). It doesn't even run with ASDM set to false.
I noticed in my local documentation under EPW/ZG that it doesn't even have ASDM listed (whereas online it does), so I wondered if I somehow have an old release of the EPW/ZG module. This is a fresh install of Quantum Espresso (v7.2). In my EPW folder the README says v4, when the newest production version is 5.7, but to install 5.7 they just say to download v7.2 of QE, which is what I have already done (I also just reinstalled).
Does anyone know what the issue is?

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/1NkELSo ... botRf/view . You can download the tar file Wed.4.Zacharias and untar using for example "tar -xvf Wed.4.Zacharias.tar". Then in the folder Wed.4.Zacharias you will find ZG.f90. After this you can copy ZG.f90 in your EPW/ZG/src directory and recompile i.e.

cp ZG.f90 pathqe/EPW/ZG/src/ZG.f90; cd pathqe/EPW/ZG/src/

Similar instructions can be found here: https://drive.google.com/file/d/1NnfSgC ... p-yFm/view

The README and local documentation will be uploaded of course with the next release of EPW. Updated information of all input flags can be found here:

https://epwdoc.gitlab.io/source/doc/InputsZG.html

If you have any further question do not hesitate to post it here; I will be happy to help.

Best,
Marios Zacharias
p.s. do not forget to post your full name and affiliation

Thanks (sorry for the late reply)!

This is Sean Nations, a post-doc at NETL.

Hi Professor Zacharias,

I am also focusing the example 3 of the turorial and in q-e_path/EPW/ZG/src/ , there is a file named ZG.f90. I deleted this ZG.f90 and add another updated ZG.f90 (from your Wed.4.Zacharias ). After adding updated ZG.f90, I use 'make' command to recompile the EPW package only. But it is not working. Would you please suggest how I can recompile it so that updated ZG.f90 successfully adds there?
Thanks
Best
Md Jahid Hasan
PhD student
Mechanical Engineering
University of Maine

Hi Professor,

It works now.

Thank you

Best
Md J Hasan

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 from qe-7.2 and onwards.

With best wishes,

Marios Zacharias