Trouble with Quantum Espresso's ZG module, ASDM flag not working?

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physopholy
Posts: 3
Joined: Wed Jul 26, 2023 6:05 pm
Affiliation: NETL

Trouble with Quantum Espresso's ZG module, ASDM flag not working?

Post by physopholy »

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?

mzach
Posts: 7
Joined: Sat Jul 29, 2023 5:30 am
Affiliation: INSA Rennes

Re: Trouble with Quantum Espresso's ZG module, ASDM flag not working?

Post by mzach »

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

physopholy
Posts: 3
Joined: Wed Jul 26, 2023 6:05 pm
Affiliation: NETL

Re: Trouble with Quantum Espresso's ZG module, ASDM flag not working?

Post by physopholy »

Thanks (sorry for the late reply)!

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

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