[gpaw-users] Problem with ASE-DFTD3

[Asmus Ougaard Dohn]

Dear Juliana,

The ASE_DFTD3_COMMAND should be set to the path of the dftd3 executable, not the ASE calculator python file.

You can find the dftd3 program here (if you haven't already): https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3

Hope that helps.

Best,

Asmus
________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk <gpaw-users-bounces at listserv.fysik.dtu.dk> on behalf of Juliana Morbec via gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
Sent: Wednesday, July 10, 2019 4:20 PM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] Problem with ASE-DFTD3

Dear gpaw-users.

I am trying to run a calculation for 2D MoS2 and I want to include pairwise van der Waals methods. Since the vdW parameters of Mo is not implemented in the TS09 method, I am trying to use the ASE-DFTD3.

I have GPAW installed in the Juelich supercomputer, and when I try to run it with

from ase.calculators.dftd3 import DFTD3

I get the following error: "Don't know how to run DFTD3! Please set the ASE_DFTD3_COMMAND environment variable, or explicitly pass the path to the dftd3 executable to the D3 calculator!"

So, I downloaded the ase from gitlab and I tried to set the ASE_DFTD3_COMMAND environment variable using

export ASE_DFTD3_COMMAND=/p/project/chdu22/hdu220/ase-test/ase-master/ase/calculators/dftd3.py

then I got the following error: "PermissionError: [Errno 13] Permission denied: '/p/project/chdu22/hdu220/ase-test/ase-master/ase/calculators/dftd3.py'".

Does anyone have any clue on how to solve this? I will appreciate if someone can help me with this.

Thank you for your time.

Best regards,

Juliana Morbec
-----
Juliana Morbec, PhD
Research Associate - Prof. Kratzer's group
University of Duisburg-Essen, Germany
https://jmmorbec.wordpress.com/


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