[gpaw-users] Problem with ASE-DFTD3

[Juliana Morbec]

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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