[gpaw-users] Problem with ASE-DFTD3

[Juliana Morbec]

Dear Asmus.

Thanks for your quick reply.
It works now.

Best regards,

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




On Wed, Jul 10, 2019 at 6:35 PM Asmus Ougaard Dohn <asod at hi.is> wrote:

> 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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