[Pw_forum] Crash with Environ-0.2

Oliviero Andreussi oliviero.andreussi at usi.ch
Thu Feb 8 20:49:06 CET 2018

Dear Dr. Huu Chuong Nguyën (Bob),

Thank you very much for investigating the problem further and reporting the bug. I will look at the problem and if the incompatibility is easy to fix, I will let you know and will forward the patches as soon as possible. Thank you again.


Oliviero Andreussi
Department of Physics
University of North Texas
Email: oliviero.andreussi at unt.edu<mailto:oliviero.andreussi at unt.edu>
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Huu Chuong Nguyën <hnguyen at ICIQ.ES>
Sent: Thursday, February 8, 2018 2:19:00 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Crash with Environ-0.2


I found that if I comment the line

!                    vdw_corr = Grimme-D2, ! DFT-D2 dispersion correction
it works!

There may be some issues between  DFT-D2 and environ-0.2

Best regards,

Dr. Huu Chuong Nguyën (Bob)

Postdoc Researcher - Group of Prof. Núria López

Institute of Chemical Research of Catalonia (ICIQ)
The Barcelona Institute of Science and Technology

Av. Països Catalans 16 - 43007 Tarragona (Spain)

PB-12 Huu Chuong Nguyën - PERSONAL

hnguyen at iciq.es<mailto:user at iciq.es> - www.iciq.es<http://www.iciq.es/>

Pw_forum mailing list
Pw_forum at pwscf.org

More information about the users mailing list