Bands interpolation does not work with T-rev symmetry

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

Moderators: Davide Sangalli, Daniele Varsano, andrea marini

Re: Bands interpolation does not work with T-rev symmetry

Postby Davide Sangalli » Mon Apr 16, 2018 3:46 pm

Dear Haichang Lu,
after you run ypp to remove the time reversal symmetry you need to enter the folder which contains the SAVE without time reversal (cd FixSymm)

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
User avatar
Davide Sangalli
 
Posts: 314
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy

Re: Bands interpolation does not work with T-rev symmetry

Postby Daniele Varsano » Mon Apr 16, 2018 3:48 pm

Dear Haichang Lu,
please sign your post with yout complete affiliation. This is a rule of the forum. You can do it once for all by filling your signature in your profile.

The link you provided seems me to work.
Let me add to Davide comments, once in the FixSymm directory you need to perform the setup again (yambo -i) yambo.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
User avatar
Daniele Varsano
 
Posts: 1950
Joined: Tue Mar 17, 2009 2:23 pm

Previous

Return to Post Processing (ypp)

Who is online

Users browsing this forum: Google [Bot] and 1 guest