Yambo gets incorrect k-point sampling from KSS file

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

Moderator: Daniele Varsano

Yambo gets incorrect k-point sampling from KSS file

Postby Guangfu Luo » Mon Dec 06, 2010 3:06 am

Dear friends,

Actually, I mentioned this matter and shortly discussed it with Dr. Daniele Varsano in another irrelevant topic. Here I'd like to start a new topic right for this issue.

I found this problem while testing the BS spectrum of Graphene. I checked the k-points Yambo used in r_optics_bse_em1s_bss and found some of them are different from the k-points that KSS file contains (I confirmed this by using the cut3d tool in Abinit). The different k-points in Abinit and Yambo are attached for your inspection, together with the test-purpose input files for Abinit and Yambo (they can be finished in less than 5 minutes).

This problem can cause some bad results, because Yambo misses some high-symmetry points.

Could you please enlighten me?
You do not have the required permissions to view the files attached to this post.
Guangfu Luo
Institute for Molecular Science
National Institutes of Natural Sciences, Japan
Guangfu Luo
 
Posts: 17
Joined: Mon Dec 14, 2009 10:46 am

Re: Yambo gets incorrect k-point sampling from KSS file

Postby Daniele Varsano » Mon Dec 06, 2010 8:43 am

Dear Guangfu Luo,

I don't think Yambo the k-point are different, they are just in
different coordinate systems: cartesian vs reciprocal lattice vectors.
The k-point is yambo report are reported in [iku].

Here it's reported hour reciprocal lattice.
Code: Select all
  Reciprocal Lattice(RL) unit cell [iku]
  B1 = 1.00     0.500     -.500E-15
  B2 = 0.00      1.00     -.500E-15
  B3 = 0.000000  0.000000  1.000000


Hope it helps,

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: 1973
Joined: Tue Mar 17, 2009 2:23 pm

Re: Yambo gets incorrect k-point sampling from KSS file

Postby Guangfu Luo » Tue Dec 07, 2010 10:17 am

Dear Daniele,

Thanks so much for your reminder, and I am much relieved. (I am going to confirm the relationship). By the way, I just realized that this issue had been discussed before (viewtopic.php?f=14&t=113).

Sincerely,
Guangfu Luo
Guangfu Luo
Institute for Molecular Science
National Institutes of Natural Sciences, Japan
Guangfu Luo
 
Posts: 17
Joined: Mon Dec 14, 2009 10:46 am


Return to Initialization

Who is online

Users browsing this forum: No registered users and 1 guest

cron