Initialisation for crystals with no symmetry

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.

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sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Initialisation for crystals with no symmetry

Post by sitangshu » Fri Mar 03, 2023 7:06 pm

Dear all,

I ran into a technical problem: I have a crystal with no symmetry at all (QE input attached). The QE input is as it is generated from https://pubs.acs.org/doi/abs/10.1021/acsami.2c20055. I can't go for a different ibrav except 0.

QE computations are not an issue here, however when the yambo (Version 5.1.0 Revision 21422 Hash (prev commit) fde6e2a07) initialization is done, I am getting this snippet of error:

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<---> [WARNING]Impossible to define the grid unit vectors
 <---> [WARNING]Trying to expand the k-grid
 <---> Grid dimensions      :   4   4   1
The grids from QE input are correctly displayed here (from solution: viewtopic.php?t=1761 ) by including the term

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NoDiagSC

and doing

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yambo -i -V all. 
However, the r_setup still seems to be incorrect: (even after deleting the kindx file inside SAVE and initializing from fresh)

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[WR./SAVE//ndb.kindx]-----------------------------------------------------------
  Fragmentation                                    : no
  Polarization last K                              :  10
  QP states                                        :   1  10
  X grid is uniform                                : no
  Grids                                            : X
  BS scattering                                    : no
  COLL scattering                                  : no
  Sigma scattering                                 : no
  X scattering                                     : yes
Does yambo not support crystals with no symmetry at all?

Regards,
Sitangshu
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Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Re: Initialisation for crystals with no symmetry

Post by sitangshu » Fri Mar 03, 2023 7:39 pm

It appears that my input is bad : :evil:
Problem solved.

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Initialisation for crystals with no symmetry

Post by Daniele Varsano » Sat Mar 04, 2023 11:35 am

Great you solved,

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/

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