Initialisation for crystals with no symmetry

[sitangshu]

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

[sitangshu]

It appears that my input is bad :
Problem solved.

Regards,
Sitangshu

[Daniele Varsano]

Great you solved,

Best,
Daniele