Initialisation for crystals with no symmetry
Posted: 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:
The grids from QE input are correctly displayed here (from solution: viewtopic.php?t=1761 ) by including the term
and doing
However, the r_setup still seems to be incorrect: (even after deleting the kindx file inside SAVE and initializing from fresh)
Does yambo not support crystals with no symmetry at all?
Regards,
Sitangshu
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:
Code: Select all
<---> [WARNING]Impossible to define the grid unit vectors
<---> [WARNING]Trying to expand the k-grid
<---> Grid dimensions : 4 4 1
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NoDiagSCand doing
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yambo -i -V all.
Code: Select all
[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 : yesRegards,
Sitangshu
