Dear QE Community,
I am running Hubbard U on a relaxed slab of 96 atoms with a 25Angstrom vacuum.
I generated all the response function matrices (using sum_pertq) but when using
compute_hp to collect all the chi0 and chi matrices, I get the following error:
Many lines similar to the ones below
Missing chi element for: na= 288 nb= 89 dist= 21.669460
Missing chi element for: na= 288 nb= 91 dist= 19.080347
Missing chi element for: na= 288 nb= 161 dist= 7.914550
Missing chi element for: na= 288 nb= 163 dist= 18.450123
Missing chi element for: na= 288 nb= 233 dist= 12.788988
Missing chi element for: na= 288 nb= 235 dist= 7.619240
Possible solutions:
1. Relax better the structure (in order to have more accurate inter-atomic
distances)
2. Increase the value of the parameter eps_dist in PW/src/ldaU.f90,
then recompile the pw.x and hp.x codes, and re-run the HP
postprocessing step
by setting compute_hp=.true. in the HP input.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine reconstruct_full_chi (1):
Reconstruction problem: some chi were not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The structure is relaxed and the forces are quite small with zero stress on the
cell.
I increased eps_dist to 0.1 and still get the above error.
Any suggestion as to how to avoid this error is deeply appreciated.
Thank you,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA
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