Dear HP-code developers, Hi. I noticed that the hp.x posibbly has a small bug. When I use it with PAW potential and "ortho-atomic" projection, all the Chi components are successfully calculated by at the end when starting "postprocessing", it issues lots of prints about distances between atoms as shown in the following:
Post-processing calculation of Hubbard parameters ... ???????????????????????????????????????????????????????????????????? Existing distances between couples of atoms: na= 1 nb= 1 dist= 0.000000 na= 1 nb= 2 dist= 7.309222 na= 1 nb= 3 dist= 10.336801 ..... ..... Missing chi element for: na= 96 nb= 96 dist= 0.000000 Possible solutions: 1. Relax better the structure (in order to have more accurate inter-atomic distances) 2. Increase the value of the parameter dist_thr in the HP input, and re-run the 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ????????????????????????????????????????????????????????????????// Any Comments is highly appreciated. Best regards, Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: [email protected] Phone: +98(0)2182066504 ------------------------------------
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