Hello,
While using ONCV potentials for a pw.x scf calculation, I noticed that QE
compiled for GPUs (in this case 7.2 but I believe true for 7.3 as well) fails
to read SG15 ONCV pseudopotentials.
The same version of pw.x compiled for CPUs has no such problem reading the PPs
((once the value of index=“N”, N>9 that has been discussed before is fixed).
I get the following output:
end of file reached, tag PP_HEADER not found
end of file reached, tag not found
end of file reached, tag PP_MESH not found
end of file reached, closing tag not found
…
0 1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_dft_from_name (2):
conflicting values for iexch
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The Pseudopotentials are obtained from
http://www.quantum-simulation.org/potentials/sg15_oncv/
I see it for both scalar relativistic and fully relativistic pseudo potentials.
The specific pseudpotentials for which it failed are
Br_ONCV_PBE-1.2.upf
Br_ONCV_PBE_FR-1.0.upf
Could you please let me know if you have any idea why? I will be happy to share
the build info if you need it.
Thanks,
Soham Ghosh
HPC performance engineer,
NERSC at LBL_______________________________________________
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