Hi,
No, HDLOs do not work with the hf module. You can use a HELO
(high-energy LO) instead, but be careful with the setting of its energy
parameter.
I'll mention it in the UG and put a stop in the scripts.
Best regards
Peter Blaha
Am 16.11.2022 um 11:48 schrieb Mikhail Nestoklon via Wien:
Dear wien2k community,
When I am trying to run calculations with hybrid exchange-correlation
potential, the hf program produces an error without much details on
what went wrong (error in calc_h_1: info not equal to 0). I see that
there is some problem with the atom where I added HDLO (NaN in scf2hf).
Without HDLO, same case works without any problem as expected.
Is this expected behavior or this is some kind of bug?
I checked the User Guide and the incompatibility between HDLO and HF
is not mentioned.
Thank you in advance.
Sincerely yours,
Mikhail Nestoklon
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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