[Wien] HF with HDLO?

[Peter Blaha]

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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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