Re: [Wien] HF with HDLO?

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:

[Wien] HF with HDLO?

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