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HF calculations with ICHARG>10

Posted: Fri Aug 04, 2023 4:05 am
by biduri
I found that the following lines have been implemented in the fock.F after version 6.3.2.
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IF (ICHARG>10) CALL vtutor%error("
Calculations where the Fock exchange is evaluated cannot be run with ICHARG>10. "//&
"This includes hybrid-functional calculations, Hartree-Fock calculations, etc. "//&
"Mind: To restart such a calculation, you need to provide the WAVECAR file.")
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Does this mean that non-SCF calculations cannot be done with HF?
I indeed encountered the above error when using 6.4.x.

Re: HF calculations with ICHARG>10

Posted: Fri Aug 04, 2023 1:42 pm
by alexey.tal
Dear biduri,

You need to restart your calculation from converged WAVECAR.
Are you trying to do a band-structure calculation?
You can read this wiki article on how to do the band-structure calculation with hybrid functionals.