HF calculations with ICHARG>10

Queries about input and output files, running specific calculations, etc.


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biduri
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HF calculations with ICHARG>10

#1 Post by biduri » Fri Aug 04, 2023 4:05 am

I found that the following lines have been implemented in the fock.F after version 6.3.2.
===================
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.")
===================
Does this mean that non-SCF calculations cannot be done with HF?
I indeed encountered the above error when using 6.4.x.

alexey.tal
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Re: HF calculations with ICHARG>10

#2 Post by alexey.tal » Fri Aug 04, 2023 1:42 pm

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.

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