DCFT - error message "iwl_buf_init: Can't open file 33"

1

I am trying to run some DCFT calculations. I am using a nightly build on PSI4 (Git: Rev {master} d8d4a3e dirty) although I received similar errors with PSI4Beta5.

When I run my jobs, it gets through DF-UHF iterations. Then at the beginning of the DCFT module the jobs crash with the error message:

iwl_buf_init: Can’t open file 33

I am not sure how to fix this problem.

I have been running other types of PSI4 jobs (specifically SAPT0) without any such problems.

Any advice would be most welcome.

Thanks for your assistance.

Sincerely,

Mark.

2

Could you show your input? I usually get this error if I forget to set scf_type = pk. By default, I believe that scf_type = DF and this will not create the conventional integrals causing this error with iwl_buf_init.

Just try setting scf_type = PK in the scf block.

3

It would be helpful to see your input file. Although, in principle, one can use any orbitals for DCFT as a guess, we do not currently support using DF-SCF to generate guess orbitals/density for DCFT. It would make sense to do that for density-fitted DCFT, which soon will be released.

4

Thanks @kannon92 and @ssh2 for your quick replies.

I was not aware that I could not run it scf_type = df.

I made the change and it runs.

Have a good day.

Regards,

Mark.