ERROR in dscf step

[Mik]

Hi,
When I try to run a DFT calculation in Turbomole, the geometry optimization failed and appear a file called GEO_OPT_FAILED, in this file appears the following message “ERROR in dscf step”.
The system in study contain 220 atoms (C, H, N, O and Co), I used pseudopotencial for all atoms whit exception the H, the functional used was pbe and too I switched on RI in define.
Do you have any suggestions?
Regards,

[andreas]

Hi Mik,

"error in dscf step" means that something has gone wrong in the energy calculation (dscf or ridft module).
In order to get more information, you should look at the job.last file. One possible reason that I can
immediately think of: did you invoke the optimization with jobex -ri? If not, jobex will call the dscf module
which then will complain about the $ridft flag.

Good luck,
 Andreas

[Mik]

Hi Andreas,

Yes, I invoked the optimization with “jobex –ri” and I added too “–c 500”, but again appears the error.

Thanks you!
Best regards