Basis Sets

Hi Filippo,
Thank you for jump in to help!
Glad to hear it works on your end. I did expect it to work as following the manual.

Here's the input glycine.d12 and output glycine.out files.
Uploading fort.7 file is not allowed here. It has two lines in it:

ERROR **** CRYSTA **** KEYWORD MTZVP NOT ALLOWED ERROR **** CRYSTA **** KEYWORD MTZVP NOT ALLOWED

And there is a warning from the system as:

forrtl: warning (496): BACKSPACE is a no-op on a terminal device

This run was tested with slurm on 1 core on a 48-core machine with such commands:

#SBATCH --nodes=1 #SBATCH --ntasks=1 export OMP_STACKSIZE=16M export OMP_NUM_THREADS=1 mpirun -np 1 MPPcrystalOMP < glycine.d12 > glycine.out

Since it worked on your end but not mine, I'm afraid it is because something was missing in the building. Is there any clue come to your mind?

Thanks,
Peng

Hi Aleks, that's very helpful, thank you! I'll try that on my cells, cheers,

C.

Dear George,
According to your output, you are using CRYSTAL17 to perform the HFsol-3c calculation.
Please note that HFsol-3c and the other "sol-3c" composite methods are only available in CRYSTAL23.

Best regards,
Bartolomeo

Thank you!

Alessandro, the setback is temporary. What I really appreciate is that you gave CRYSTAL more life via user support than it ever had. I am very grateful for it

thank you