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Response Properties (CPHF/KS)

Electric Field, Polarizability, Dielectric Tensor, Hyper-Polarizabilities

3 Topics 12 Posts
  • Problem with restarting CPKS calculation

    12 days ago
    0 Votes
    4 Posts
    49 Views

    Dear Aparajita,

    It is strange that the fort.9 unit is empty. May it be a problem of the script in copying back that unit from the scratch folder to the working directory?

    Anyway, you can try to trick CRYSTAL in this way:

    By inspection of your output file: CYC 13 ETOT(AU) -1.952535840054E+05 DETOT -1.58E-05

    the energy difference is down to 10^-5 at cycle 13. So, you can try to run the calculation with a low energy convergence threshold of just 10^-4 with something like this:

    TOLDEE 4

    and the SCF would be considered as converged for the program. In this way the calculation is not killed and probably you will get your fort.9 unit,;

    you can then use it to do a restart calculation with the GUESSP keyword (and by tightening the energy convergence threshold to something like TOLDEE 7, or 8): GUESSP TOLDEE 7

    Hope this helps,

  • 0 Votes
    3 Posts
    78 Views

    Hi,
    Thank you very much for your reply!

    Best regards,
    Masoud

  • UNABLE TO FIND G' IN NQGSHG

    3 Mar 2025, 10:55
    0 Votes
    5 Posts
    132 Views

    Dear Jacques,

    Thank you for your reply which indeed solve the problem.

    Best regards
    Xavier