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xrocquef

@xrocquef
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  • Problem in Restarting IR Intensities Calculation with CPHF
    undefined xrocquef
    13 Mar 2025, 11:55

    I now have one more problem during the next step, which consists to restart the calculation to obtain the Raman spectrum. In my previous calculations using CPHF I was using the sequence:

    FREQCALC
    RESTART
    INTENS
    DIELTENS
    5.30029   -0.00000   -0.00000
    0.00000    5.30029   -0.00000
    0.00000   -0.00000    5.30029
    IRSPEC
    DAMPFAC
    5.0
    GAUSS
    ENDIR
    ENDFREQ
    

    and it was working perfectly, but here I have the following error message:

    RESTART FROM  AN INCOMPLETE HESSIAN MATRIX
    ERROR **** RESTHES **** RESTART DATA WAS OBTAINED WITH CPHF, USE INTCPHF
    

    Is it possible that the RESTART when using NOINTSYM in the INTCPHF block must be different? I didn't find any lines about NOINTSYM in the USERGUIDE.
    Best regards

    Xavier


  • Problem in Restarting IR Intensities Calculation with CPHF
    undefined xrocquef
    12 Mar 2025, 14:11

    Thank you very much Jacques and Alessandro.
    Now it works :).
    Best regards
    Xavier


  • UNABLE TO FIND G' IN NQGSHG
    undefined xrocquef
    12 Mar 2025, 06:20

    Dear Jacques,

    Thank you for your reply which indeed solve the problem.

    Best regards
    Xavier


  • UNABLE TO FIND G' IN NQGSHG
    undefined xrocquef
    3 Mar 2025, 11:31

    Dear Jacques
    Thank you for your quick reply.
    Here is the input file.
    Best
    Xavier


  • UNABLE TO FIND G' IN NQGSHG
    undefined xrocquef
    3 Mar 2025, 10:55

    Dear Colleagues,
    I am running a CPHF calculation and I have a MPI crash which I do not really understand. In the file fort.87 I have the following error message:
    ERROR **** SHELLXNhi_task **** UNABLE TO FIND G' IN NQGSHG
    If needed I can provide my input file.
    Best regards
    Xavier

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