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  4. ERROR **** PGGP **** G-VECTOR NOT FOUND IN PREVIOUS DENSITY MATRIX

ERROR **** PGGP **** G-VECTOR NOT FOUND IN PREVIOUS DENSITY MATRIX

Scheduled Pinned Locked Moved Vibrational Spectroscopies: IR, Raman, INS
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  • undefined Online
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    job314
    wrote 24 days ago last edited by
    #1

    HI all, I am trying to restart Raman calculation since it ran out of time. I am getting this strange error, all I did was I added RESTART keyword and initially it ran OK

    I think the problem is somewhere since I ran the frequency with full optimization calculation. Then I deleted optimization keywords from FREQCALC and added RESTART. See the files, is there a way to restart it?

    ERROR **** PGGP **** G-VECTOR NOT FOUND IN PREVIOUS DENSITY MATRIX

    HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
    FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE
    HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
    MAX ABS(DGRAD): MAXIMUM ABSOLUTE GRADIENT DIFFERENCE WITH RESPECT TO
    THE CENTRAL POINT
    DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT
    (DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS)

    ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM
    CENTRAL POINT -6.939500764932E+03 0 0.0000E+00 8
    1 P DX RESTORED FROM A PREV. HESS. MATRIX
    1 P DY RESTORED FROM A PREV. HESS. MATRIX
    1 P DZ RESTORED FROM A PREV. HESS. MATRIX
    9 O DX RESTORED FROM A PREV. HESS. MATRIX
    9 O DY RESTORED FROM A PREV. HESS. MATRIX
    9 O DZ RESTORED FROM A PREV. HESS. MATRIX
    17 O DX RESTORED FROM A PREV. HESS. MATRIX
    17 O DY RESTORED FROM A PREV. HESS. MATRIX
    17 O DZ RESTORED FROM A PREV. HESS. MATRIX
    25 O DX RESTORED FROM A PREV. HESS. MATRIX
    25 O DY RESTORED FROM A PREV. HESS. MATRIX
    25 O DZ RESTORED FROM A PREV. HESS. MATRIX
    33 O DX RESTORED FROM A PREV. HESS. MATRIX
    33 O DY RESTORED FROM A PREV. HESS. MATRIX
    33 O DZ RESTORED FROM A PREV. HESS. MATRIX
    41 O DX RESTORED FROM A PREV. HESS. MATRIX
    41 O DY RESTORED FROM A PREV. HESS. MATRIX
    41 O DZ RESTORED FROM A PREV. HESS. MATRIX
    49 N DX RESTORED FROM A PREV. HESS. MATRIX
    49 N DY RESTORED FROM A PREV. HESS. MATRIX
    49 N DZ RESTORED FROM A PREV. HESS. MATRIX
    57 N DX RESTORED FROM A PREV. HESS. MATRIX
    57 N DY RESTORED FROM A PREV. HESS. MATRIX
    57 N DZ RESTORED FROM A PREV. HESS. MATRIX
    65 C DX RESTORED FROM A PREV. HESS. MATRIX
    65 C DY RESTORED FROM A PREV. HESS. MATRIX
    65 C DZ RESTORED FROM A PREV. HESS. MATRIX
    73 H DX RESTORED FROM A PREV. HESS. MATRIX
    73 H DY RESTORED FROM A PREV. HESS. MATRIX
    73 H DZ RESTORED FROM A PREV. HESS. MATRIX
    Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

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    • undefined Online
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      job314
      wrote 24 days ago last edited by
      #2

      here are the files, again original run was FREQCALC with geometry optimization, for restart I deleted optimization keywords and added RESTART
      optc045.f34
      INPUT.d12
      output.out

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      • undefined Online
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        aerba Developer
        wrote 19 days ago last edited by
        #3

        Hi,

        Let's try to fix one of these restart issues at a time.

        As you know (I put it here for other readers as well), to restart a FREQCALC calculation we need the RESTART keyword, as below:

        FREQCALC
        RESTART
        END
        

        All keywords related to the calculation of the intensities from the initial job should be kept in the new input as well.

        In order to make this restart work, you need a few files from the previous job to be placed in the scratch folder of the new job: FREQINFO.DAT, fort.13 and fort.9 (to be renamed fort.20 in the new folder).

        As such, I am unable to try to restart your job because I need these three files from the previous run. If you have them you can try to restart and/or send me the files.

        Let's see how this goes.

        Alessandro Erba
        Professor of Physical Chemistry
        Department of Chemistry, University of Torino
        alessandro.erba@unito.it

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        • undefined Online
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          aerba Developer
          wrote 19 days ago last edited by
          #4

          The point that you make about the geometry may also be relevant. Given that your original calculation was also performing a geometry optimization, when you do the restart calculation you must ensure that the geometry specified in the new input is the optimized one from the previous run.

          Alessandro Erba
          Professor of Physical Chemistry
          Department of Chemistry, University of Torino
          alessandro.erba@unito.it

          undefined 1 Reply Last reply 6 days ago
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            job314
            wrote 18 days ago last edited by job314
            #5

            I just go impatient and started the calculation from scratch again... It's about to finish... That has been my general experience with restarts, something goes wrong and it is easier to restart the whole calculation... This is because when I restart - and I just tried that for a different job - SCFOUT calculations become conducting and won't converge anymore whereas if I start form scratch, everything works

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            • undefined Online
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              aerba Developer
              wrote 18 days ago last edited by
              #6

              Whatever works, I guess 😉

              Alessandro Erba
              Professor of Physical Chemistry
              Department of Chemistry, University of Torino
              alessandro.erba@unito.it

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              • undefined Online
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                job314
                wrote 18 days ago last edited by
                #7

                SCFOUT becoming conducting drives me crazy, normal frequency calculation that run perfectly, after restart, becomes conducting and stops converging SCF

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                • undefined Online
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                  job314
                  replied to aerba 6 days ago last edited by
                  #8

                  aerba I do not think this is true now that I have spent so much time restarting. I tried restarting frequency job with the old input (e.g. if I do PREOPTGEOM and it is optimized) and restart normally proceeds. I can take the last coordinate file and do EXTARENAL in the restart but in my experience did not matter, frequency restart always proceeds either way

                  undefined 1 Reply Last reply 3 days ago
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                  • undefined Online
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                    aerba Developer
                    replied to job314 3 days ago last edited by
                    #9

                    job314 Yes, this makes sense now that I think about it. Still, it would be advisable to restart the frequency job from the optimized geometry for one technical - and yet important - reason: the so-called FIXINDEX strategy used in CRYSTAL.

                    In the evaluation of the integrals, a list of interactions to be computed is defined at the beginning of the calculation and kept constant (the list, not the interactions) throughout the calculation to ensure numerical smoothness. This list is generated from the starting geometry in the input. It is better for it to be the optimized one. In many cases this may not be critical but it could lead to numerical issues if the inputed geometry is far from the equilibrium one.

                    Alessandro Erba
                    Professor of Physical Chemistry
                    Department of Chemistry, University of Torino
                    alessandro.erba@unito.it

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                    • undefined Online
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                      job314
                      wrote 3 days ago last edited by
                      #10

                      It makes sense, thank you.

                      1 Reply Last reply
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                      3/10

                      22 May 2025, 15:27

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