Error in RESTART of FREQCALC calculation

job314

Alessandro, to prove the point how difficult these restarts are, I copied FREQINFO.DAT from the first frequency calculation, fort.13 unit, and fort.9, renamed fort.20 in the new scratch folder, grabbed the last optc file from the converged geometry optimization. Tried the restart with GUESSP since I am getting conducting state otherwise. Right away I have problems where my old and new vectors via GUESSP are different. why?

INFORMATION FROM INTEGRAL EVALUATION

RESTART FROM A PREVIOUS RUN FOCK MATRIX - DEP ACTIVE
NUMBER OF COUPLE SETS (NEW, OLD, FOUND): 50745 15118 15039
NUMBER OF IRREDUCIBLE G VECTORS : 71990 64543 63141

job314

Alessando, can I send you the files above so you can please try a restart? My restarts end up being conducting state and do not converge

aerba

Yes, please, send me all the files.

aerba

job314 I am running some tests now. I reproduced your "possibly conducting state" problem. Let me try a couple of things.

job314

Whew... At least you got it... It is uncanny how a normally job, aborted, can't be restarted since it can't converge SCF all of a sudden...

aerba

Hi,

I have run some calculations on your case following my step-by step recipe (as described at https://forum.crystalsolutions.eu/post/339, which I have now edited to include the intensity step), and the restart now works just fine (i.e. without the annoying "possibly conducting state", and with a nice convergence of the further SCFs upon restart).

This is what I did:

I took the optimized geometry from your original output file and I created a new input file for a single-point calculation. I ran it and obtained the wavefunction external file (i.e. fort.9 unit);
I prepared an input file to run the harmonic frequency calculation, I ran it and I killed it in the middle of the construction of the Hessian. From this incomplete frequency calculation, I obtained the FREQINFO.DAT file and the external unit with the density matrix, i.e. fort.13 unit;
I prepared an input file to restart the frequency calculation and provided the FREQINFO.DAT and fort.13 files from the previous step and the fort.9 (renamed as fort.20) from the first step, and ran it. The calculation of the Hessian restarted correctly, with the new SCFs converging nicely (see the attached SCFOUT.LOG file). I then stopped the calculation not to use too much compute power on my cluster.

If you follow this step-by-step process you'll be able to safely restart your frequency calculations.

Hope this helps,

PeterRemoto

Hey, just to add onto this, I'm getting a similar error where the SCF won't wouldn't converge upon restart - but only occurs with certain structures.
When I do with the restart with CRYSTAL17, it works perfectly - it's odd that it only happens on restart because when I lower the criteria, it doesn't need a restart and completes the calculation - but I can't keep lowering the tolerance criteria when I encounter this issue.

CRYSTAL17 succesful restart:
BLACTO_PBE_D3_AhTZVP_FREQ_4_4-53910034 - CRYSTAL17 success..out
CRYSTAL23 unsucessful restart + SCFOUT:
BLACTO_PBE_D3_AhTZVP_FREQ_4_4-53437836.out
SCFOUT.LOG

Any ideas around this?

I've also included a plot of the DETOT from the SCFOUT.LOG files - where the successful one was from CRYSTAL17

The then rest from CRYSTAL23
detot_vs_cycle_CRYSTAL23_FAIL_CYC0tomax.png

Our HPC platform provider said it was not an issue on their end and advised to seek support from the CRYSTAL team. Just to add on, our HPC platform provider also said I can't use the CRYSTAL17 anymore because they can't build the architecture on their new upgrade which, honestly, I don't really understand why.

Happy to discuss,
Peter

aerba

Hi,

By the looks of it, it may be due to some mismatch in the restart units. I am happy to run some tests. Could you share your input files for this case?

PeterRemoto

Sure, I've uploaded the files input files in this link because it exceeded the file size limit to upload them in this comment:
https://otagouni-my.sharepoint.com/:f:/g/personal/rempe782_student_otago_ac_nz/EmtG3VsEJYJArghuK_IF1x0BvJNBiYsE1mrbQELFWOE1-A?e=NhXhQs

Used the same inputs (.d12, fort.9, fort.13, fort.20, FREQINFO.DAT) for to do the frequency calculation restarts for CRYSTAL17 and 23

Thanks heaps

job314

aerba said in Error in RESTART of FREQCALC calculation:

Hi,

I have run some calculations on your case following my step-by step recipe (as described at https://forum.crystalsolutions.eu/post/339, which I have now edited to include the intensity step), and the restart now works just fine (i.e. without the annoying "possibly conducting state", and with a nice convergence of the further SCFs upon restart).

This is what I did:

I took the optimized geometry from your original output file and I created a new input file for a single-point calculation. I ran it and obtained the wavefunction external file (i.e. fort.9 unit);

I prepared an input file to run the harmonic frequency calculation, I ran it and I killed it in the middle of the construction of the Hessian. From this incomplete frequency calculation, I obtained the FREQINFO.DAT file and the external unit with the density matrix, i.e. fort.13 unit;

I prepared an input file to restart the frequency calculation and provided the FREQINFO.DAT and fort.13 files from the previous step and the fort.9 (renamed as fort.20) from the first step, and ran it. The calculation of the Hessian restarted correctly, with the new SCFs converging nicely (see the attached SCFOUT.LOG file). I then stopped the calculation not to use too much compute power on my cluster.

If you follow this step-by-step process you'll be able to safely restart your frequency calculations.

Hope this helps,

thank you and I am trying to do that