[CP2K-user] [CP2K:20222] Reftraj

[Krack Matthias]

Dear Nandana

you can try to reduce the number of common iteration levels<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/RESTART.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.PRINT.RESTART.COMMON_ITERATION_LEVELS> for the SCF restart file print key to 1 to avoid that the restart file is overwritten after each step:


      &PRINT

        &RESTART

          ADD_LAST NUMERIC

          BACKUP_COPIES 0

          COMMON_ITERATION_LEVELS 1

          LOG_PRINT_KEY

          &EACH

            MD 1

            JUST_ENERGY 1

          &END EACH

        &END RESTART

      &END PRINT

LOG_PRINT_KEY will print an information to the CP2K output when a restart file is written and thus it helps to trace what is going on.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nandana Pal Chowdhury <nandanapalchowdhury at gmail.com>
Date: Monday, 20 May 2024 at 11:52
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20219] Reftraj
Hi,

I have a set of configs from a previously run AIMD trajectory. I want to calculate the energy for each snap, and have used reftraj for the same. The input file I provide below is one without surface dipole correction. I aim to generate restart wavefunctions and use them further for calculations with dipole correction. This idea works fine in single-point calculations.

However, in reftraj, I will need wavefunctions for each step I have provided. However, on running the input file, I am getting one - which I am guessing is happening because the file is being rewritten each time. Is there some way I can print the restart wavefunction for all 4 steps in the traj file?

Ps: Kindly ignore the vdw section

Thanks,
Nandana
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f0bf675c-b782-4a3f-a660-824d0b0f3a83n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/f0bf675c-b782-4a3f-a660-824d0b0f3a83n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827CDF69298B09DE868B3C8F4EA2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240521/97b04ad6/attachment-0001.htm>