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Solvation model for the plane wave DFT code VASP.
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Issue with optimization with vaspsol with EMIM (EB_K=8.81) #93

Open mjakhar7665 opened 3 months ago

mjakhar7665 commented 3 months ago

Hello everyone!

I am trying to optimize a 2D layer with EMIM (EB_K=8.81). I used the WAVECAR and CONTCAR files from vacuum calculations, but it ended in an error.

I am using VASP 6.3 compiled with the VTST-VASPsol patch. However, I am not using NEB in this calculation.

Could you please look into the attached files and let me know if there are any issues with my compilation or in INCAR?

I also doubt that VTST-VASPsol compiled vasp can be used for just optimization with Vaspsol ?

Thank you!

Thanks optimization.zip

rhennig commented 3 months ago

Your calculation seems to actually run but has trouble converging in the ionic steps.

Your value for SIGMA is unusually small. The default of 0.2 works well for most materials when using the Methfessel-Paxton smearing you have chosen.

Also, we have not seen any issues when combining VTST and VASPsol.

Have you looked at how the structure changes during the ionic relaxations?

Best wishes, Richard

— Richard G. Hennig Professor and Alumni Professor of Materials Science and Engineering Associate Director, Quantum Theory Project Department of Materials Science and Engineering, University of Florida Email: @.**@.> Web: http://hennig.mse.ufl.eduhttp://hennig.mse.ufl.edu/

From: mjakhar7665 @.> Date: Tuesday, May 28, 2024 at 12:18 PM To: henniggroup/VASPsol @.> Cc: Subscribed @.***> Subject: [henniggroup/VASPsol] Issue with optimization with vaspsol with EMIM (EB_K=8.81) (Issue #93) [External Email]

Hello everyone!

I am trying to optimize a 2D layer with EMIM (EB_K=8.81). I used the WAVECAR and CONTCAR files from vacuum calculations, but it ended in an error.

I am using VASP 6.3 compiled with the VTST-VASPsol patch. However, I am not using NEB in this calculation.

Could you please look into the attached files and let me know if there are any issues with my compilation or in INCAR?

I also doubt that VTST-VASPsol compiled vasp can be used for just optimization with Vaspsol ?

Thank you!

Thanks optimization.ziphttps://github.com/henniggroup/VASPsol/files/15472931/optimization.zip

— Reply to this email directly, view it on GitHubhttps://github.com/henniggroup/VASPsol/issues/93, or unsubscribehttps://github.com/notifications/unsubscribe-auth/ACCOT2XXA2Q2DIFNUVQX6J3ZESU3HAVCNFSM6AAAAABINILQ7CVHI2DSMVQWIX3LMV43ASLTON2WKOZSGMZDCNBWGQ2TINI. You are receiving this because you are subscribed to this thread.Message ID: @.***>

mjakhar7665 commented 3 months ago

Thanks for your quick reply ! The structure is not changing too much. As you suggested i tested three calculation with sigma =0.2 and 0.05 and different ismear tag. In all calculation the error is same :-

1) sigma =0.05, Ismear = 1

stress matrix after NEB project (eV)

FORCES: max atom, RMS 2730.502716 1893.660247 FORCE total and by dimension14789.959327 2536.564169 Stress total and by dimension****

EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### E R R R R O O R R ### ### ### E R R R R O O R R ### ### ### EEEEE RRRRRR RRRRRR O O RRRRRR # # # E R R R R O O R R E R R R R O O R R ### ### ### EEEEEEE R R R R OOOOOOO R R ### ### ###
ZBRENT: fatal error in bracketing
please rerun with smaller EDIFF, or copy CONTCAR
to POSCAR and continue
----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----

  1. sigma =0.2, Ismear = 0

    stress matrix after NEB project (eV)

    FORCES: max atom, RMS 722.851723 295.199865 FORCE total and by dimension 2305.584654 596.298736 Stress total and by dimension****

    EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### E R R R R O O R R ### ### ### E R R R R O O R R ### ### ### EEEEE RRRRRR RRRRRR O O RRRRRR # # # E R R R R O O R R E R R R R O O R R ### ### ### EEEEEEE R R R R OOOOOOO R R ### ### ###
    ZBRENT: fatal error in bracketing
    please rerun with smaller EDIFF, or copy CONTCAR
    to POSCAR and continue
    ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----

  2. sigma =0.2, Ismear = 0

stress matrix after NEB project (eV) 3608595.71252 579905.410842436855.81136 579905.410844446828.04748***** 2436855.81136** FORCES: max atom, RMS 129.580243 78.404042 FORCE total and by dimension 612.355143 127.037779 Stress total and by dimension****

EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### E R R R R O O R R ### ### ### E R R R R O O R R ### ### ### EEEEE RRRRRR RRRRRR O O RRRRRR # # # E R R R R O O R R E R R R R O O R R ### ### ### EEEEEEE R R R R OOOOOOO R R ### ### ###
ZBRENT: fatal error in bracketing
please rerun with smaller EDIFF, or copy CONTCAR
to POSCAR and continue
----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----

But the Total energy for all three cases are almost same : 1) -499.99111526 2) -499.97191484 3) -499.99928556

More noticable think is the errors start with "stress matrix after NEB project (eV)". But here i am not doing NEB calculations but the vasp is compiled with VTST and VASPsol. I also attaching one link for this error :- https://www.vasp.at/forum/viewtopic.php?t=19219

Thanks