My Community

hi
i have this following INCAR file

PREC = Accurate
NPAR=8
IBRION = 1
ISIF = 2
ENCUT = 420
EDIFF = 1.0e-05
EDIFFG = -0.070
IVDW = 11
ISMEAR = -1; SIGMA = 0.05; POTIM = 0.1
IALGO = 48
LREAL = Auto
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISTART = 1
ISYM = 1
IMIX = 4
AMIX = 0.4
AMIN = 0.01
#SYMPREC = 1e-05
NSW=500
NELM=120
#NBANDS = 288
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My query is, though the energy and force convergence not finished in this run (within wall time) but, cant I expect the WAVECAR be written at every CONTCAR file updated step?
in my run, WAVECAR not written
Regards

Hi,

If your calculation doesn't finish within the wall time limit you can stop it by creating a STOPCAR file, which will interrupt the execution and save the WAVECAR file.

Best,
Alexey

Thank you for the reply.
based on this add-on questions arise.

1. If STOPCAR file already exists in the working folder, then VASP run would stop at immediate next ionic step [assuming i used LSTOP = .TRUE.]. Then what is the use, if the run supposed to continue for further ionic steps?

2. Or do you mean i should keep watching/be alert if wall time approaching and then create the file in the folder?

Either case, its tricky to take action in such situation.
My original question re-phrased as "Why WAVECAR file is not written/updated after completion of each ionic step?" if this feature is not part of VASP run due to time consumed at each update, then an optional tag may be helpful to update the WAVECAR after N number of ionic steps, as per user desire. the WAVECAR and the corresponding CONTCAR, CHGCAR be saved with specific file names.
Am i clear to you?

Regards

1. Correct. When VASP encounters the STOPCAR file, it interrupts the execution and deletes STOPCAR.
2. In principle, NSW should be set such that the calculation finishes within the given time limit, so that one shouldn't need to pay special attention.

Thank you for your suggestion, we will consider an additional flag for updating WAVECAR every N steps.

Thank you.
I got your point.
Thanks for considering my suggestion.
Regards.