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
-----------------
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
Why LWAVE not writing WAVECAR file
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- SKM
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Why LWAVE not writing WAVECAR file
Regards
SKM
SKM
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- Global Moderator
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Re: Why LWAVE not writing WAVECAR file
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
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
- SKM
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Re: Why LWAVE not writing WAVECAR file
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
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
Regards
SKM
SKM
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- Global Moderator
- Posts: 314
- Joined: Mon Sep 13, 2021 12:45 pm
Re: Why LWAVE not writing WAVECAR file
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.
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.
- SKM
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Re: Why LWAVE not writing WAVECAR file
Thank you.
I got your point.
Thanks for considering my suggestion.
Regards.
I got your point.
Thanks for considering my suggestion.
Regards.
Regards
SKM
SKM