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Dear All,

I would like to ask about using WAVECAR for these cases:

1- Changing LREAL=Auto/FALSE, is it possible to start a calculation with LREAL=.FALSE. using a wavecar and contcar from a run with LREAL=A ?

2- For frequency calculation, if I fixed some atoms and used IBRION=5, POTIM=0.015,NFREE=2, EDIFF=E-8, PREC=Acc, LREAL=F.
Is it possible to start this calculation with wavecar and contcar from the normal run with (IBRION=2, POTIM=0.2,NFREE=Default, EDIFF=E-5, PREC=Acc,LREAL=A)? to start with the converged wavecar and control the strating magnetic configuration.

3-Generally, when can we continue with a wavecar and when is it not possible?


Many thanks in advance

Dear IBRAHIM,

1) A WAVECAR file written in a calculation with LREAL = .FALSE. can be read in a calculation with LREAL = .TRUE./Auto.
2) I am not quite sure I understood your question. What you are describing is possible, i.e. the code will be able to continue the execution.
3) If the WAVECAR is not compatible with the calculation you are trying to run you will see a warning or an error in the standard output.

Thank you very much Alexey.tal.

1)OK, because when I try optical properties with LREAl=A and hybrid functional, I got error that it is not supported.
So, I use LREAL=False with a wavecar from the hybrid run of lreal=A.
2) OK.
3)Thanks that is the most important, because some times I would restart with a wavecar, so I will have this point in account.

Best regards,
Ibrahim