Just get rid of NELM in your INCAR, the error message should go away then.
The reason for this behavior is explained as follows. When you set RPAFORCE = .TRUE. and ALGO = RPAR|ACFDTR you do essentially an G0W0R calculation, because the density matrix is needed for the computation of the RPA forces.
However, if VASP finds a value of NELM in the INCAR, it assumes you want to perform an G[NELM]W0 calculation (which isn't implemented for RPA forces), so it drops the error.
I admit, the tutor message is shown very late and is also somewhat confusing. I am going to change that including the error message. It has to be shown earlier in the run and should be much clearer for the user. Thank you for pointing this out and submitting the error report.
Furthermore, there as some missing features in vasp-6.2 that you are requesting and I wouln't set due to the following reasons:
- ISIF=4 is not implemented, only ISIF=2 (so there is no need to set it at all for RPA forces in version 6.2 and older)
- MAGMOM for ISPIN=0 is ignored and ISPIN=0 is default, I wouldn't set either of these tags.
- KPAR is not supported for low-scaling GW computations.
Also, for 2x2x2 k-points, the job finished with 16 mpi-ranks within 10 minutes without any performance flags set in the INCAR.
- get rid of LOPTICS and LPEAD. The WAVEDER is not really helping here to reach convergence.
As an example, I used following INCAR file to reach convergence with 2x2x2 k-points:
Code: Select all
SYSTEM = RPA geometry optimization
ISMEAR = 0 ! Gaussian smearing
SIGMA = 0.05 ! Width of the smearing in eV
!----- RPA from https://www.nersc.gov/assets/Uploads/VASP-Webinar-RPA.pdf
ALGO = ACFDTR
NOMEGA = 16 ! converged to 2meV
PRECFOCK = NORMAL
LRPAFORCE = .TRUE.
!----- Ionic Relaxation
NSW = 10 ! Number of ionic steps
IBRION = 2 ! (1) RMM-DIIS (2) CG
POTIM = 0.1 ! Reduce trial step
EDIFF = 1E-08 ! Break electronic loop
EDIFFG = 1E-07 ! break ionic loop
The logfile is in the attachment:
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