LRF_COMMUTATOR error in GGA (not HSE) OPTICS calculations

Message

dhfphysics · #1 Post by **dhfphysics** » Tue Nov 02, 2010 6:48 am

I am running VASP 5.1
Whenever I run an optics calculation (LOPTICS = .TRUE.) with GGA, I get many (thousands) of error messages when the optics calculations are performed, such as:
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthogonal to |phi(0)> (4.961309141293668E-016,1.396442841559117E-002)
I do not get this error when I run with HSE06 calculations.

The only reference on the forum with this error message involves gamma-point only code. I am not using a gamma-point only compilation, and I have generally have a Gamma centered grid, such as 4x4x4.

The problem is independent of NEDOS, or anything else as far as I can tell. I have not tried LDA.

The shape of the Im epsilon(omega) curves for the GGA and HSE06 calculations that I obtain are similar, so I assume the error is not too large.

I appreciate any help.

#2 Post by **admin** » Wed Nov 03, 2010 9:53 am

please first of all check if this behaviour persists in the latest release (vasp.5.2.

, version 5.1 was a pre-release version, it may well be possible that the newest version runs without this error

samar_fawzy · #3 Post by **samar_fawzy** » Wed Jun 29, 2022 9:01 am

Can someone kindly advise the solution to this problem? I am using VASP 5.4

#4 Post by **fabien_tran1** » Wed Jun 29, 2022 9:05 am

Hi,

Can you please upload a zip file of the input files (INCAR, POSCAR, KPOINTS).

My Community