LRF_COMMUTATOR error in GGA (not HSE) OPTICS calculations
Posted: 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.
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.
, version 5.1 was a pre-release version, it may well be possible that the newest version runs without this error