HSE xc error: internal error, the gradient is not orthogonal
Posted: Mon Feb 15, 2010 5:53 am
I am doing a scf calculation on a orthorhombic crystal using HSE exchange-correlation. Here is my tag setting:
NSW = 0
ISTART = 1
IBRION = -1
ISIF = 2
ISPIN = 2
MAGMOM = 8*0 8*4.5 24*0
NELM = 20
ENCUT = 400.0
EDIFF = 1.E-04
ISMEAR = 0
SIGMA = 0.1
LREAL = Auto
LHFCALC = .TRUE.
HFSCREEN = 0.2
TIME = 0.4
ALGO = All
LPLANE = .TRUE.
ENCUTFOCK=0
NKRED=2
After 17 steps, it stopped to continue and got stuck. The msg is:
EDWAV: internal error, the gradient is not orthogonal 1
I am not sure what caused this.
Thanks in advance.
NSW = 0
ISTART = 1
IBRION = -1
ISIF = 2
ISPIN = 2
MAGMOM = 8*0 8*4.5 24*0
NELM = 20
ENCUT = 400.0
EDIFF = 1.E-04
ISMEAR = 0
SIGMA = 0.1
LREAL = Auto
LHFCALC = .TRUE.
HFSCREEN = 0.2
TIME = 0.4
ALGO = All
LPLANE = .TRUE.
ENCUTFOCK=0
NKRED=2
After 17 steps, it stopped to continue and got stuck. The msg is:
EDWAV: internal error, the gradient is not orthogonal 1
I am not sure what caused this.
Thanks in advance.