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HSE xc error: internal error, the gradient is not orthogonal

Posted: Mon Feb 15, 2010 5:53 am
by ynwu
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.

HSE xc error: internal error, the gradient is not orthogonal

Posted: Fri Apr 02, 2010 2:09 pm
by VASP001
CALLMPI( M_sum_d(WDES%COMM_INB, DORT, 1))
IF (ABS(DORT)>1E-4) THEN
WRITE(*,*) 'EDWAV: internal error, the gradient is not orthogonal',NP,DORT
STOP
ENDIF.

YOU had better to look this subprogram called 'rot.F',It maybe the direction of search met the problem .And changing the arithmetic may help you !