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
Moderators: Global Moderator, Moderator
-
ynwu
HSE xc error: internal error, the gradient is not orthogonal
Last edited by ynwu on Mon Feb 15, 2010 5:53 am, edited 1 time in total.
-
VASP001
- Jr. Member
- Posts: 72
- Joined: Tue Oct 27, 2009 2:56 pm
- License Nr.: 176, upgraded to paw
- Location: Hefei National Laboratory for Physical Sciences at the Microscale
HSE xc error: internal error, the gradient is not orthogonal
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 !
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 !
Last edited by VASP001 on Fri Apr 02, 2010 2:09 pm, edited 1 time in total.