My Community

Hi,
I am running some calculations using HF but getting an error some few electronic step, here is the error message,

EDWAV: internal error, the gradient is not orthogonal 21 3
EDWAV: internal error, the gradient is not orthogonal 21 3
-2.96911349913808
7.61907223848338
Here are my INCAR and POSCAR files
general:
SYSTEM = TiO(rutile)
ISTART = 1
PREC = N
ENCUT = 500
LHFCALC = .TRUE. ; HFSCREEN = 0.2
ALGO = Damped ; TIME = 0.4
PRECFOCK= N
NSW = 10
IBRION = 2

TiO bulk
1.00000000000000
4.6299999999999999 0.0000000000000000 0.0000000000000000
0.0000000000000000 4.6299999999999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 3.4399999999999999
Ti O
2 4
Direct
-0.0117273392007203 0.0465511851561752 0.0000000000000000
0.4989889400578907 0.4340959298581529 0.5000000000000000
0.2414635626916048 0.3235859217835762 0.0000000000000000
0.8523131717019394 0.1061732199182057 0.5000000000000000
0.7039211617115275 0.4220089250372648 0.0000000000000000
0.2150405030377578 0.7775200234302144 0.5000000000000000

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
For the kpoints I used gamma points for IBZ.

Somebody tell me what could be the problem.

Thanks in advance
Koriro

I think the
NSW = 10
IBRION = 2
not reasonable.
The correct are:
NSW = 0
IBRION = -1
which are Default.