Does anyone know anything about this problem? This error message has been mentioned elsewhere on the forums, but I haven't seen any solutions. The problem seems to be related to the optimization of the subspace rotation matrix.
Here is the end of stdout:
Here is my INCAR:entering main loop
N E dE d eps ncg rms ort
DAV: 1 0.618617185026E+04 0.61862E+04 -0.25280E+05 400 0.104E+03
DAV: 2 0.158034666741E+04 -0.46058E+04 -0.38839E+04 400 0.300E+02
DAV: 3 0.637788802584E+03 -0.94256E+03 -0.83663E+03 400 0.126E+02
DAV: 4 0.515718555323E+03 -0.12207E+03 -0.11643E+03 400 0.486E+01
DAV: 5 0.500147332378E+03 -0.15571E+02 -0.15006E+02 400 0.168E+01
EDWAV: internal error, the gradient is not orthogonal 1 1
2.923204711949180E-004
SYSTEM = defect
ISTART = 0
ISMEAR = 0
SIGMA = 0.1
LWAVE = .FALSE.
LREAL = Auto
NSW = 100
IBRION = 1
EDIFFG = -0.02
ENCUT = 400
LCHARG = .TRUE.
LVTOT = .TRUE.
LVHAR = .TRUE.
ISPIN = 2
NELM = 200
LHFCALC = .TRUE. ; HFSCREEN = 0.2
ALGO = Damped; TIME = 0.4
PRECFOCK = Normal ! used PRECFOCK = Normal for high quality calculations
NELECT = 498
<span class='smallblacktext'>[ Edited ]</span>