Error when doing HSE calculations
Posted: Sun Dec 15, 2013 4:15 pm
Hello,
When I was running HSE06 calculations for UTB systems, I use INCAR like
PREC = Normal
LORBIT = 11;
ENCUT = 300
NELM = 5
ISMEAR = 1; SIGMA = 0.2;
EDIFF = 1E-5
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
PRECFOCK = Low #Normal
For small size of UTB, I get converged results, but for bigger system,
I always obtain following errors.
Do anyone have similar problem? Any suggestions how to solve this problem?
DMP: 3 -0.821264725950E+02 -0.17324E+00 -0.63021E-01 192 0.787E-01 0.206E+00
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
EDWAV: internal error, the gradient is not orthogonal 4 1
-13.8700625539540
EDWAV: internal error, the gradient is not orthogonal 4 1
-31.4662751002049
EDWAV: internal error, the gradient is not orthogonal 4 1
EDWAV: internal error, the gradient is not orthogonal 4 1
-30.8214968297265
-30.9955175011011
EDWAV: internal error, the gradient is not orthogonal 4 1
-40.3578340930464
EDWAV: internal error, the gradient is not orthogonal 4 1
EDWAV: internal error, the gradient is not orthogonal 4 1
EDWAV: internal error, the gradient is not orthogonal 4 1
-25.1953289763176
-22.8598439558690
-41.6013680730054
When I was running HSE06 calculations for UTB systems, I use INCAR like
PREC = Normal
LORBIT = 11;
ENCUT = 300
NELM = 5
ISMEAR = 1; SIGMA = 0.2;
EDIFF = 1E-5
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
PRECFOCK = Low #Normal
For small size of UTB, I get converged results, but for bigger system,
I always obtain following errors.
Do anyone have similar problem? Any suggestions how to solve this problem?
DMP: 3 -0.821264725950E+02 -0.17324E+00 -0.63021E-01 192 0.787E-01 0.206E+00
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
EDWAV: internal error, the gradient is not orthogonal 4 1
-13.8700625539540
EDWAV: internal error, the gradient is not orthogonal 4 1
-31.4662751002049
EDWAV: internal error, the gradient is not orthogonal 4 1
EDWAV: internal error, the gradient is not orthogonal 4 1
-30.8214968297265
-30.9955175011011
EDWAV: internal error, the gradient is not orthogonal 4 1
-40.3578340930464
EDWAV: internal error, the gradient is not orthogonal 4 1
EDWAV: internal error, the gradient is not orthogonal 4 1
EDWAV: internal error, the gradient is not orthogonal 4 1
-25.1953289763176
-22.8598439558690
-41.6013680730054