Error when doing HSE calculations
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Error when doing HSE calculations
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
Last edited by tanyaohua on Sun Dec 15, 2013 4:15 pm, edited 1 time in total.
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- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Error when doing HSE calculations
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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VASP