My Community

For the KPOINTS given belowI have calculated wirh vasp5.2 the eigenalues usind LDA + u without any problems. Then I switched t0 HSE ussing the preconverged CHGCAR and WAVECAR. But I get always the follwoing error:

internal error in FOCK_ACC: number of k-points incorrect 8
8 2 2 2
internal error in FOCK_ACC: number of k-points incorrect 8
8 2 2 2
internal error in FOCK_ACC: number of k-points incorrect 8
8 2 2 2

Below I send the POSCAR file, KPOINT and the two INCAR files.
KPOINTS
Automatically generated mesh
11
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.50000000000000 0.00000000000000 0.00000000000000 1
0.00000000000000 0.50000000000000 0.00000000000000 1
0.50000000000000 0.50000000000000 0.00000000000000 1
0.00000000000000 0.00000000000000 0.50000000000000 1
0.50000000000000 0.00000000000000 0.50000000000000 1
0.00000000000000 0.50000000000000 0.50000000000000 1
0.50000000000000 0.50000000000000 0.50000000000000 1
0.1 0 0 0
0 0.1 0 0
0 0 0.1 0
POSCAR
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.2499924004287104 0.7500075995712896 0.5000000000000000
0.7500888174859800 -0.0000236130249797 0.7500888174859800
0.5000000000000000 0.2499924004287104 0.7500075995712896
0.2499924004287104 0.5000000000000000 0.7500075995712896
-0.0000236130249797 0.7500888174859800 0.7500888174859800
0.2510405622817513 0.0000663115827029 0.0000663115827029
0.7489594377182487 0.9999336884172971 0.9999336884172971
0.0000663115827029 0.2510405622817513 0.0000663115827029
0.5000861560078043 0.2502370326706188 0.9999906200729822
0.2502370326706188 0.5000861560078043 0.9999906200729822
0.7497629673293812 0.4999138439921957 0.0000093799270177
0.9999336884172971 0.7489594377182487 0.9999336884172971
0.4999138439921957 0.7497629673293812 0.0000093799270177
0.0000663115827029 0.0000663115827029 0.2510405622817513
0.5000861560078043 0.9999906200729822 0.2502370326706188
0.2499566022678886 0.2499566022678886 0.2499566022678886
0.7500565857793374 0.2499334778366941 0.2499334778366941
0.9999906200729822 0.5000861560078043 0.2502370326706188
0.5000018948954491 0.5000018948954491 0.2500397654993974
0.2499334778366941 0.7500565857793374 0.2499334778366941
0.7500665221633059 0.7500665221633059 0.2499434142206626
0.2502370326706188 0.9999906200729822 0.5000861560078043
0.7497629673293812 0.0000093799270177 0.4999138439921957
0.9999906200729822 0.2502370326706188 0.5000861560078043
0.5000018948954491 0.2500397654993974 0.5000018948954491
0.2500397654993974 0.5000018948954491 0.5000018948954491
0.7499602345006026 0.4999981051045510 0.4999981051045510
0.0000093799270177 0.7497629673293812 0.4999138439921957
0.4999981051045510 0.7499602345006026 0.4999981051045510
0.9999336884172971 0.9999336884172971 0.7489594377182487
0.4999138439921957 0.0000093799270177 0.7497629673293812
0.2499334778366941 0.2499334778366941 0.7500565857793374
0.7500665221633059 0.2499434142206626 0.7500665221633059
0.0000093799270177 0.4999138439921957 0.7497629673293812
0.4999981051045510 0.4999981051045510 0.7499602345006026
0.2499434142206626 0.7500665221633059 0.7500665221633059
0.7500433977321114 0.7500433977321114 0.7500433977321114

INCAR(2)
# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = Nickel oxide PBE

PREC = Accurate
ENCUT = 500.000
IBRION = -1
NSW = 0
ISYM = 0
ALGO = Damped
LHFCALC = .TRUE.
HFSCREEN = 0.3
AEXX = 0.25
TIME = 0.3
NELM = 250
ENCUTFOCK = 0
NKRED = 2
NELMIN = 2
EDIFF = 1.0e-02
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
ISPIN = 2
MAGMOM = 16*1 16*-1 32*0
NEDOS = 2000
NBANDS = 464
INIWAV = 1
ISTART = 1
ICHARG = 1
LORBIT = 11
LMAXFOCKAE = 4
LOPTICS = .TRUE.
NPAR = 32
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
RWIGS = 1.275 1.245 1.368

INCAR (1)
# DOS input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = Nickel oxide dotiert mit Cu LDA+U

PREC = ACCURATE
ENCUT = 500.000
IBRION = 2
NSW = 0
ISIF =0
IALGO = 48
NELM = 150
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.01
VOSKOWN = 1
NBLOCK = 1
ISPIN = 2
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 2 -1
LDAUU = 8 8 0
LDAUJ = 1 1 0
MAGMOM = 16*1 16*-1 32*0
LMAXMIX = 4
INIWAV = 1
ISTART = 0
ICHARG = 2
LORBIT = 11
NPAR = 32
NBANDS = 464
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
NEDOS = 2000
ISMEAR = 0
SIGMA = 0.1
LREAL = .TRUE.
RWIGS = 1.275 1.245 1.368

Hmm, it looks like there are different k-point sets around. Maybe there is a different treatment of the k-mesh in DFT(+U) and hybrid calculations?!

I'm not sure if the following would work: Take the k-point set from the HSE OUTCAR (somewhere at the beginning) and modify the KPOINTS file of your LDA+U calculation accordingly. You have to convince VASP to calculate with the HSE kpoint set.

Again, just my guess.

Hth

alex

This has been addressed by admin in the HSE band structure thread: remove NKRED = 2

The admin tell you why you setting like that