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
Bandstructure with HSE (2)
Moderators: Global Moderator, Moderator
-
PCS
- Newbie
- Posts: 4
- Joined: Mon Jun 28, 2010 8:05 am
Bandstructure with HSE (2)
Last edited by PCS on Mon Jun 28, 2010 2:18 pm, edited 1 time in total.
-
alex
- Hero Member
- Posts: 583
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
Bandstructure with HSE (2)
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
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
Last edited by alex on Tue Jun 29, 2010 7:15 am, edited 1 time in total.
-
aron
- Newbie
- Posts: 21
- Joined: Mon Sep 11, 2006 1:51 pm
- Location: Bath
- Contact:
Bandstructure with HSE (2)
This has been addressed by admin in the HSE band structure thread: remove NKRED = 2
Last edited by aron on Fri Jul 16, 2010 7:11 am, edited 1 time in total.
-
VASP001
- Jr. Member
- Posts: 72
- Joined: Tue Oct 27, 2009 2:56 pm
- License Nr.: 176, upgraded to paw
- Location: Hefei National Laboratory for Physical Sciences at the Microscale
Bandstructure with HSE (2)
The admin tell you why you setting like that 
Last edited by VASP001 on Sun Mar 11, 2012 1:37 pm, edited 1 time in total.