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limaojlu

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注册: 2008-05-08
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专业: 半导体物理

[交流] 【求助】请教大家：利用杂化泛函计算固体电子结构的问题。

在VASP5.2中利用杂化泛函算氧化硅的静态计算, 按照手册的说明一般先是做正常的DFT计算然后再做，得到WAVECAR后再做杂化泛函计算。当我做杂化计算时总出错：提示是：
running on 8 nodes
distr:  one band on 1 nodes, 8 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  2 types and 9 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
   N    E                   dE          d eps    ncg    rms       ort
internal error in FOCK_ACC: number of k-points incorrect       14
      100          2          2          2
internal error in FOCK_ACC: number of k-points incorrect       14
      100          2          2          2
internal error in FOCK_ACC: number of k-points incorrect       14
      100          2          2          2
internal error in FOCK_ACC: number of k-points incorrect       14
      100          2          2          2
internal error in FOCK_ACC: number of k-points incorrect       14
      100          2          2          2
internal error in FOCK_ACC: number of k-points incorrect       14
      100          2          2          2
internal error in FOCK_ACC: number of k-points incorrect       14
      100          2          2          2
internal error in FOCK_ACC: number of k-points incorrect       14
      100          2          2          2

从提示看是不是我的K网格选择有问题，我选用的是5x5x4的MP取点，这个K点的选取在做正常DFT计算中，没有问题的。这里14应该是指不可约的K点数目，我查看了OUTCAR, 但是用于杂化泛函处理的K点有100个。

大家有没有做过类似计算的经验啊，谢谢指教啊。

下面是我的INCAR和KPOINTS

....................................
SYSTEM = SiO2-Primitive Cell

Start parameter for this run:
ISTART = 1
ICHARG = 2
NWRITE = 2
ISPIN = 2

Electronic Relaxation
ENCUT = 540
NELM = 100
EDIFF = 1E-05
LREAL = .FALSE.

Ionic Relaxation
EDIFFG = -0.03 Stopping-Criterion for IOM (HF-FORCE)
NSW = 0
IBRION = -1
ISIF = 2
POTIM = 0.5

LHFCALC = .TRUE.
HFSCREEN = 0.2
NBANDS = 40
ALGO = All
TIME = 0.4
ENCUTFOCK = 0
NKRED = 2

DOS related values:
ISMEAR = 0
SIGMA = 0.1

Write flags
LWAVE = .TRUE.
LCHARG = .TRUE.
...............................................
Auto
0
M-K
5 5 4
0 0 0

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