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江山2010

木虫 (小有名气)

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注册: 2010-07-17
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专业: 凝聚态物性 II ：电子结构

[求助] hse06出错

最近我在做hse06计算带隙，但是总是出错
INCAR:
  LPLANE = TRUE

NPAR = 32
IALGO  = 58
IBRION =-1

NSW = 1
ISMEAR = 0
SIGMA  = 0.05
POTIM = 0.5

PREC = Medium
EDIFF  = 1E-5
EDIFFG = -1E-2
ISPIN  = 2
LREAL  = A
ISYM = 0

###HSE
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = All
TIME = 0.4
ENCUTFOCK = 0
NKRED = 2
#####

LWAVE  = F
LCHARG = F
NWRITE = 1

kpoints：
Input
1
Ronkhorst-Pack
0.  0.  0. 1.0
出错日志：
running on 32 nodes
distr:  one band on 1 nodes, 32 groups
vasp.5.2.2 15Apr09 gamma-only
POSCAR found type information on POSCAR  C  N  H  Fe
POSCAR found :  4 types and 33 ions
LDA part: xc-table for Pade appr. of Perdew

-----------------------------------------------------------------------------
|                                                                            |
|          W W AA RRRRR N N  II  N N GGGG !!!          |
|          W W A  A R R  NN N  II  NN N  G G  !!!          |
|          W W  A A  R R  N N  N  II  N N  N  G    !!!          |
|          W WW W  AAAAAA  RRRRR N  N N  II  N  N N  G  GGG !          |
|          WW  WW  A A  R R N NN  II  N NN  G G             |
|          W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    Your generating k-point grid is not commensurate to the symmetry    |
|    of the lattice.  This can cause slow convergence with respect       |
|    to k-points for HF type calculations                                  |
|    suggested SOLUTIONS:                                                 |
|    ) if not already the case, use automatic k-point generation          |
|    ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
|                                                                            |
-----------------------------------------------------------------------------

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          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1
         1          2          2          2
internal error in FOCK_ACC: number of k-points incorrect          1

望高手能帮我解决一下！

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