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大力2010

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[求助] 请教高手，我计算能带反折叠，这样设置可以吗？

请教高手，我的是掺杂体系（共152个原子），掺杂了一个Ce原子，我先计算计算体系的能带，在计算能带反折叠  ，INCAR这样设置吗：
                     Global Parameters
ISTART =  1          (Read existing wavefunction; if there)
# ISPIN =  2          (Spin polarised DFT)
# ICHARG =  11       (Non-self-consistent: GGA/LDA band structures)
LREAL  = .FALSE.    (Projection operators: automatic)
# ENCUT  =  400       (Cut-off energy for plane wave basis set, in eV)
PREC =  Normal    (Precision level)
LWAVE  = .TRUE.       (Write WAVECAR or not)
LCHARG = .TRUE.       (Write CHGCAR or not)
ADDGRID= .TRUE.       (Increase grid; helps GGA convergence)
# LVTOT  = .TRUE.    (Write total electrostatic potential into LOCPOT or not)
# LVHAR  = .TRUE.    (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT =          (No. of electrons: charged cells; be careful)
# LPLANE = .TRUE.    (Real space distribution; supercells)
# NPAR = 4          (Max is no. nodes; don't set for hybrids)
# NWRITE = 2          (Medium-level output)
# KPAR = 2          (Divides k-grid into separate groups)
# NGX = 500       (FFT grid mesh density for nice charge/potential plots)
# NGY = 500       (FFT grid mesh density for nice charge/potential plots)
# NGZ = 500       (FFT grid mesh density for nice charge/potential plots)

Electronic Relaxation
ISMEAR =  0          (Gaussian smearing; metals:1)
SIGMA  =  0.05       (Smearing value in eV; metals:0.2)
NELM =  60          (Max electronic SCF steps)
NELMIN =  6          (Min electronic SCF steps)
EDIFF  =  1E-08       (SCF energy convergence; in eV)
# GGA  =  PS          (PBEsol exchange-correlation)

Ionic Relaxation
NSW =  100       (Max ionic steps)
IBRION =  2          (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF =  2          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02       (Ionic convergence; eV/AA)
# ISYM =  2          (Symmetry: 0=none; 2=GGA; 3=hybrids)

KPOINTS这样设置可以吗：

KPT-Resolved Value to Generate K-Mesh: 0.030
0
Gamma
5 1 3
0.0  0.0  0.0

我的主机是 20核的，我用了18核进行计算，计算了半个多月了，为什么没结果？  是不是还需要设置并行计算，怎样并行？设置： NPAR=2  或 4 ？ KPAR = 1 ？

求大神指点

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