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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？
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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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swimworm
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2楼2024-03-09 23:03:03
