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[求助]
VASP计算光学性质，怎么调整能量的步长 已有1人参与
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用vasp计算吸收光谱，INCAR如下： # Basic setup: ISTART = 0 ICHARG = 2 ISPIN = 1 PREC = Accurate ENCUT = 520 ALGO = Normal EDIFF = 1E-05 NELM = 100 ISMEAR = 0 SIGMA = 0.05 ISIF = 2 IBRION = -1 NSW = 0 LCHARG = .TRUE. LWAVE = .TRUE. LELF = .FALSE. LVTOT = .FALSE. LOPTICS = TRUE ！ NEDOS = 2000 CSHIFT = 0.1 ！ NBANDS = 120 ！ 计算的吸收光谱，部分如下： #Energy xx(%) yy(%) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.67800000E-01 0.75959367E+00 0.75969136E+00 0.13560000E+00 0.76050169E+00 0.76061024E+00 0.20330000E+00 0.76167577E+00 0.76177341E+00 0.27110000E+00 0.76391894E+00 0.76400573E+00 0.33890000E+00 0.76675176E+00 0.76686025E+00 0.40670000E+00 0.77025761E+00 0.77038779E+00 0.47450000E+00 0.77446585E+00 0.77454177E+00 0.54230000E+00 0.77931500E+00 0.77940176E+00 0.61000000E+00 0.78484194E+00 0.78493951E+00 这个吸收光谱的能量步长是0.0678eV，怎么调整这个步长到0.03eV？  |
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wangyikeco
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感谢参与，应助指数 +1
wuli_ml: 金币+20, ★★★★★最佳答案, 已解决问的问题 2023-11-25 14:33:07
感谢参与，应助指数 +1
wuli_ml: 金币+20, ★★★★★最佳答案, 已解决问的问题 2023-11-25 14:33:07
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2楼2023-11-24 22:43:50
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大神，增加NEDOS已经可以解决，有时候跑光学性质只有301个点（NEDOS也设置了2000）。 能否帮忙看下这个INCAR，具体啥问题？ Global Parameters ISTART = 1 (Read existing wavefunction, if there) ISPIN = 1 (Non-Spin polarised DFT) ICHARG = 11 (Non-self-consistent: GGA/LDA band structures) LREAL = .FALSE. (Projection operators: automatic) ENCUT = 500 (Cut-off energy for plane wave basis set, in eV) # PREC = Accurate LWAVE = .TRUE. (Write WAVECAR or not) LCHARG = .TRUE. (Write CHGCAR or not) Electronic Relaxation ISMEAR = 0 (Gaussian smearing, metals:1) SIGMA = 0.02 (Smearing value in eV, metals:0.2) NELM = 90 (Max electronic SCF steps) NELMIN = 6 (Min electronic SCF steps) EDIFF = 1E-06 (SCF energy convergence, in eV) Ionic Relaxation NSW = 0 (Max ionic steps) IBRION = -1 (Algorithm: 0-MD, 1-Quasi-New, 2-CG) ISIF = 2 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions) EDIFFG = -1E-02 (Ionic convergence, eV/AA) IVDW = 11 LORBIT = 11 NPAR = 4 ENDOS = 2000 #EMIN =-20 #EMXA =20 NBANDS = 80 LOPTICS = .TRUE. POTIM = 0.05 AMIX = 0.1 BMIX = 0.001 |
3楼2023-11-25 14:31:33
