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标题: 锐钛矿相的TiO2的能带计算图与文献不同求助 [打印本页]

作者
Author: zhongxj2020 时间: 2020-2-16 11:56
标题: 锐钛矿相的TiO2的能带计算图与文献不同求助
我计算的锐钛矿相的TiO2的能带图和文献相差好多，主要是不理解我计算的能带偏离费米面很远的地方还有，而文献上就分布在费米面上下-10-10的距离，而我计算的在-30多和-50多还有，我这样的计算结果正确吗？应该怎么办？恳请各位大神指点。上传我计算的KPOINTS和INCAR文件。恳请大神帮我看看：
K-Path Generated by VASPKIT.
20
Line-Mode
Reciprocal
0.0000000000 0.0000000000 0.0000000000    GAMMA
0.0000000000 0.0000000000 0.5000000000    X

0.0000000000 0.0000000000 0.5000000000    X
0.2500000000 0.2500000000 0.2500000000    P

0.2500000000 0.2500000000 0.2500000000    P
0.0000000000 0.5000000000 0.0000000000    N

0.0000000000 0.5000000000 0.0000000000    N
0.0000000000 0.0000000000 0.0000000000    GAMMA

0.0000000000 0.0000000000 0.0000000000    GAMMA
0.5000000000 0.5000000000  -0.5000000000    M

0.5000000000 0.5000000000  -0.5000000000    M
0.2882989193 0.7117010807  -0.2882989193    S

  -0.2882989193 0.2882989193 0.2882989193    S_0
0.0000000000 0.0000000000 0.0000000000    GAMMA

0.0000000000 0.0000000000 0.5000000000    X
  -0.0765978387 0.0765978387 0.5000000000    R

0.5000000000 0.5000000000  -0.0765978387    G
0.5000000000 0.5000000000  -0.5000000000    M

Global Parameters
  2 SYSTEM = primitive TiO2
  3 ISTART =  1          (Read existing wavefunction; if there)
  4 # ISPIN =  2          (Spin polarised DFT)
  5 ICHARG =  11       (Non-self-consistent: GGA/LDA band structures)
  6 LREAL  = .FALSE.    (Projection operators: automatic)
  7 # ENCUT  =  400       (Cut-off energy for plane wave basis set, in eV)
  8 PREC =  ACCURATE    (Precision level)
  9 LWAVE  = .TRUE.       (Write WAVECAR or not)
10 LCHARG = .TRUE.       (Write CHGCAR or not)
11 ADDGRID= .TRUE.       (Increase grid; helps GGA convergence)
12 # LVTOT  = .TRUE.    (Write total electrostatic potential into LOCPOT or not)
13 # LVHAR  = .TRUE.    (Write ionic + Hartree electrostatic potential into LOCPOT or not)
14 # NELECT =          (No. of electrons: charged cells; be careful)
15 # LPLANE = .TRUE.    (Real space distribution; supercells)
16 # NPAR = 4          (Max is no. nodes; don't set for hybrids)
17 # NWRITE = 2          (Medium-level output)
18 # KPAR = 2          (Divides k-grid into separate groups)
19 # NGX = 500       (FFT grid mesh density for nice charge/potential plots)
20 # NGY = 500       (FFT grid mesh density for nice charge/potential plots)
21 # NGZ = 500       (FFT grid mesh density for nice charge/potential plots)
22
23 Electronic Relaxation
24 ISMEAR =  0          (Gaussian smearing; metals:1)
25 SIGMA  =  0.05       (Smearing value in eV; metals:0.2)
26 NELM =  60          (Max electronic SCF steps)
27 NELMIN =  6          (Min electronic SCF steps)
28 EDIFF  =  1E-05       (SCF energy convergence; in eV)
29 # GGA  =  PS          (PBEsol exchange-correlation)
30
31 Ionic Relaxation
32 NSW =  0          (Max ionic steps)
33 IBRION =  2          (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
34 ISIF =  3          (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
35 EDIFFG = -1E-02       (Ionic convergence; eV/AA)
36 # ISYM =  2
37 NEDOS = 2000          (Symmetry: 0=none; 2=GGA; 3=hybrids)
38 LORBIT = 11

作者
Author: 卡开发发 时间: 2020-2-16 16:17
1、高对称点路径有差异，但哪个是对的我也不能明确，也许分别用了原胞或单胞。锐钛矿应该是很典型的体系，找一下文献确定一下应该不难。
2、能带的范围也许文献就只花了-10~10这个范围的，也许是没有和你一样采用半芯态赝势，使用半芯态的赝势一般而言能够得到更可靠的结果，绘制的时候一般不需要把这些深能级画出来。

作者
Author: zhongxj2020 时间: 2020-2-20 00:46

卡开发发发表于 2020-2-16 16:17
1、高对称点路径有差异，但哪个是对的我也不能明确，也许分别用了原胞或单胞。锐钛矿应该是很典型的体系， ...

非常感谢

作者
Author: 东台 时间: 2023-11-9 15:59
请问有找到相关路径吗，我也想尝试一下子

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