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标题: vasp算Co4N吸附Li2S6的DOS，DOSCAR首行DOS异常大 [打印本页]

作者
Author: 高压锅焖鸡 时间: 2023-4-21 15:42
标题: vasp算Co4N吸附Li2S6的DOS，DOSCAR首行DOS异常大
本帖最后由高压锅焖鸡于 2023-4-21 17:08 编辑

用vasp算Co4N吸附Li2S6，SIGMA = 0.5，ISMEAR = 0/1都会在EMIN（10 eV）处出现一异常大的值，用ISMEAR = -5则不会。用ISMEAR = 1计算Co4N态密度亦不会出现此异常，用ISMEAR = 0则会出现，用ISMEAR = -5时亦出现。
附上计算Co4N吸附Li2S6的一些设置和DOSCAR异常数据：
（1）INCAR
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  =  650       (Cut-off energy for plane wave basis set, in eV)
PREC =  Normal (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE  = .F.       (Write WAVECAR or not)
LCHARG = .F.       (Write CHGCAR or not)
ADDGRID= .TRUE.       (Increase grid, helps GGA convergence)
LVTOT  = .TRUE.    (Write total electrostatic potential into LOCPOT or not)
LVHAR  = .FALSE.    (Write ionic + Hartree electrostatic potential into LOCPOT or not)
NCORE = 8

Static Calculation
ISMEAR =  1          (gaussian smearing method)
SIGMA  =  0.5       (please check the width of the smearing)
LORBIT =  11          (PAW radii for projected DOS)
NEDOS  =  3000       (DOSCAR points)
NELM =  60          (Max electronic SCF steps)
EDIFF  =  1E-08       (SCF energy convergence, in eV)

IBRION = -1
NSW = 0
ISIF = 2

EMIN = -10
EMAX = 10

（2）KPOINTS
K-Spacing Value to Generate K-Mesh: 0.030
0
Gamma
4 4 2
0.0  0.0  0.0

（3）DOSCAR异常
  48  48 1 0
  0.3021446E+02  0.1049210E-08  0.1049210E-08  0.1521250E-08  0.5000000E-15
  1.000000000000000E-004
  CAR
unknown system
   10.00000000 -10.00000000 3000    -0.07665095    1.00000000
-10.000  0.4628E+04  0.3086E+02       #此处第二个值异常大
   -9.993  0.3355E+01  0.3089E+02

（4）Co4N计算DOS用ISMEAR = -5，SIGMA = 0.2 异常
(, 下载次数 Times of downloads: 8)

作者
Author: 高压锅焖鸡 时间: 2023-4-21 17:04
算Co4N时，用ISMEAR = -5，SIGMA = 0.2，亦出现某处DOS值异常大的情况，但不是EMIN那个点了。
D:\vasp\Co4NLiS\Coup\0309\111\dos\2\2

作者
Author: pessoa 时间: 2024-3-24 21:33
试着注释掉EMIN和EMAX看看

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