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标题: VASP计算Ni 111晶面吸附H，能量算的很大，没找出问题所在，新手求助，谢谢大家！ [打印本页]

作者
Author: Colin 时间: 2022-4-11 23:34
标题: VASP计算Ni 111晶面吸附H，能量算的很大，没找出问题所在，新手求助，谢谢大家！
这是Ni 111晶面和Ni 111晶面吸附H的INCAR文件和POSCAR文件 (, 下载次数 Times of downloads: 3) (, 下载次数 Times of downloads: 3) ，算出俩者能量相差2点多ev，吸附一个H不符合常理
SYSTEM = Ni(1\1\1)

LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1
LDAUU = 3.8 0
LDAUJ = 0
PREC = Accurate    ! medium precision
EDIFF = 1e-4       ! electron relaxation criteria
EDIFFG = 1e-3       ! ion relaxation criteria
ENCUT = 400       ! Energy cutoff
ISIF = 2          ! internal coordinates relaxation
ISPIN = 2
IBRION = 2          ! CG
POTIM = 0.1
ICHARG = 2          ! superposition of atomic charge densities as initial density
ISYM = 0          ! memory conserving symmetry calculation
NSW = 600          ! maximum ion relaxation steps
ISMEAR = 2          ! Gaussian smearing
SIGMA = 0.2       ! width of smearing in eV
MAGMOM = 18*1
ALGO = Fast       ! mixed algorism with Davidson and RMM-DIIS
LWAVE = F          ! Save wave function
LCHARG = F          ! Save charge densities
LREAL = auto       ! Real space projection
IVDW = 12

SYSTEM = Ni(1\1\1)-H

LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1
LDAUU = 3.52 0
LDAUJ = 0 0
PREC = Accurate    ! medium precision
EDIFF = 1e-4       ! electron relaxation criteria
EDIFFG = 1e-3       ! ion relaxation criteria
ENCUT = 400       ! Energy cutoff
ISIF = 2          ! internal coordinates relaxation
ISPIN = 2
IBRION = 2          ! CG
POTIM = 0.1
ICHARG = 2          ! superposition of atomic charge densities as initial density
ISYM = 0          ! memory conserving symmetry calculation
NSW = 600          ! maximum ion relaxation steps
ISMEAR = 2          ! Gaussian smearing
SIGMA = 0.2       ! width of smearing in eV
MAGMOM=18*1 1*0
ALGO = Fast       ! mixed algorism with Davidson and RMM-DIIS
LWAVE = F          ! Save wave function
LCHARG = F          ! Save charge densities
LREAL = auto       ! Real space projection
IVDW = 12

作者
Author: jiangning198511 时间: 2022-4-12 09:00
金属应该不用+U,去掉LDA+U 试试

作者
Author: Colin 时间: 2022-4-13 09:35

jiangning198511 发表于 2022-4-12 09:00
金属应该不用+U,去掉LDA+U 试试

好的，我试试，谢谢！能具体问一下，为什么金属不用加U吗，，我之前有这种过渡金属元素的计算都是加U了，但也是第一次算金属~

作者
Author: jiangning198511 时间: 2022-4-13 13:12

Colin 发表于 2022-4-13 09:35
好的，我试试，谢谢！能具体问一下，为什么金属不用加U吗，，我之前有这种过渡金属元素的计算都是加U了， ...

+U是因为DFT对部分氧化物不能给出合理的GAP, 对于金属而已 DFT(PBE)应该没啥问题，你可以看看相关Ni表面的相关文献一般都不用+U

作者
Author: Colin 时间: 2022-4-13 15:33

jiangning198511 发表于 2022-4-13 13:12
+U是因为DFT对部分氧化物不能给出合理的GAP, 对于金属而已 DFT(PBE)应该没啥问题，你可以看看相关Ni表面 ...

好的，非常感谢您

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