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ClownJade

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虫号: 17206691
注册: 2019-09-03
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] VASP晶体结构优化

VASP计算进行结构优化时，结束没有提示reached required accuracy - stopping structural energy minimisation.对计算结果有没有影响？？请求高手能够指点。谢谢了！
下面是INCAR：
SYSTEM = 3x3x4TiO2:3Vo
  Starting parapmeters for this run:
NWRITE = 2       ! write-flag
PREC = medium ! medium, high low
ISTART =    0 ! job : 0-new, 1-cont, 2-samecut
ICHARG =    2 ! charge: 0-wave, 1-file, 2-atom, >10-const
ISPIN = 2
MAGMOM = 72*2 141*0
AMIX = 0.2
BMIX = 0.0001    ! almost zero, but 0 will crash some versions
AMIX_MAG = 0.8
BMIX_MAG = 0.0001  ! almost zero, but 0 will crash some versions

  Electronic Relaxation:
ENCUT  =  400
EDIFF  =  1E-04 ! energy stopping-criterion for ELM
LWAVE  = .FALSE.
LCHARG = .FALSE.
LREAL  =  Auto

  Ionic Relaxation:
IBRION = 2       ! ionic relaxation: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
ISIF = 2       ! relax ions & shape & volume
NSW = 100    ! max number of geometry steps
EDIFFG = -0.02    ! stopping-criterion for geometry steps
ISYM = 2          ! 1-use symmetry, 0-no symmetry
POTIM = 0.4       ! initial time step for geo-opt

  DOS related values:
ISMEAR =    0    ! (-1-Fermi, 1-Methfessel/Paxton)
SIGMA  =    0.2 ! broadening in eV

  Parallelization flags:
NPAR = 1
LPLANE = .TRUE.

  LDAU parameters:
LDAU  = .TRUE.
LDAUTYUPE = 2
LDAUL = 2 -1
LDAUU = 4  0
LDAUJ = 1  0
LDAUPRINT = 2
LMAXMIX = 4
下面是KPOINTS：
K-points    ! Comment
0          ! automatic generation of k-points
Monkhorst Pack ! M use Monkhorst Pack
  2  2  2    ! grid 2x2x2
  0  0  0    ! no shift of k-mesh

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