|
[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 |
|