SSNEB做相变无法收敛问题

qyw

通过SSNEB计算相变过程，力无法收敛，找不到过渡态，，K点设置精度为0.03，
LNEBCELL=T
IOPT = 3
LCLIMB = T
IMAGES = 8
SPRING = -5
ICHAIN = 0
EDIFFG = -0.1
IBRION = 3 # IBRION determines how the ions are updated and moved.
POTIM = 0 # POTIM sets the time step (MD) or step width scaling (ionic relaxations).
NSW = 400 # maximum number of ionic steps.
ISIF = 3


ISPIN = 2
MAGMOM = 5*-4 4*4 1*5 2*4 4*0.6


ENCUT = 400 # cutoff energy for the planewave basis set in eV
ISMEAR = 0 # how the partial occupancies are set for each orbital.
SIGMA = 0.05 # the width of the smearing in eV.
EDIFF = 1E-6 # global break condition for the electronic SC-loop
NELMIN = 5 # specifies the minimum number of electronic SCF steps.
NELM = 300

Jarvis-Town

您好，请问您是怎么通过vasp调用SSNEB的呢？我看官网好像只能基于tsase计算：https://theory.cm.utexas.edu/tsase/ssneb.html#ssneb

qyw

Jarvis-Town 发表于 2024-6-4 17:50
您好，请问您是怎么通过vasp调用SSNEB的呢？我看官网好像只能基于tsase计算：https://theory.cm.utexas.edu ...

LNEBCELL=T
IOPT = 3
LCLIMB = T
IBRION = 3
ISIF = 3

evelyn-sun

请问无法收敛的问题解决了吗