问题:MgH2表面模型用VASP进行结构优化,EDIFF=E-04,但最后一个离子步输出并未达到要求,请问这样的优化出的结构是有效的吗?
#INCAR
ISTART=0
ICHARG=2
PREC=N
ISPIN=2
ALGO=N
NELM=200
EDIFF=1E-4
ENCUT=450
IVDW=11
IBRION=2
NSW=200
ISIF=2
EDIFFG=-0.05
ISMEAR=0
SIGMA=0.05
LREAL=Auto
#output
DAV: 200 -0.244095158969E+03 -0.17201E -02 -0.59742E-05 6600 0.124E-02
25 F= -.25174846E+03 E0= -.25174339E+03 d E =0.858618E+00 mag= 7.5728
trial-energy change: 0.858618 1 .order -0.007893 -0.010773 -0.005013
step: 3.7336(harm= 3.7336) dis= 0.01322 next Energy= -252.617149 (dE=-0.101E-01)
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
XSHell,VASP 6.3.2