各位大神们，我用DFT+U优化表面，然后111面能量变得很诡异，100和110面都很正常，而且U为7.2时也没有问题，而U=16就在111面发生了这个问题：

这个是能量：
energy  without entropy=     -358.68480912  energy(sigma->0) =     -358.68511463
  energy  without entropy=     -358.71693730  energy(sigma->0) =     -358.71721960
  energy  without entropy=     -358.72643359  energy(sigma->0) =     -358.72669604
  energy  without entropy=     -358.76157900  energy(sigma->0) =     -358.76163421
  energy  without entropy=     -358.76317486  energy(sigma->0) =     -358.76320484
  energy  without entropy=     -358.80361873  energy(sigma->0) =     -358.80362531
  energy  without entropy=     -358.92783050  energy(sigma->0) =     -358.92783051
  energy  without entropy=   -11458.05541353  energy(sigma->0) =   -11458.07856702
  energy  without entropy=  -190720.79479770  energy(sigma->0) =  -190720.81569168

这个是INCAR：
SYSTEM = agpo ionic relaxation
   ICHARG = 2         initial charge density option
   ISTART = 0         initial wavefunctions option
   PREC = Medium           precision of calculation
   NELM    =    90        max number of electronic steps
   NELMIN    =   2    min number of electronic steps
   EDIFF = 1E-05      energy stopping criterion for electronic iterations
   EDIFFG = -3E-02         force stopping criterion for geometric
   LREAL = A          real-space projection
   ALGO=Very Fast     choose algorithm
   NSIM=4             parallelization option
   ISYM    =   0      turns symmetry calculation on or off
   ISIF    =   2      geometrical relaxation mode
   NSW     =   300     max number of geometry steps
   IBRION =    2      ionic relaxation method
   POTIM =     .07     time step for geometrical optimization
   ISMEAR =    0           smearing method
   SIGMA =     .100        broadening in eV
   LCHARG =  TRUE      CHGCAR file is saved
   ENCUT = 600
LDIPOL = .TRUE.
IDIPOL =3
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 2
LDAUU = 0.0 0.0 16.0
LDAUJ = 0.00 0.00 0.0
LDAUPRINT = 2 返回小木虫查看更多