压电计算错误求助

137

计算pzt这种材料的时候出现了报错，不知道如何修改了，求助一下大家。
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.233444797619221E-004,8.630249292984615E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.106649326878539E-004,-8.878314750049299E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.068533029044971E-004,5.440092820663267E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.109253497886264E-004,3.663735981263017E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.060367545244745E-004,1.611211164487258E-014)
RMM:   1    -0.133568652778E+04   -0.13357E+04   -0.53235E+03  9566   0.462E+02
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.233444797619221E-004,8.630249292984615E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.068533029044971E-004,5.440092820663267E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.106649240210089E-004,-3.380976054678797E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.109253497886264E-004,3.663735981263017E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.060367545244745E-004,1.611211164487258E-014)
RMM:   2    -0.132432401405E+04    0.11363E+02   -0.11890E+03 11146   0.881E+01
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.233444797619221E-004,8.630249292984615E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.068533029044971E-004,5.440092820663267E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.106649240165680E-004,-6.418476861114186E-017)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.109253497886264E-004,3.663735981263017E-015)
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (1.060367545244745E-004,1.611211164487258E-014)
如下是我的incar：
ISTATR = 0
ICHARG = 2

ENCUT = 550
EDIFF = 1E-6

LEPSILON = .TRUE.
IBRION = 8
ISPIN = 1
ISMEAR = 0
SIGMA = 0.05

LWAVE = .FALSE.
LCHARG = .FALSE.

ISYM=0
KPAR=2
NCORE=8

MIOSAMA

LPEAD  = .TRUE. 加上试试