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[交流] 【求助】ABINIT软件光学计算中动量矩阵的输入文件

请问一下，想计算BaTiO3的光学性能，输入文件bto.in如下：

#Prepare the computation of linear and non-linear optic properties
#of BTO crystal : ground-state with few bands,
#then non-SCF with a larger number of bands, then ddk for different directions
#Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.

ndtset 6

#First dataset : SC run with kpoints in the BTO
iscf1  3
  nband1  4
  nstep1 25
kptopt1 1
nbdbuf1 0
prtden1 1
getden1 0
getwfk1 0 ! Usual file handling data

#Second dataset : NSC run with large number of bands, and points in the BTO
iscf2 -2
nband2 20  ! This number of bands might be too low for non-linear optics and real part of linear optics
nstep2 25
  kptopt2  1
  getwfk2  1
  getden2  1 ! Usual file handling data

#Third dataset : NSC run with large number of bands, and points in the the full BTO
iscf3 -2
nband3 20  ! This number of bands might be too low for non-linear optics and real part of linear optics
nstep3 25
  kptopt3  3
  getwfk3  2
  getden3  1 ! Usual file handling data

#Fourth dataset : ddk response function along axis 1
iscf4 -3
  nband4 20 ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep4  1  nline4  0
kptopt4  3

nqpt4  1  qpt4  0.0d0 0.0d0 0.0d0
  rfdir4  1 0 0
rfelfd4  2
getwfk4  3

#Fifth dataset : ddk response function along axis 2
iscf5 -3
  nband5 20 ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep5  1  nline5  0
kptopt5  3

nqpt5  1  qpt5  0.0d0 0.0d0 0.0d0
  rfdir5  0 1 0
rfelfd5  2
getwfk5  3

#Sixth dataset : ddk response function along axis 3
iscf6 -3
  nband6 20 ! This number of bands might be too low for non-linear optics and real part of linear optics
  nstep6  1  nline6  0
kptopt6  3

nqpt6  1  qpt6  0.0d0 0.0d0 0.0d0
  rfdir6  0 0 1
rfelfd6  2
getwfk6  3

#Data common to all datasets
nshiftk 1
shiftk  0.5 0.5 0.5
ngkpt  4  4  4       ! This is much too low : should be at least 24x24x24

acell 7.50 7.50 7.50
amu 137.33  47.90  16.00
diemac 10.0
ecut 2.00          ! This is also too low
iscf 5
ixc 1
natom  5
nbdbuf 2
ntypat 3
rprim
   1.0 0.0 0.0
   0.0 1.0 0.0
   0.0 0.0 1.0
xred
   0.0  0.0  0.0
   0.5  0.5  0.5
   0.5  0.5  0.0
   0.5  0.0  0.5
   0.0  0.5  0.5
tnons 72*0.0
typat  1 2 3 3 3
tolwfr  1.e-20
znucl  56 22 8

请问为什么无法计算呢？请问以上参数设置哪里有错？谢谢

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