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[yx_pxmu <yx_pxmu@163.com>]

Dear all，

When I did the optical property of VO2,I got the erro:Error in cprj_alloc: wrong sizes!

 

My input file reads:

#Prepare the computation of linear and non-linear optic properties
#of GaAs 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 IBZ
   iscf1  3
  nband1  50
  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 IBZ
    iscf2 -2 
   nband2 75  ! 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 BZ
    iscf3 -2 
   nband3 75  ! 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  75  ! 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  75  ! 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 100   ! 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
ngkpt  3 3 3         ! This is much too low : should be at least 24x24x24
amu  50.9415 15.9994
diemac 10.0
ecut 4.00             ! This is also too low
pawecutdg 10.00
iscf 3
ixc 11
nbdbuf 2
acell   3*1.0 Angstr
rprim
4.843043975921950       0.000000000000001      -3.102737168579720
0.000000000000000       4.537800000000000       0.000000000000000
0.000000000000000       0.000000000000000       5.382500000000000
ntypat   2    znucl 23 8
natom   12    typat 4*1 8*2
xred
0.23944 0.97894 0.02646
0.23944 0.52106 0.52646
0.76056 0.02106 0.97354
0.76056 0.47894 0.47354
0.10614 0.21185 0.20859
0.10614 0.28815 0.70859
0.89386 0.78815 0.79141
0.89386 0.71185 0.29141
0.40051 0.70258 0.29884
0.40051 0.79742 0.79884
0.59949 0.29742 0.70116
0.59949 0.20258 0.20116
tolwfr  1.e-20
occopt  1

 

Thanks for reading!

Any suggestion would be appreciated!

 

yuanxun