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["sun jason" <jasonsun98@hotmail.com>]

Dear all,

I can reproduce the linear and nonlinear optical properties of GaAs in the Tutorial now. but when I try to calculate the optical properties of cubic BN through changing the atoms of the input files for GaAs, the calculation only produce dataset1-3 but stopped before tha respond calculation.

the input file and output file are attached, please help me to look at it.

Thank you very much!

-------------------------------------------------------

 ndtset 6

#First dataset : SC run with kpoints in the IBZ
   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 IBZ
    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 BZ
    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 4
 shiftk  0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
 ngkpt  4  4  4        ! This is much too low : should be at least 24x24x24

 acell   3*6.7879
 amu 10.811  14.007
 diemac 10.0
 ecut 2.00             ! This is also too low
 iscf 3
 ixc 3
 natom  2  nbdbuf 2
 ntypat  2
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 xred 3*0.00d0 3*0.25d0
 tnons 72*0.0
 typat  1 2  tolwfr  1.e-20
 znucl  5 7
---------------------------------------------------------------------------

-rw-r--r--  1 sun sun     108 Oct  9 11:37 bn_optic_1.files
-rw-r--r--  1 sun sun    2376 Oct  9 13:08 bn_optic_1.in
-rw-rw-r--  1 sun sun    7078 Oct  9 13:30 bn_optic_1o_DS1_DDB
-rw-rw-r--  1 sun sun    4678 Oct  9 13:30 bn_optic_1o_DS1_DEN
-rw-rw-r--  1 sun sun   12318 Oct  9 13:30 bn_optic_1o_DS1_WFK
-rw-rw-r--  1 sun sun   44574 Oct  9 13:30 bn_optic_1o_DS2_WFK
-rw-rw-r--  1 sun sun 1050390 Oct  9 13:33 bn_optic_1o_DS3_WFK
-rw-rw-r--  1 sun sun  150345 Oct  9 13:33 bn_optic_1.out
-rw-rw-r--  1 sun sun     201 Oct  9 13:33 bn_optic_1_STATUS
-rw-rw-r--  1 sun sun 1036651 Oct  9 13:33 log
---------------------------------------------------------------------------

 Status file, with repetition rate  49, status number 44493
 
  Level abinit         : call driver
  Level driver         : call respfn
  jdtset  =    4
  Level respfn         : enter
---------------------------------------------------------------------------

 

Best regards,


==============================================

Jian SUN

Physics Dept. of Nanjing University

National Lab. of Solid State Microstructures

22 Hankou Road, Gulou District

Nanjing, Jiangsu Province

210093

China

==============================================