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[pablo picasso <job_udem@hotmail.com>]

hi, I try to perform the tutorial of optic

http://www.abinit.org/documentation/helpfiles/for-v5.8/tutorial/lesson_optic.html

The input file can be found at:

~abinit/tests/tutorespfn/Input/toptic_1.in

and I run it with 5.8 .

It have 6 dataset, however it can't perform the 4th because of this

(toptic_1.log, just after reading the WFK of the 3rd dataset):

hdr_check:  Wavefunction file is OK for direct restart of calculation

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

   

 wfsinp: inside loop, init ikpt0,isppol0=   1   1

 rwwf: ERROR -

  Reading option of rwwf. Trying to read

  a RF wf record of a wf file, unit=   3

  gave iostat=   1. Your file is likely not correct.

  Action: check your input wf file.

     

 leave_new : decision taken to exit ...

Does anyone know what this error means?

thx a lot

JB

input files:

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

#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  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*10.60

 amu 69.72  74.9216

 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  31 33

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