The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>]

2010/1/9  <lanqingxu@fjnu.edu.cn>:
> Dear abinit users,
>    I'm following the tutor of response functions RF2 to calculate phonon
> spectrums and successfully finished it. But when I changed the material from
> AlAs to CsCl and modified corresponding structural related items, I can not
> pass ANADDB, error message is as following,
>
>  invars9 : ERROR -
>   The first list of wavevectors should not have non-analytical data.
>   Action : correct the first list of wavevectors in the input file.
>
>  leave_new : decision taken to exit ...

You should review the tutorial input examples: for the 1st list of
phonons in anaddb you have to give 4 numbers, the last is usually 1.0
qx qy qz norm
...



Matthieu

>
> I'm not clear of the meaning of the error message. Could anyone please gave
> some suggestions on how should I modify my input files? Any response will be
> appreciated.
> Details about input file are listed below.
> Thank you very much!
> Bests,
>
> shelleny
>
> I generate the q point list by
> ngkpt 3*4
> nshiftk 1
> shiftk   0.0   0.0   0.0
> And in the phonon spectrum calculation I use
> ngkpt 3*4
> nshiftk 1
> shiftk   0.5   0.5   0.5
>
> Complete input file:
>  ndtset 12
>
> #Datasets 1 : GS
> getwfk1 0
> kptopt1 1
> nqpt1 0
> tolvrs1 1.0d-18
> rfphon1 0
> prtwf1 1
> iprcel1 45
>
> #q vectors
> nqpt 1
>      qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
>      qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
>      qpt4   2.50000000E-01  0.00000000E+00  0.00000000E+00
>      qpt5   5.00000000E-01  0.00000000E+00  0.00000000E+00
>      qpt6   2.50000000E-01  2.50000000E-01  0.00000000E+00
>      qpt7   5.00000000E-01  2.50000000E-01  0.00000000E+00
>      qpt8    5.00000000E-01  5.00000000E-01  0.00000000E+00
>      qpt9    2.50000000E-01  2.50000000E-01  2.50000000E-01
>      qpt10    5.00000000E-01  2.50000000E-01  2.50000000E-01
>      qpt11    5.00000000E-01  5.00000000E-01  2.50000000E-01
>      qpt12    5.00000000E-01  5.00000000E-01  5.00000000E-01
>
> #Dataset 2 : ddk
>  rfelfd2   2
>  rfphon2   0
>  kptopt2   2
>  iscf2     -3
> tolvrs2 0.0
> tolwfr2 1.0d-22
>
> #Dataset 3: electric field + phonon response at gamma
>  rfelfd3  3
>  getddk3  -1
>  kptopt3   2
>
> #Dataset 4-74: phonon perturb
> getwfk 1
> kptopt 3
> rfphon 1
> rfatpol 1 2
> rfdir 1 1 1
> tolvrs 1.0d-8
>
> # non-spinor wavefunctions, without SO coupling
>  nband   4
> #Common data
>  acell 3*7.7339348898
> rprim
>     1.000000  0.000000  0.000000
>     0.000000  1.000000  0.000000
>     0.000000  0.000000  1.000000
> # chkprim 0
>  ecut  30
>  natom  2
>  ntypat  2
>  typat  1 2
>  xred    3*0.0d0
>          3*0.5d0
>  znucl 55 17
> #Kpt grid
> ngkpt 3*4
> nshiftk 1
> shiftk   0.5   0.5   0.5
>
> #SCF
>  iscf  7
>  diemac 10
>  nstep    150



--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
         matthieu.jean.verstraete@gmail.com



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
          matthieu.jean.verstraete@gmail.com