The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Is it possible that you have not look at your log file ?
I think It should say something like : """
 chkinp : ERROR -
  The value of ixc is found to be   1
  When you prepare a non-linear response calculation (prepanl=1),
  you should use ixc = 3 or ixc = 7.
"""

Then the solution would be to set "ixc 3" or  "ixc 7" in your input file.

regards

PMA


On Mon, Apr 21, 2008 at 8:08 AM, Bo Qiu <200210qb@gmail.com> wrote:
> Dear users and developers,
>
> I'm trying to follow the tutorial on the non linear calculations for the
> case of Bi2Te3, however, after I modified the file tnlo_2.in and ran, the
> program aborted without showing error before calculation actually started.
> And I found that if "prepanl4" is set to be 0, the program can keep running,
> if it is set to be 1, the above described issue showed up. Could you please
> help me with this? Thanks!
>
> Sincerely,
> Bo
>
> Below is the input I have:
>
> #Definition of the unit cell
> acell    1.9404245291E+01  1.9404245291E+01  1.9404245291E+01
>
>      rprim    2.4494744668E-01  0.0000000000E+00  9.6953635742E-01
>               -1.2247372334E-01  2.1213071142E-01  9.6953635742E-01
>              -1.2247372334E-01 -2.1213071142E-01  9.6953635742E-01
>
> #spgroup 166
>
>
> #Definition of the atom types
> ntypat 2          # There is only one type of atom
>  znucl 83 52          # The keyword "znucl" refers to the atomic number of
> the
>                   # possible type(s) of atom. The pseudopotential(s)
>                   # mentioned in the "files" file must correspond
>                    # to the type(s) of atom. Here, the only type is Silicon.
>
>
> #Definition of the atoms
> natom 5           # There are two atoms
> typat 2 2 1 1 2         # They both are of type 1, that is, Silicon.
>
>       xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
>               2.0883661968E-01  2.0883661968E-01  2.0883661968E-01
>               4.0038902982E-01  4.0038902982E-01  4.0038902982E-01
>               5.9961097018E-01  5.9961097018E-01  5.9961097018E-01
>                7.9116338032E-01  7.9116338032E-01  7.9116338032E-01
>
>
> #Definition of the planewave basis set
>
>      ecut   10.0           # Maximal kinetic energy cut-off, in Hartree
>
> #Definition of the k-point grid
>      ngkpt   6 6 6
>   nshiftk   1              # Use one copy of grid only (default)
>    shiftk   0.0 0.0 0.5    # This gives the usual fcc Monkhorst-Pack grid
>
> #Definition of the SCF procedure
>      iscf   5          # Self-consistent calculation, using algorithm 5
>      nstep   1000         # Maximal number of SCF cycles
>
>
> #Plane wave basis and k-point grid
> #*********************************
>    ecutsm      0.5
>    dilatmx     1.05
>
> ndtset 5
>
> #DATASET1 : scf calculation: GS WF in the BZ
>  #********************************************
>    prtden1    1
>    kptopt1    1
>    toldfe1    1.0d-12
>
> #DATASET2 : non scf calculation: GS WF in the whole BZ
> #*****************************************************
>     getden2    1
>    kptopt2    2
>      iscf2   -2
>    getwfk2    1
>    tolwfr2    1.0d-22
>     nband2    14
>
>
> #DATASET3 : ddk on the MP grid of k-points
> #*****************************************
>     getwfk3    2
>     rfdir3    1 1 1
>    rfelfd3    2
>    tolwfr3    1.0d-22
>     nband3    14
>    kptopt3    2
>
> #DATASET4 : ddE on the MP grid of k-points
> #*****************************************
>     prtden4    1
>    getwfk4    2
>    getddk4    3
>     rfdir4    1 1 1
>    rfphon4    1
>   rfatpol4    1 5
>    tolvrs4    1.0d-12
>    rfelfd4    3
>     nband4    14
>    kptopt4    2
>   prepanl4    1
>
> #DATASET5 : 3DTE calculation
> #***************************
>    getden5    1
>   get1den5    4
>    getwfk5    2
>    get1wf5    4
>     nband5    14
>    kptopt5    2
> optdriver5    5
>   rf1elfd5    1
>    rf1phon5    1
>  rf1atpol5    1 5
>    rf1dir5    1 1 1
>   rf2elfd5    1
>    rf2dir5    1 1 1
>   rf3elfd5    1
>    rf3dir5    1 1 1
>
> nbdbuf 0
>
>
>



-- 
Pierre-Matthieu Anglade