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[Yong Liu <occupierliu@yahoo.com.cn>]

Dear Anglade,

      I also found this kind warning in my ddk calculation. Since I have done the test of convergence on the ecut and k-mesh, I am afraid that it might not raised by the small ecut. I'd like to compared the calculated results with the experimental values to find this warning is fatal or not. By the way, I do the RF calculation of the phonons at the zone-center using v4.6.5 and the input file is attached.

  

Anglade Pierre-Matthieu <anglade@gmail.com> 写道：

Hi,

Though I'm not quite familiar with optics calculation it seems very plausible that the abscnece of ecut convergency is at the root of your problems. Have you try to use a much larger ecut ?

regards

PMA

On 11/29/06, Tonatiuh Rangel Gordillo <tonatiuh@cio.mx> wrote:

Dear abinit users.

I am making an optics calculation with abinit-4.6.5

I want to obtain the linear response for a molecule in a big box, and I
follow the steps that are given on the tutorial, however, the response
function it gives me does not seem to be right. It shows a vacuum size
that does not correspond to the vacuum size the SCF calculation gives me.

I chose ecut=5 because I just wanted to make a fast example.

The following WARNING appear on the output file at the end of the last 3
datasets:

Total localisation tensor (bohr^2) in cartesian coordinates
  WARNING : still subject to testing - especially symmetries.
      direction              matrix element
   alpha     beta       real part   imaginary part
     1        1       0.3676138062    0.0000000000
     1        2       0.0000000000    0.0000000000
     1        3       0.0000000000    0.0000000000
     2        1       0.0000000000    0.0000000000
     2        2       0.0000000000    0.0000000000
     2        3       0.0000000000    0.0000000000
     3        1       0.0000000000     0.0000000000
     3        2       0.0000000000    0.0000000000
     3        3       0.0000000000    0.0000000000

  WARNING : Localization tensor in reciprocal space incomplete,
            transformation to cartesian coordinates may be wrong.



The input file is the following(I also attached it):

#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 5

#First dataset : SC run with kpoints in the IBZ
   iscf1  3
  nband1  42
  nstep1 200
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 68  ! This number of bands might be too low for non-linear
optics and real part of linear optics
   nstep2 200
  getwfk2  1   getden2 1   ! Usual file handling data


#Third dataset : ddk response function along axis 1
   iscf3 -3
  nband3 68
  nstep3  1  nline3  0
   nqpt3  1  qpt3  0.0d0 0.0d0 0.0d0
  rfdir3  1 0 0
rfelfd3  2
getwfk3  2


#Fourth dataset : ddk response function along axis 2
   iscf4 -3
  nband4 68
  nstep4  1  nline4  0

   nqpt4  1  qpt4   0.0d0 0.0d0 0.0d0
  rfdir4  0 1 0
rfelfd4  2
getwfk4  2

# Fifth dataset : ddk response function along axis 3
   iscf5 -3
  nband5 68
  nstep5  1  nline5  0

   nqpt5  1  qpt5  0.0d0 0.0d0 0.0d0
  rfdir5  0 0 1
rfelfd5  2
getwfk5  2

#########################################################################
#Data common to all datasets#############################################
#########################################################################

nsym 0
kptopt 0
nkpt 1
kpt 0.0d0 0.0d0 0.0d0

acell  43 44 38
rprim   1.0     0.0   0.0
        0.0     1.0   0.0
        0.0     0.0   1.0

#Definition of the atom types
ntypat 3
znucl 6 7 1


#Definition of the atoms
natom   24
typat   1 1 1 1 1 1 1 1 1 1 1 1
        3 3 3 3 3 3 3 3 3 3 2 2

tolwfr  1.e-20
nbdbuf 2

#Definition of the planewave basis set
ecut 5         # Maximal kinetic energy cut-off, in Hartre

diemac 1.5
diemix 0.5


xcart    0.12610908E+02    0.69923842E+01    0.10268339E+02
    0.15207306E+02    0.74174076E+01    0.10386263E+02
    0.16167274E+02    0.98948730E+01    0.10484650E+02
    0.14489426E+02    0.11953405E+02    0.10343192E+02
    0.11894070E+02    0.11510622E+02    0.10175298E+02
    0.10942651E+02    0.90405743E+01    0.10160446E+02
    0.18112287E+02    0.13367950E+02    0.15093961E+02
    0.17969181E+02    0.15296873E+02    0.16887708E+02
    0.19363503E+02    0.17526713E+02    0.16588913E+02
    0.20959827E+02    0.17804747E+02    0.14499162E+02
    0.21158066E+02    0.15864730E+02    0.12730375E+02
    0.19691041E+02    0.13660835E+02    0.12973277E+02
    0.89148169E+01    0.87156412E+01    0.10023436E+02
    0.16544236E+02    0.58533533E+01    0.10372034E+02
    0.15204634E+02    0.13878773E+02    0.10327155E+02
    0.10597717E+02    0.13104246E+02    0.10043308E+02
    0.11890805E+02    0.50646308E+01    0.10204072E+02
    0.16761223E+02    0.15060892E+02    0.18538351E+02
    0.22094006E+02    0.19508725E+02    0.14280691E+02
    0.22468742E+02    0.15993571E+02    0.11149587E+02
    0.17030923E+02    0.11640529E+02    0.15354660E+02
    0.19238302E+02    0.19020122E+02    0.17999518E+02
    0.18892502E+02    0.10035037E+02    0.10276291E+02
    0.20327037E+02    0.11703030E+02    0.11172947E+02

####################################################################



Best wishes.
Tonatiuh
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Pierre-Matthieu Anglade

Sincerely.
Yong Liu

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