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

Hi,

I don't understand clearly what you are wanting to do. Could you be clearer ?

regards

PMA

On 11/30/06, Tonatiuh Rangel Gordillo <tonatiuh@cio.mx> wrote:

Dear abinit users,

Supposing I have to cancel a job before it start to write the .out file.

Is there a way to reinitialize it?

Regards.


> 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
>
> --
> Este mensaje ha sido analizado por MailScanner
> en busca de virus y otros contenidos peligrosos,
> y se considera que está limpio.
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>
>


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-- 
Pierre-Matthieu Anglade