The ABINIT Users Mailing List ( CLOSED )

[Tonatiuh Rangel Gordillo <tonatiuh@cio.mx>]

I made an abinit run, but it was a long run. It is about relaxation of a
big surface, and it takes many hours.

For some reasons the process was stopped 20 hours later, but, it had not
finished. At that time neither the binary wavefunction files nor the .out
file were written.
The only output file is a log file that I get from the command:
abinis < case.files > log

I would like to know if there is a way to restart the run.

Thanks



> 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
>> >> --
>> >> Este mensaje ha sido analizado por MailScanner
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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.
>> > MailScanner agradece a transtec Computers por su apoyo.
>> >
>> >
>>
>>
>> --
>> Este mensaje ha sido analizado por MailScanner
>> en busca de virus y otros contenidos peligrosos,
>> y se considera que está limpio.
>> For all your IT requirements visit: http://www.transtec.co.uk
>>
>>
>
>
> --
> Pierre-Matthieu Anglade
>
> --
> Este mensaje ha sido analizado por MailScanner
> en busca de virus y otros contenidos peligrosos,
> y se considera que está limpio.
> MailScanner agradece a transtec Computers por su apoyo.
>
>


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