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

Hi,

Did you check for memory uses ? 24x24x24  usually makes for quite
heavy jobs. May be using
"mkmem" could help ?

regards

PMA

On Mon, Mar 24, 2008 at 10:53 PM, avanderg <avanderg@mines.edu> wrote:
> Hello All,
>
>  I am interested in calculating the frequency dependent dielectric tensor
>  for GaAs for an accurate number of k-points and value for ecut. So I
>  took the tutorial for the frequency dependent tensor for AlAs and
>  modified it for GaAs.  I then have turned up the k-points and ecut to
>  3*24 and 20.  I ran the job on 8 processors with 4 gigs of ram for each
>  processor.  Then as far as I can tell the job just dies during either
>  the second or the third dataset.  I have the ends of both the output and
>  log files below.  I have worked my way up to 3*24 k points and the jobs
>  work up to about 3*20 kpoints.  It is just the jobs with 3*20+ kpoints
>  that die during one of the early data sets.  All the related messages I
>  have seen in previous posts have un-related error messages so I am
>  un-able to determine the problem from them.   I was hoping someone could
>  point me in the correct direction for fixing this problem.
>
>  Thank you
>
>  Abram Van Der Geest
>
>  I have attached the input file and have put the final output for the
>  .out file and the .log file below.
>
>
>  End of .out file:
>
>  "== DATASET  3
>  ==================================================================
>
>   mkfilename : getwfk/=0, take file _WFK from output of DATASET   2.
>
>   mkfilename : getden/=0, take file _DEN from output of DATASET   2.
>
>   Real(R)+Recip(G) space primitive vectors, cartesian coordinates
>  (Bohr,Bohr^-1):
>   R(1)=  0.0000000  5.3000000  5.3000000  G(1)= -0.0943396  0.0943396
>  0.0943396
>   R(2)=  5.3000000  0.0000000  5.3000000  G(2)=  0.0943396 -0.0943396
>  0.0943396
>   R(3)=  5.3000000  5.3000000  0.0000000  G(3)=  0.0943396  0.0943396
>  -0.0943396
>   Unit cell volume ucvol=  2.9775400E+02 bohr^3
>   Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees
>
>   getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  32  32  32
>          ecut(hartree)=     20.000   => boxcut(ratio)=   2.12070
>  
> --------------------------------------------------------------------------------
>
>  -inwffil : will read wavefunctions from disk file gaas_fo_DS2_WFK"
>
>
>
>
>  End of .log file:
>
>  " xred:                                 |  xred:
>  -P-0000      0.0000000   0.0000000   0.0000000  |     0.0000000
>  0.0000000   0.0000000
>  -P-0000      0.2500000   0.2500000   0.2500000  |     0.2500000
>  0.2500000   0.2500000
>  -P-0000
>  -P-0000  hdr_check: WARNING -
>  -P-0000   Restart of self-consistent calculation need translated
>  wavefunctions.
>  -P-0000   Indeed, critical differences between current calculation and
>  -P-0000   restart file have been detected in:
>  -P-0000         * the number, position, or weight of k-points
>  -P-0000         * the format of wavefunctions (istwfk)
>  -P-0000
>  
> ================================================================================
>  "
>
> #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 6
>
>  #First dataset : SC run with kpoints in the IBZ
>    iscf1  3
>   nband1  20
>   nstep1 1000
>   kptopt1 1
>   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 3
>  #    iscf2 -2
>    nband2 20  ! This number of bands might be too low for non-linear optics 
> and real part of linear optics
>    nstep2 1000
>   kptopt2  2
>  #  getwfk2  0   getden2 0   ! Usual file handling data
>   getwfk2  1   getden2 1   ! Usual file handling data
>
>  #Third dataset : NSC run with large number of bands, and points in the the 
> full BZ
>     iscf3 -2
>    nband3 20  ! This number of bands might be too low for non-linear optics 
> and real part of linear optics
>    nstep3 1000
>   kptopt3  3
>   getwfk3  2   getden3 2   ! Usual file handling data
>
>
>  #Fourth datset : ddk response function along axis 1
>    iscf4 -3
>   nband4 20   ! This number of bands might be too low for non-linear optics 
> and real part of linear optics
>   nstep4  1  nline4  0
>   kptopt4  3
>
>    nqpt4  1  qpt4  0.0d0 0.0d0 0.0d0
>   rfdir4  1 0 0
>   rfelfd4  2
>   getwfk4  3
>
>  #Fifth dataset : ddk response function along axis 2
>    iscf5 -3
>   nband5 20   ! This number of bands might be too low for non-linear optics 
> and real part of linear optics
>   nstep5  1  nline5  0
>   kptopt5  3
>
>    nqpt5  1  qpt5  0.0d0 0.0d0 0.0d0
>   rfdir5  0 1 0
>   rfelfd5  2
>   getwfk5  3
>
>   Sixth dataset : ddk response function along axis 3
>    iscf6 -3
>   nband6 20   ! This number of bands might be too low for non-linear optics 
> and real part of linear optics
>   nstep6  1  nline6  0
>   kptopt6  3
>
>    nqpt6  1  qpt6  0.0d0 0.0d0 0.0d0
>   rfdir6  0 0 1
>   rfelfd6  2
>   getwfk6  3
>
>
>  #Data common to all datasets
>   nshiftk 4
>   shiftk  0.5 0.5 0.5
>          0.5 0.0 0.0
>          0.0 0.5 0.0
>          0.0 0.0 0.5
>   ngkpt  24  24  24        ! This is much too low : should be at least 
> 24x24x24
>
>   acell   3*10.60
>   amu 69.72  74.9216
>   diemac 10.0
>   ecut 20.00             ! This is also too low
>   iscf 3
>   ixc 1
>   natom  2  nbdbuf 2
>   ntypat  2
>   rprim   0 .5 .5  .5 0 .5  .5 .5 0
>   xred 3*0.00d0 3*0.25d0
>   tnons 72*0.0
>   typat  1 2  tolwfr  1.e-20
>   znucl  31 33
>
>



-- 
Pierre-Matthieu Anglade