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[avanderg <avanderg@mines.edu>]

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