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[yunhee.chang@kriss.re.kr]

Dear Abinit users,

I'm calculating the phonon dispersion of In/Si(111).

When I get the DDB files in one qpoint,
I used this attatched input file.

My question is sometimes the program stopped before generating the DDB file.
At that time, 1WF files are remained until the calculation works,
but I have to calculate this again from the first.

That means, in my case, I have 34 atoms, and I want to calculate 
the dynamical matrice all directions, so 102 _1WF files are generated.
After that, _DDB files are completed.
But the program stopped when _1WF70 generating,
I cannot get DDB file.
So I have to calculate from the first.
It wastes time.

Is there any methods to make the DDB file from combining 
previous 1WF files and remained 1WF files?

Would you give me any comments ?

===============================================================
Input file

# In/Si(111) surface phonon frequencies : 4x1 3BL 

   ndtset   1 
#Set 1 : ground state self-consistency

  getwfk    0            # Cancel default
  irdwfk    1
 
#Q vectors for all datasets

#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.

     nqpt   1            # One qpt for each dataset (only 0 or 1 allowed)
                         # This is the default for all datasets and must
                         #  be explicitly turned off for dataset 1.

      qpt     0.00000000E+00  3.75000000E-01  0.00000000E+00

#Sets 4-20 : Finite-wave-vector phonon calculations (defaults for all 
datasets)

#  getwfk   1          # Use GS wave functions from dataset1
   kptopt   3          # Need full k-point set for finite-Q response
   rfphon   1          # Do phonon response
  rfatpol   1 34       # Treat displacements of all atoms
    rfdir   1 1 1      # Do all directions (symmetry will be used)
   tolvrs   1.0d-8     # This default is active for sets 3-10

#######################################################################
#Common input variables
    occopt  3
    tsmear  0.0007

#Definition of the unit cell
    acell  2.105671378027334         3.647129810786902         
1.488934510353547     
    rprim  12.000000000000000        0.000000000000000         
0.000000000000000     
            0.000000000000000        2.000000000000000         
0.000000000000000     
            0.000000000000000        0.000000000000000        
40.000000000000000    

#Definition of the atom types
   ntypat   4         # There are two types of atom
    znucl   49 14 14 1     # The keyword "znucl" refers to the atomic number 
of the 
                      # possible type(s) of atom. The pseudopotential(s) 
                      # mentioned in the "files" file must correspond
                      # to the type(s) of atom. Here, type 1 is the Aluminum,
                      # type 2 is the Arsenic.

#Definition of the atoms
    natom   34        # There are two atoms
    typat   4*1 2*2 24*3 4*4  # The first is of type 1 (Al), the second is of 
type 2 (As).
     xcart    9.3145449716E+00  1.3097307778E-11  3.5798603754E+01
              1.3606848271E+01  3.6471298108E+00  3.4868864125E+01
              1.8204034033E+01  1.3097307778E-11  3.4922229595E+01
              2.2517191143E+01  3.6471298108E+00  3.5761064313E+01
              1.9545097323E+00  3.6471298108E+00  3.3979973018E+01
              4.5720644643E+00  1.3097307778E-11  3.4049554714E+01
              1.9169342997E-01  3.6471298108E+00  2.9710501521E+01
              6.1865971222E+00  1.3097307778E-11  2.9786975511E+01
              1.2687914641E+01  3.6471298108E+00  2.9816703471E+01
              1.8954132529E+01  1.3097307778E-11  2.9871941198E+01
              2.1103784115E+00  1.3097307778E-11  2.8013452290E+01
              8.4199989653E+00  3.6471298108E+00  2.8441577466E+01
              1.4766202072E+01  1.3097307778E-11  2.8258381435E+01
              2.1108685457E+01  3.6471298108E+00  2.8459009855E+01
              2.0925087160E+00  1.3097307778E-11  2.3626703016E+01
              8.4262397810E+00  3.6471298108E+00  2.3908505631E+01
              1.4743287625E+01  1.3097307778E-11  2.3805793528E+01
              2.1082047026E+01  3.6471298108E+00  2.3918289917E+01
              4.2515953949E+00  3.6471298108E+00  2.2289643764E+01
              1.0521292782E+01  1.3097307778E-11  2.2355434677E+01
              1.6869016225E+01  3.6471298108E+00  2.2346473658E+01
              2.3120760701E+01  1.3097307778E-11  2.2319607009E+01
              4.2113427561E+00  3.6471298108E+00  1.7867214124E+01
              1.0528356890E+01  1.3097307778E-11  1.7867214124E+01
              1.6845371024E+01  3.6471298108E+00  1.7867214124E+01
              2.3162385158E+01  1.3097307778E-11  1.7867214124E+01
              0.0000000000E+00  3.6471298108E+00  1.6378279614E+01
              6.3170141341E+00  1.3097307778E-11  1.6378279614E+01
              1.2634028268E+01  3.6471298108E+00  1.6378279614E+01
              1.8951042402E+01  1.3097307778E-11  1.6378279614E+01
              0.0000000000E+00  3.6471298108E+00  1.3608861425E+01
              6.3170141341E+00  1.3097307778E-11  1.3608861425E+01
              1.2634028268E+01  3.6471298108E+00  1.3608861425E+01
              1.8951042402E+01  1.3097307778E-11  1.3608861425E+01

#Gives the number of band, explicitely (do not take the default)
    nband   80        

#Exchange-correlation functional

      ixc   11            # GGA Perdew-Burke-Ernzerhof GGA functional

#Definition of the planewave basis set

     ecut  16.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
    ngkpt  4 16 1 
  nshiftk  1
   shiftk  0.5 0.5 0.0

#kptopt 1          # Option for the automatic generation of k points, taking
#Definition of the SCF procedure
     iscf   5          # Self-consistent calculation, using algorithm 5
    nstep   30         # Maximal number of SCF cycles
   diemac  12.0        # Although this is not mandatory, it is worth to
                       # precondition the SCF cycle. The model dielectric
                       # function used as the standard preconditioner
                       # is described in the "dielng" input variable section.
                       # The dielectric constant of AlAs is smaller that the 
one of Si (=12).

==============================================================================

Sincerly,
Yunhee Chang