The ABINIT Users Mailing List ( CLOSED )

[Y X WANG <wyxabinit@yahoo.com>]

Dear All,

When I calculating the phonon band structure of a
metallic hexagonal system, I meet some strange error.
(abinip-5.2.4 on PC cluster with 16 cpus). If the
k-mesh is decreased the job will run normally. The
memory is used about 20%, I think it is not caused by
memory.  

After below information appear, the job still run, but
no calculation is actually running.     

-P-0000 == DATASET  2
==================================================================
-P-0000
 mkfilename : getwfk/=0, take file _WFK from output of
DATASET   1.


 iofn2 : deduce lmnmax  =  16, lnmax  =   4,
                lmnmaxso=  16, lnmaxso=   4.
  distrb2: enter
  mpi_enreg%parareel=           0
  mpi_enreg%paralbd=           1
  mpi_enreg%paral_compil_respfn=           0
  distrb2: exit

Input file:
ndtset 3

jdtset 1 2 3
#Set 1 : ground state self-consistency

  getwfk1   0            # Cancel default
  kptopt1   1            # Automatic generation of k
points, taking
                         # into account the symmetry
    nqpt1   0            # Cancel default
  tolvrs1   1.0d-18      # SCF stopping criterion
(modify default)
  rfphon1   0            # Cancel default

#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.
     qpt1       0.00000000E+00  0.00000000E+00 
0.00000000E+00
     qpt2   0.00000000E+00  0.00000000E+00 
0.00000000E+00
     qpt3   0.00000000E+00  0.00000000E+00 
0.00000000E+00

#       qpt4       1.42857143E-01  0.00000000E+00 
0.00000000E+00
        qpt4       1.66666667E-01  0.00000000E+00 
0.00000000E+00
#Set 2 : Response function calculation of d/dk wave
function

    iscf2   -3         # Need this non-self-consistent
option for d/dk
  kptopt2   2          # Modify default to use
time-reversal symmetry
  rfphon2   0          # Cancel default
  rfelfd2   2          # Calculate d/dk wave function
only
  tolvrs2   0.0        # Cancel default for d/dk
  tolwfr2   1.0d-15    # Use wave function residual
criterion instead

#Set 3 : Response function calculation of Q=0 phonons
and electric field pert.

  getddk3   2          # d/dk wave functions from last
dataset
  kptopt3   2          # Modify default to use
time-reversal symmetry
  rfelfd3   3          # Electric-field perturbation
response only

#Sets 4-10 : 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 6        # 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

#Definition of the unit cell
   acell    5.4051437527E+00  5.4051437527E+00 
1.4051880636E+01 Bohr
  angdeg    90 90 120

#Definition of the atom types
   ntypat   2         # There are two types of atom
    znucl   75 5      # 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   6         # There are two atoms
    typat   1 1 2 2 2 2       # The first is of type 1
(Al), the second is of type 2 (As).

      xred    3.3333333333E-01  6.6666666667E-01 
2.5000000000E-01
              6.6666666667E-01  3.3333333333E-01 
7.5000000000E-01
              3.3333333333E-01  6.6666666667E-01 
5.4742730961E-01
              6.6666666667E-01  3.3333333333E-01 
4.7427309611E-02
              6.6666666667E-01  3.3333333333E-01 
4.5257269039E-01
              3.3333333333E-01  6.6666666667E-01 
9.5257269039E-01

#Gives the number of band, explicitely (do not take
the default)
    nband   36

#Exchange-correlation functional

      ixc   7             # LDA Teter Pade
parametrization

#Definition of the planewave basis set

     ecut   40           # Maximal kinetic energy
cut-off, in Hartree
#Definition of the k-point grid
    ngkpt   18 18 10
  nshiftk   1              # Use one copy of grid only
(default)
   shiftk   0.5 0.5 0.5
     iscf   5
    nstep   200        # Maximal number of SCF cycles
   diemac   2.0        # 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 
   occopt   3



       
____________________________________________________________________________________
Got a little couch potato? 
Check out fun summer activities for kids.
http://search.yahoo.com/search?fr=oni_on_mail&p=summer+activities+for+kids&cs=bz