The ABINIT Users Mailing List ( CLOSED )

[uludoganmustafa@yahoo.com]

Dear Sir,
I am trying to calculate the phonon band structure of
a cubic BaTiO3 with PBE by using abinit-4.4.4 anaddb .
I know the discussion of non-zero acoustic phonons at
GAmma point with PBE exchange correlation. I have
checked the help files , Test_v2 and postings here but
I could not resolved my problem.I used mrgddb to join
the DDB files obtained for different q points, it
worked fine. But when I tried to run anaddb , I get
bus error on MAC G5 system 
*******************************************************
================================================================================

 Calculation of the interatomic forces

-begin at tcpu      0.060  and twall     21.567 sec
 mkifc9 : enter chkrp9
 mkifc9 : exit chkrp9
 mkifc9 : enter smpbz
       Homogeneous q point set in the B.Z.
       Simple Lattice Grid
Bus error


***************************************************************
or  I get on linux IFC system
***************************************************************



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

 Calculation of the interatomic forces

-begin at tcpu      0.090  and twall     34.942 sec
 ewald9 : ERROR -
  The distance between two atoms seem to vanish.
  This is not allowed.
  Action : check the input for the atoms number    1
and    2.

 leave_new : decision taken to exit ...
1
********************************************************

In Test_v2, I checked the ddb of example 18, one of
the main difference between my ddb and example is
non-stationary and stationary components . I do not
have stationary components. 

I appreciate any help to solve this problem.
Yours Sincerely
Mustafa Uludogan

Here is my abinit input file
***********************************************************
# BaTiO3 molecule
#
# In this input file, the location of the information
on this or that line
# is not important : a keyword is located by the
parser, and the related
# information should follow.
# The "#" symbol indicate the beginning of a comment :
the remaining
# of the line will be skipped.

#Define the different datasets
ndtset 8              # 20 datasets

#Definition of the planewave basis set
ecut     42    # Maximal plane-wave kinetic energy
cut-off, in Hartree
#Definition of the unit cell
acell   4.00  4.00  4.00  Angstr   # The keyword
"acell" refers to the
                                  # lengths of the
primitive vectors (in eV)
angdeg 90 90 90
# DATASET 2
getwfk2   1              # Will use the converged
wavefunction from the
                        # previous dataset to start
the new dataset computation
rfphon2  1
rfdir2 1 1 1
nqpt2 1
qpt2 0 0 0
rfasr2 1
rfatpol2   1 5
kptopt2 2
#DATASET 3
getwfk3   1              # Will use the converged
wavefunction from the
                        # previous dataset to start
the new dataset computation
rfphon3  1
rfdir3 1 1 1
nqpt3 1
qpt3 0 0.5 0.5
rfasr3 1
rfatpol3   1 5
kptopt3 3

#DATASET 4
getwfk4   1              # Will use the converged
wavefunction from the
                        # previous dataset to start
the new dataset computation
rfphon4  1
rfdir4 1 1 1
nqpt4 1
qpt4 0.5 0.5 0.5
rfasr4 1
rfatpol4   1 5
kptopt4 3

#DATASET 5
getwfk5   1              # Will use the converged
wavefunction from the
                        # previous dataset to start
the new dataset computation
rfphon5  1
rfdir5 1 1 1
nqpt5 1
qpt5 0.5 0 0
rfasr5 1
rfatpol5   1 5
kptopt5 3

#DATASET 6
getwfk6   1              # Will use the converged
wavefunction from the
                        # previous dataset to start
the new dataset computation
rfphon6  1
rfdir6 1 1 1
nqpt6 1
qpt6 0.25 0.25 0.25
rfasr6 1
rfatpol6   1 5
kptopt6 3

#DATASET 7
getwfk7   1              # Will use the converged
wavefunction from the
                        # previous dataset to start
the new dataset computation
rfphon7  1
rfdir7 1 1 1
nqpt7 1
qpt7 0.125 0.125 0.125
rfasr7 1
rfatpol7   1 5
kptopt7 3

#DATASET 8
getwfk8   1              # Will use the converged
wavefunction from the
                        # previous dataset to start
the new dataset computation
rfphon8  1
rfdir8 1 1 1
nqpt8 1
qpt8 0.375 0.375 0.375
rfasr8 1
rfatpol8   1 5
kptopt8 3



nbdbuf 2
nband 40                # Gives number of bands,
occupied plus possibly unoccupied,
                        # for which wavefunctions are
being computed along with eigenvalues.
occopt   0              # Gaussian smearing,
corresponding to the 0 order Hermite polynomial of
Methfessel and Paxton.
                        #           o Smeared delta
function : 1.0d0*exp(-xx**2)/sqrt(pi)
occ       2.00  2.00  2.00  2.00  2.00  2.00  2.00 
2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  0.00
 0.00  0.00  0.00
  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 0.00  0.00  0.00
  0.00  0.00  0.00  0.00

#tphysel   1500 Kelvin
#tsmear   0.020          # Gives the broadening of
occupation numbers occ, in the metallic cases
(occopt=3, 4, 5, 6 and 7).
#tphysel  1200 K
#Definition of the atom types
ntypat 3          # There are three types of atom
znucl 56  22  8   # 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, the
only type is Hydrogen.


#Definition of the atoms
natom 5           # There are five atoms
typat 1 2 3 3 3       # They both are of type 1, that
is, Hydrogen
xred             # This keyword indicate that the
location of the atoms
                  # will follow, one triplet of number
for each atom
  0.0000000000000000  0.0000000000000000 
0.0000000000000000    # Triplet giving the reduced
coordinates of atom 1
  0.5000000000000000  0.5000000000000000 
0.5000000000000000    # Triplet giving the reduced
coordinates of atom 2
  0.0000000000000000  0.5000000000000000 
0.5000000000000000    # Triplet giving the reduced
coordinates of atom 3
  0.5000000000000000  0.0000000000000000 
0.5000000000000000    # Triplet giving the reduced
coordinates of atom 4
  0.5000000000000000  0.5000000000000000 
0.0000000000000000    # Triplet giving the reduced
coordinates of atom 5

#Definition of the k-point grid
prtvol 2
kptopt 1         #1=> rely on ngkpt or kptrlatt, as
well as on nshiftk and shiftk to set up the k points.
                 # Take fully into account the
symmetry to generate the k points in the Irreducible
Brillouin Zone only.
                 # (This is the usual mode for GS
calculations)
nshiftk 1        # This parameter gives the number of
shifted grids to be used concurrently to generate the
full grid of k points.
                 #It can be used with primitive grids
defined either from ngkpt or kptrlatt.
                 # The maximum allowed value of
nshiftk is 8. The values of the shifts are given by
shiftk.
shiftk 0.5 0.5 0.5  # When the primitive vectors of
the lattice do NOT form a FCC or a BCC lattice,
                    # the usual (shifted)
Monkhorst-Pack grids are formed by using nshiftk=1 and
shiftk 0.5 0.5 0.5 .
                    # This is often the preferred k
point sampling. For a non-shifted Monkhorst-Pack grid,
                    # use nshiftk=1 and shiftk 0.0 0.0
0.0 , but there is little reason to do that.
ngkpt 8  8  8         # Used when kptopt>=0, if
kptrlatt has not been defined (kptrlatt and ngkpt are
exclusive of each other).
                    #  Its three positive components
give the number of k points of Monkhorst-Pack grids
                    # (defined with respect to
primitive axis in reciprocal space) in each of the
three dimensions.
                    # ngkpt will be used to generate
the corresponding kptrlatt input variable.
                    # The use of nshiftk and shiftk,
allows to generate shifted grids, or Monkhorst-Pack
grids defined
                    # with respect to conventional
unit cells.

#Definition of the SCF procedure
nstep 100          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row,
the difference
                  # between two consecutive
evaluations of total energy
                  # differ by less than toldfe (in eV)
iscf  5           #=5 => SCF cycle, CG based on the
minim. of the energy
ixc   11           # 11=> GGA, Perdew-Burke-Ernzerhof
GGA functional
#diemac 1.0        # Although this is not mandatory,
it is worth to
                  # precondition the SCF cycle. The
model dielectric
#diemix 0.5        # function used as the standard
preconditioner
                  # is described in the "dielng" input
variable section.
                  # Here, we follow the prescriptions
for molecules
                  # in a big box
# parallelization
localrdwf 1
wfoptalg  1
nbdblock 2