The ABINIT Users Mailing List ( CLOSED )

["Gao Tao" <gaotaoscu@hotmail.com>]

Dr. Sir,

I am a new user of ABINIT package, and met a problem when using the ABINIT 
to calculate the phonon band structures and thermodynamical properties for 
LaNi5. The error appeared at the step of computating interatomic force 
constants,and the error information is as follow:

symdm9 : ERROR -
Informations are missing in the DDB.
The dynamical matrix number    17 cannot be built,
since no blok with wavevector 0.000000E+00  0.000000E+00  2.500000E-01
has been found.
Action : add the required blok in the DDB, or modify your input file.

I do not know what is wrong with my input files. Would you like to help and 
let me know 
which input file should be corrected? and which parameter should be 
adjusted?

Thanks in advance!

the input files are
1.trf2_4.in
2.trf2_1.in

1.trf2_4.in

!Input file for the ifc code. Analysis of the AlAs DDB                      


!Flags
ifcflag   1     ! Interatomic force constant flag

!Wavevector grid number 1 (coarse grid, from DDB)
 brav    4         ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
 ngqpt   4  4  4   ! Monkhorst-Pack indices
 nqshft  1         ! number of q-points in repeated basic q-cell
 q1shft  3*0.0

!Effective charges
    asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
 chneut   1     ! Charge neutrality requirement for effective charges.

!Interatomic force constant info
 dipdip  1      ! Dipole-dipole interaction treatment
 ifcana  1      ! Analysis of the IFCs
 ifcout 20      ! Number of IFC's written in the output, per atom
 natifc  1      ! Number of atoms in the cell for which ifc's are analysed
  atifc  1      ! List of atoms

2.trf2_1 is as follow,
trf2_1.in,
# Crystalline LaNi5 : computation of the phonon spectrum

  ndtset   10
#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.

    qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
    qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
    qpt4   2.50000000E-01  0.00000000E+00  0.00000000E+00
    qpt5   5.00000000E-01  0.00000000E+00  0.00000000E+00
    qpt6   2.50000000E-01  2.50000000E-01  0.00000000E+00
    qpt7   5.00000000E-01  2.50000000E-01  0.00000000E+00
    qpt8  -2.50000000E-01  2.50000000E-01  0.00000000E+00
    qpt9   5.00000000E-01  5.00000000E-01  0.00000000E+00
    qpt10 -2.50000000E-01  5.00000000E-01  2.50000000E-01

#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-22    # 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 2        # 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   9.486 9.486 7.527   # the length of primitive vecter(in Bohr)
   angdeg  90 90 120
   spgroup 191
#Definition of the atom types
  ntypat   2         # There are two types of atom
   znucl   57  28    # 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 La,
                     # type 2 is the Ni.

#Definition of the atoms
   natom   6                 # There are two atoms
   typat   1 2 2 2 2 2       # The first is of type 1 (La), the second is 
of 
type 2 (Ni).
                      
    xred   0.0  0.0  0.0
           1/3  2/3  0.0
           2/3  1/3  0.0
           1/2  0.0  1/2
           0.0  1/2  1/2
           1/2  1/2  1/2
#Gives the number of band, explicitely (do not take the default)
   nband   28 
   occopt  3      

#Exchange-correlation functional

     ixc   1             # LDA Teter Pade parametrization

#Definition of the planewave basis set

    ecut   3.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
   ngkpt   4  4  4          
 nshiftk   4              # Use one copy of grid only (default)
  shiftk   0.0 0.0 0.5    # This gives the usual fcc Monkhorst-Pack grid
           0.0 0.5 0.0
           0.5 0.0 0.0
           0.5 0.5 0.5

#Definition of the SCF procedure
    iscf   5          # Self-consistent calculation, using algorithm 5
   nstep   25         # Maximal number of SCF cycles
  diemac   9.0        # 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

_________________________________________________________________
免费下载 MSN Explorer:   http://explorer.msn.com/lccn/