The ABINIT Users Mailing List ( CLOSED )

[sarapizzinato@yahoo.it]

Dear all,

  I'm trying to calculate phonon dispersion and thermal properties for an 
hexagonal metal.

I've followed the tutorials (old and 4.6.1 version) but I can't understand 
how to choose qpt in abinip in order to perform anaddb calculations. I’ve 
followed the suggestions in trf2_1 to select qpt in abinip input file but 
when I merge the DDB files and I start anaddb, it seems that something is 
missing in DDB blocks when I start anaddb calculations. I've tried different 
qph1l in anaddb input file but everytime I have the same problem. The run 
ends with this comment: 
  "Informations are missing in the DDB.
  In blok     3 the following element is missing :
  idir1,ipert1,idir2,ipert2=   1   5   1   5
  Action : add the required information in the DDB,
  or modify your input file."
 
Could anybody help me and tell me what I'm doing wrong, please?

I send you my abinit and anaddb input files and log file for anaddb.

Thanking you most sincerely for your time and consideration, I look forward 
to hearing from you soon.


Sara Pizzinato
Instituto de Catálisis y Petroleoquímica - CSIC 
28049 Campus de Cantoblanco - MADRID
Spain



ABINIT INPUT FILE

# Crystalline TiAs : computation of the phonon spectrum

   ndtset   32
#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-22      # 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           1.25000000E-01  0.00000000E+00  0.00000000E+00
     qpt5          2.50000000E-01  0.00000000E+00  0.00000000E+00
    qpt6           3.75000000E-01  0.00000000E+00  0.00000000E+00
    qpt7           5.00000000E-01  0.00000000E+00  0.00000000E+00
    qpt8           1.25000000E-01  1.25000000E-01  0.00000000E+00
    qpt9           2.50000000E-01  1.25000000E-01  0.00000000E+00
     qpt10          3.75000000E-01  1.25000000E-01  0.00000000E+00
    qpt11           2.50000000E-01  2.50000000E-01  0.00000000E+00
    qpt12           3.75000000E-01  2.50000000E-01  0.00000000E+00
    qpt13           0.00000000E+00  0.00000000E+00  2.50000000E-01
    qpt14           1.25000000E-01  0.00000000E+00  2.50000000E-01
    qpt15           2.50000000E-01  0.00000000E+00  2.50000000E-01
   qpt16            3.75000000E-01  0.00000000E+00  2.50000000E-01
    qpt17           5.00000000E-01  0.00000000E+00  2.50000000E-01
    qpt18           1.25000000E-01  1.25000000E-01  2.50000000E-01
    qpt19           2.50000000E-01  1.25000000E-01  2.50000000E-01
    qpt20           3.75000000E-01  1.25000000E-01  2.50000000E-01
   qpt21            2.50000000E-01  2.50000000E-01  2.50000000E-01
    qpt22           3.75000000E-01  2.50000000E-01  2.50000000E-01
   qpt23            0.00000000E+00  0.00000000E+00  5.00000000E-01
   qpt24            1.25000000E-01  0.00000000E+00  5.00000000E-01
    qpt25           2.50000000E-01  0.00000000E+00  5.00000000E-01
   qpt26            3.75000000E-01  0.00000000E+00  5.00000000E-01
   qpt27            5.00000000E-01  0.00000000E+00  5.00000000E-01
   qpt28            1.25000000E-01  1.25000000E-01  5.00000000E-01
  qpt29             2.50000000E-01  1.25000000E-01  5.00000000E-01
  qpt30             3.75000000E-01  1.25000000E-01  5.00000000E-01
  qpt31             2.50000000E-01  2.50000000E-01  5.00000000E-01
  qpt32             3.75000000E-01  2.50000000E-01  5.00000000E-01

#Set 2 : Response function calculation of d/dk wave function 

    iscf2   -3         # Need this non-self-consistent option for d/dk
  kptopt2   3          # 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-08    # Use wave function residual criterion instead



#Sets 3-10 : 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   10d-09     # This default is active for sets 3-10

#######################################################################
#Common input variables

#Definition of the unit cell
    acell  6.7438203838E+00  6.7438203838E+00  2.2586719505E+01         
    rprim        1 0 0    -0.5 8.6602540378E-01 0   0 0 1
                

#Definition of the atom types
   ntypat   2         # There are two types of atom
    znucl   22 33     # 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 titanium,
                      # type 2 is the Arsenic.

#Definition of the atoms
    natom   8         # There are two atoms
   typat 1 1 1 1 2 2 2 2 # The first is of type 1 (Ti), the second is of type 
2 (As).
                       
xred 1/3 2/3 0.125 1/3 2/3 0.375 2/3 1/3 0.875 2/3 1/3 0.625 0 0 0 0 0 0.5 
2/3 1/3 0.25 1/3 2/3 0.75
         
          

#Gives the number of band, explicitely (do not take the default)
    nband   40        

#Exchange-correlation functional

      ixc   1             # LDA Teter Pade parametrization

#Definition of the planewave basis set

     ecut   3         # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
    ngkpt   8  8  4          
  nshiftk  1             # Use one copy of grid only (default)
   shiftk   0.0 0.0 0.5    
            
#Definition of the SCF procedure
     iscf   3          # Self-consistent calculation, using algorithm 5
    nstep   200         # Maximal number of SCF cycles
   diemac  10d+6        
fixmom -99.99d0
enunit 2
occopt 3
tsmear 0.001



ANADDB INPUT FILE

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

!Flags
 ifcflag   1     ! Interatomic force constant flag
 thmflag   1     ! Thermal flag. Gives Internal energy, entropy,
# dieflag   1     ! Frequency-dependent Dielectric tensor flag                

!Effective charges
     asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
 chneut    2
 enunit    2

!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  2      ! Number of atoms in the cell for which ifc's are analysed
  atifc  1 2      ! List of atoms
  

!Thermal information
  nchan   1250   ! # of channels for the DOS with channel width 1 cm-1
  nwchan  5      ! # of different channel widths from this integer down to 1 
cm-1
  thmtol  0.005  ! Tolerance on thermodynamical function fluctuations
  ntemper 200     ! Number of temperatures
  temperinc 5  ! Increment of temperature in K for temperature dependency
  tempermin 50  ! Minimal temperature in Kelvin
 # dostol 0.25

#!Wavevector grid number 1 (coarse grid, from DDB)
  brav    4    ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
  ngqpt   8 8 4  ! Monkhorst-Pack indices 
  nqshft  1         ! number of q-points in repeated basic q-cell era 4
  q1shft 0.0 0.0 0.0

#!Phonon band structure output for bads2eps

eivec 4

#!Wavevector grid number 2
  ng2qpt   8 8 4  ! sample the BZ up to ngqpt2
  ngrids   1         ! number of grids of increasing size
  q2shft   0.0 0.0 0.0
           

!Wavevector list number 1 (Reduced coordinates and normalization factor)      
   
  nph1l    37    ! number of phonons in list 1                               
  qph1l 
0.0   0.0  0.0    1.0     #Gamma point
0.0375  0.0375  0.0    1.0
0.0750  0.0750 0.0    1.0
0.1125  0.1125  0.0    1.0
0.1500  0.1500 0.0 1.0
0.1875  0.1875 0.0 1.0
0.2250  0.2250 0.0 1.0
0.2625  0.2625 0.0 1.0
0.3000  0.3000 0.0 1.0
1/3     1/3    0.0 1.0    # K point
1/3     1/3    0.0750 1.0
1/3     1/3    0.1125 1.0
1/3     1/3    0.1875 1.0
1/3     1/3    0.2625 1.0
1/3     1/3    0.3000 1.0
1/3     1/3    0.3750 1.0
1/3     1/3    0.4125 1.0
1/3     1/3    0.4875 1.0
1/3     1/3    0.5    1.0 #H point 
0.3375  0.3750 0.5    1.0
0.3750  0.4500 0.5    1.0
0.4125  0.6250 0.5    1.0
0.4500  0.9000 0.5    1.0
0.5000  1.0000 0.5    1.0  # L point
0.5375  1.0000 0.5    1.0
0.5750  1.0000 0.5    1.0
0.6125  1.000  0.5    1.0
0.650   1.0000 0.5    1.0
0.6875  1.0    0.5    1.0
0.7250  1.0    0.5    1.0
0.7625  1.0    0.5    1.0
0.8000  1.0    0.5    1.0
0.8375  1.0    0.5    1.0
0.8750  1.0    0.5    1.0
0.9125  1.0    0.5    1.0
0.9500  1.0    0.5    1.0
1.0000  1.0    0.5    1.0  # A point
 

            
#!Wavevector list number 2 (Gamma point only, with limiting direction         
    
#!           in cartesian coordinates. )                                      
    
  nph2l  1         ! number of phonons in list 2                              
 
  qph2l  1.0 0.0 0.0    0.0             


ANADDB OUTPUT FILE


 Version 4.4.4  of ANADDB 
 (sequential version, prepared for a hp computer) 

 Copyright (C) 1998-2004 ABINIT group . 
 ANADDB comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

 ABINIT is a project of the Universite Catholique de Louvain,
 Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
 Please read ~ABINIT/Infos/acknowledgments.htm for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

 Starting date : Thu 18 Aug 2005.
  
  Give name for      formatted input file : 
 TiAs_trf2_1a_anaddb.in
  Give name for     formatted output file : 
 TiAs_trf2_1a_anaddb.out
  Give name for input derivative database : 
 TiAs_trf2_1aDDB
  Give name for output molecular dynamics : 
 TiAs_trf2_1a_phonons
  Give name for input elphon matrix elements  (GKK file): 
 TiAs_trf2_1a_moldyn


 Read the input file

-begin at tcpu      0.000  and twall      0.025 sec
 inprep8 : open file TiAs_trf2_1aDDB
  inprep8 : nband(1)= 40
        occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
             0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
             0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
             0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
             0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
             0.20000000000000D+01  0.99718853935012D-09  0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
             0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
             0.00000000000000D+00
 instrng :   102 lines of input have been read
 will read the inputs completely
 read the inputs completely

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

 -outvars9: echo values of input variables ----------------------

 Flags :
     ifcflag         1
     thmflag         1
 Miscellaneous information :
      enunit         2
       eivec         4
         asr         1
      chneut         2
 Interatomic Force Constants Inputs :
      dipdip         1
      ifcana         1
      ifcout        20
      natifc         2
       atifc         1         2
 Description of grid 1 :
        brav         4
       ngqpt         8         8         4
      nqshft         1
      q1shft
                     0.00000000E+00  0.00000000E+00  0.00000000E+00
 Thermal information :
       nchan      1250
      nwchan         5
      dostol         2.50000000E-01
      thmtol         5.00000000E-03
     ntemper       200
   temperinc         5.00000000E+00
   tempermin         5.00000000E+01
 Description of grid 2 :
      ng2qpt         8         8         4
      ngrids         1
      q2shft         0.00000000E+00  0.00000000E+00  0.00000000E+00
 First list of wavevector (reduced coord.) :
       nph1l        37
       qph1l
                     0.00000000E+00  0.00000000E+00  0.00000000E+00    
1.000E+00
                     3.75000000E-02  3.75000000E-02  0.00000000E+00    
1.000E+00
                     7.50000000E-02  7.50000000E-02  0.00000000E+00    
1.000E+00
                     1.12500000E-01  1.12500000E-01  0.00000000E+00    
1.000E+00
                     1.50000000E-01  1.50000000E-01  0.00000000E+00    
1.000E+00
                     1.87500000E-01  1.87500000E-01  0.00000000E+00    
1.000E+00
                     2.25000000E-01  2.25000000E-01  0.00000000E+00    
1.000E+00
                     2.62500000E-01  2.62500000E-01  0.00000000E+00    
1.000E+00
                     3.00000000E-01  3.00000000E-01  0.00000000E+00    
1.000E+00
                     3.33333333E-01  3.33333333E-01  0.00000000E+00    
1.000E+00
                     3.33333333E-01  3.33333333E-01  7.50000000E-02    
1.000E+00
                     3.33333333E-01  3.33333333E-01  1.12500000E-01    
1.000E+00
                     3.33333333E-01  3.33333333E-01  1.87500000E-01    
1.000E+00
                     3.33333333E-01  3.33333333E-01  2.62500000E-01    
1.000E+00
                     3.33333333E-01  3.33333333E-01  3.00000000E-01    
1.000E+00
                     3.33333333E-01  3.33333333E-01  3.75000000E-01    
1.000E+00
                     3.33333333E-01  3.33333333E-01  4.12500000E-01    
1.000E+00
                     3.33333333E-01  3.33333333E-01  4.87500000E-01    
1.000E+00
                     3.33333333E-01  3.33333333E-01  5.00000000E-01    
1.000E+00
                     3.37500000E-01  3.75000000E-01  5.00000000E-01    
1.000E+00
                     3.75000000E-01  4.50000000E-01  5.00000000E-01    
1.000E+00
                     4.12500000E-01  6.25000000E-01  5.00000000E-01    
1.000E+00
                     4.50000000E-01  9.00000000E-01  5.00000000E-01    
1.000E+00
                     5.00000000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     5.37500000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     5.75000000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     6.12500000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     6.50000000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     6.87500000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     7.25000000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     7.62500000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     8.00000000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     8.37500000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     8.75000000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     9.12500000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     9.50000000E-01  1.00000000E+00  5.00000000E-01    
1.000E+00
                     1.00000000E+00  1.00000000E+00  5.00000000E-01    
1.000E+00
 Second list of wavevector (cart. coord.) :
       nph2l         1
       qph2l
                     1.00000000E+00  0.00000000E+00  0.00000000E+00    
0.000E+00

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

 read the DDB information and perform some checks

-begin at tcpu      0.050  and twall      0.083 sec

 Unit cell volume ucvol=  8.8960206E+02 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  1.20000000E+02 degrees
 symatm: atom number    1 is reached starting at atom
   1  3  4  2  4  2  1  3  1  3  4  2  4  2  1  3  1  3  4  2  4  2  1  3
 symatm: atom number    2 is reached starting at atom
   2  4  3  1  3  1  2  4  2  4  3  1  3  1  2  4  2  4  3  1  3  1  2  4
 symatm: atom number    3 is reached starting at atom
   3  1  2  4  2  4  3  1  3  1  2  4  2  4  3  1  3  1  2  4  2  4  3  1
 symatm: atom number    4 is reached starting at atom
   4  2  1  3  1  3  4  2  4  2  1  3  1  3  4  2  4  2  1  3  1  3  4  2
 symatm: atom number    5 is reached starting at atom
   5  5  6  6  6  6  5  5  5  5  6  6  6  6  5  5  5  5  6  6  6  6  5  5
 symatm: atom number    6 is reached starting at atom
   6  6  5  5  5  5  6  6  6  6  5  5  5  5  6  6  6  6  5  5  5  5  6  6
 symatm: atom number    7 is reached starting at atom
   7  8  8  7  8  7  7  8  7  8  8  7  8  7  7  8  7  8  8  7  8  7  7  8
 symatm: atom number    8 is reached starting at atom
   8  7  7  8  7  8  8  7  8  7  7  8  7  8  8  7  8  7  7  8  7  8  8  7


 rdddb9 : read    32 blocks from the input DDB

…

Now the whole DDB is in central memory
 gtblk9 : enter gtblk9
 gtblk9 : COMMENT -
  The blok     1 with type 0,
  does not match the requirement rftyp= 1.
 gtblk9 : COMMENT -
  The blok     2 with type 4,
  does not match the requirement rftyp= 1.
 gtblk9 : COMMENT -
  The blok     3 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    1    1    1   10 1135
 gtblk9 : COMMENT -
  The blok     3 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    2    1    1   10 1136
 gtblk9 : COMMENT -
  The blok     3 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    2    1    2   10 1178
 gtblk9 : COMMENT -
  The blok     3 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    3    1    1   10 1137
 gtblk9 : COMMENT -
  The blok     3 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    3    1    2   10 1179
 gtblk9 : COMMENT -
  The blok     3 does not match the requirement
  because it lacks the element with
  idir1,ipert1,idir2,ipert2,index=    3    1    3   10 1221
 gtblk9 : COMMENT -
  The blok     4 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok     5 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok     6 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok     7 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok     8 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok     9 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    10 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    11 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    12 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    13 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    14 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    15 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    16 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    17 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    18 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    19 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    20 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    21 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    22 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    23 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    24 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    25 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    26 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    27 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    28 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    29 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    30 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    31 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 : COMMENT -
  The blok    32 with gamma(1)= 1,
  does not match the requirement blkgam= 0.
 gtblk9 :
  Unable to find block corresponding to the following specifications :
 Type (rfmeth) =  1
 ider qphon(3)         qphnrm   rfphon rfelfd rfstrs
   1  0.00  0.00  0.00  0.00      1      2      0
   2 -0.00 -0.00 -0.00  0.00      1      2      0

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

 Dielectric Tensor and Effective Charges

-begin at tcpu      0.230  and twall      0.315 sec
 The Gamma block is :     33

 Metallic case : effective charges are set to 0

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

 Calculation of the interatomic forces

-begin at tcpu      0.230  and twall      0.317 sec
 mkifc9 : enter chkrp9 
 mkifc9 : exit chkrp9 
 mkifc9 : enter smpbz 
       Homogeneous q point set in the B.Z.
       Hexagonal Lattice Grid
 Grid q points  :      256
 greater than 80, so only write 20 of them
  1)   0.00000000E+00  0.00000000E+00  0.00000000E+00
  2)   1.25000000E-01  0.00000000E+00  0.00000000E+00
  3)   2.50000000E-01  0.00000000E+00  0.00000000E+00
  4)   3.75000000E-01  0.00000000E+00  0.00000000E+00
  5)   5.00000000E-01  0.00000000E+00  0.00000000E+00
  6)  -3.75000000E-01  0.00000000E+00  0.00000000E+00
  7)  -2.50000000E-01  0.00000000E+00  0.00000000E+00
  8)  -1.25000000E-01  0.00000000E+00  0.00000000E+00
  9)   0.00000000E+00  1.25000000E-01  0.00000000E+00
 10)   1.25000000E-01  1.25000000E-01  0.00000000E+00
 11)   2.50000000E-01  1.25000000E-01  0.00000000E+00
 12)   3.75000000E-01  1.25000000E-01  0.00000000E+00
 13)   5.00000000E-01  1.25000000E-01  0.00000000E+00
 14)  -3.75000000E-01  1.25000000E-01  0.00000000E+00
 15)  -2.50000000E-01  1.25000000E-01  0.00000000E+00
 16)  -1.25000000E-01  1.25000000E-01  0.00000000E+00
 17)   0.00000000E+00  2.50000000E-01  0.00000000E+00
 18)   1.25000000E-01  2.50000000E-01  0.00000000E+00
 19)   2.50000000E-01  2.50000000E-01  0.00000000E+00
 20)   3.75000000E-01  2.50000000E-01  0.00000000E+00
 mkifc9 : exit smpbz 
 mkifc9 : enter symdm9 
 symdm9 : ERROR -
  Informations are missing in the DDB.
  In blok     3 the following element is missing :
  idir1,ipert1,idir2,ipert2=   1   5   1   5
  Action : add the required information in the DDB,
  or modify your input file.

 leave_new : decision taken to exit ...