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[<ilukacevic@fizika.unios.hr>]

Yes, I know. It's a quite an old input file and I can't remember how it got 
in.
But how do I get rid of its influence? Why does the program stop, with this
message, if there's no chneut variable in the input file?

Thank you all for the trouble!

Igor L.


#SiO2 rutile (tetragonal) structure
#Response function calculation for :
#    * Lattice dynamic q different from zero
#      close to gamma point

   ndtset   4

# Set 1 :  Initial self-consistent run

  kptopt1   1
  tolvrs1   5.0d-19  # need excellent convergence of GS quantities for RF runs
   nstep1   100
  prtden1   1
#  nbdbuf 0

# Set 2 : Calculate the  NSCF
  getden2   1
  getwfk2   1
  iscf2    -2
  kptopt2   3
  nqpt2     0
  nstep2    800
  tolwfr2   1.0d-18   #only wf convergence can be monitored here

# Wave fun 1  q   x x x
   nstep3   800
  getden3   1
  getwfk3   2
    iscf3  -2
  kptopt3   3        #not use time-reversal symmetry only for k points
    nqpt3   1        #one wave vector will be specified
     qpt3   1/30 1/30 0
   rfdir3   1 1 1    #symmetry set of directions needed
  tolwfr3   1.0d-18  #only wf convergence can be monitored here

# Set  :  PHONONS1  response-function calculations for phonons
# getden4   1
  getwfk4   2
  getwfq4   3
  kptopt4   3        #not use time-reversal symmetry only for k points
    nqpt4   1
     qpt4   1/30 1/30 0
  rfphon4   1        #do atomic displacement perturbation
 rfatpol4   1 6      #do for all atoms
   rfdir4   1 1 1    # not use symmetry ???
  tolvrs4   1.0d-4   #need reasonable convergence of 1st-order quantities

#*************************************************************************

#Common input data

# Space group info
  spgroup   136
   brvltt  -1
#   chneut   1
   kptopt   3

#Definition of the atom types and atoms
   ntypat   2
    znucl   14 8
    natom   6
    natrd   2
    typat   1 2

# xred  COPY RELAXED RESULT FROM PREVIOUS CALCULATION
    acell  2*7.5107092833E+00  4.8787342408E+00       #44 GPa
     xred  0.0               0.0               0.0
           3.0240720520E-01  3.0240720520E-01  0.0

#Gives the number of bands, explicitely (do not take the default)
   nband   16            # For an insulator (if described correctly as an
                         # insulator by DFT), conduction bands should not
                         # be included in response-function calculations
  occopt   1

#Definition of the plane wave basis set
    ecut   70            # Maximum kinetic energy cutoff (Hartree)
  ecutsm   0.1           # Smoothing energy needed for lattice paramete
                         # optimization. This will be retained for
                         # consistency throughout

#Definition of the k-point grid
  kptopt   1              # Use symmetry and treat only inequivalent points
   ngkpt   30 30 4
 nshiftk   1              # Use one copy of grid only (default)
  shiftk   0.5 0.5 0.5    # This choice of origin for the k point grid
                          # preserves the hexagonal symmetry of the grid,
                          # which would be broken by the default choice.

#Definition of the self-consistency procedure
  diemac  4.0
    iscf  5              # Use CG for SCF cycle
   nstep  100            # Maxiumum number of SCF iterations

     ixc  3

timopt   2