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[truefriends@163.com]

Hi all,

   There is an error message confused me in phonon spectrum calculations with
PAW potential. The error message says,

 " pawgylm : BUG -
  rfgd array must be allocated (atom   1) !
  Action : contact ABINIT group."

   It always says the rfgd array must be allocated, but which input parameter 
should I set about it? Is it due to that ABINIT can not calculated phonon 
with 
PAW potential? The following is my input file. Any information is appreciated
bout my question. Thank you very much!

Best regards,

Liu



# Crystalline bcc Mo : computation of the phonon spectrum with paw.

   ndtset   9
#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   2.50000000E-01  0.00000000E+00  0.00000000E+00
       qpt4   5.00000000E-01  0.00000000E+00  0.00000000E+00
       qpt5   2.50000000E-01  2.50000000E-01  0.00000000E+00
       qpt6   2.50000000E-01  2.50000000E-01  2.50000000E-01
       qpt7  -2.50000000E-01  2.50000000E-01  2.50000000E-01
       qpt8   5.00000000E-01  5.00000000E-01  2.50000000E-01
       qpt9   5.00000000E-01  5.00000000E-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   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 1        # 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
 ecut 22
pawecutdg 40
 acell 3*5.94734843  
 rprim   -0.5 .5 .5  
         .5  -0.5  .5 
         .5  .5 -0.5
 typat  1 
 xred  0.0 0.0 0.0
 znucl 42.0
 ixc    11 
 natom  1 
 nband 30
 
 ntypat  1
# occopt 4
#Definition of the k-point grid
    ngkpt    4 4 4         
  nshiftk   2
  shiftk  0.25  0.25  0.25
           -0.25 -0.25 -0.25  

rfgd_allocated  1

iscf 4