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-inwffil : will read wavefunctions from disk file AlAs.o_DS1_WFK
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 1
-P-0000
-P-0000  inwffil: ERROR
-P-0000   The file AlAs.o_DS1_WFK cannot be used to start the
-P-0000   present calculation. It was asked that the wavefunctions be accurate, but
-P-0000   at least one of the k points could not be generated from a symmetrical one.
-P-0000   dksqmax=    6.662397E-05
-P-0000   Action: check your wf file and k point input variables
-P-0000     (e.g. kptopt or shiftk might be wrong in the present dataset or the preparatory one.

Code: Select all

# Crystalline AlAs : 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

     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
  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   3*10.61        
    rprim   0.0  0.5  0.5    
            0.5  0.0  0.5    
            0.5  0.5  0.0   

#Definition of the atom types
   ntypat   2         
    znucl   13 33     

#Definition of the atoms
    natom   2         
    typat   1 2      
                       
     xred   0.0  0.0  0.0
            0.25 0.25 0.25  

#Gives the number of band, explicitely (do not take the default)
    nband   4         

#Exchange-correlation functional

      ixc   1             # LDA Teter Pade parametrization

#Definition of the planewave basis set

     ecut   15.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
    ngkpt   5  5  5          
  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   7          # Self-consistent calculation, using algorithm 5
    nstep   100        # Maximal number of SCF cycles
   diemac   9.0        # Although this is not mandatory, it is worth to

 optforces 1