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[g0203654@nus.edu.sg]

Dear all,
    I am in desperation when I try to do phonon calculation on Al(The phonon 
input is listed here). As I run it from scf the calculation does not stop and 
the log file gives out info like this 

 cgwf3: problem of minimisation (likely metallic), set resid to -2

    I use 4.0.4 version
    Anybody can help?

    ROngqin Wu from National University of Singapore
    
#Definition of occupation number
 occopt 7
 tsmear 0.05

#Response-function calculation, with q=0
  rfphon   1            # Will consider phonon-type perturbation
 rfatpol   1 1          # All the atoms will be displaced
   rfdir   1 1 1        # Along all reduced coordinate axis
    nqpt   1            # One wavevector is to be considered
     qpt   0.0 0.5 0.5  # This wavevector is q=0 (Gamma)
  kptopt   3            # Automatic generation of k points, taking
                        # into account the time-reversal symmetry only
  tolvrs   1.0d-12      # SCF stopping criterion
    iscf   5            # Self-consistent calculation, using algorithm 5
  irdwfk   1            # Read the ground-state wavefunctions

#Definition of the unit cell
acell 3*7.66           # This is equivalent to   10.61 10.61 10.61
rprim  0.0  0.5  0.5   # In lessons 1 and 2, these primitive vectors
       0.5  0.0  0.5   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1
       0.5  0.5  0.0   # that is, the default.

#Definition of the atom types
ntype 1                # There are two types of atom
znucl 13              # The keyword "znucl" refers to the atomic number of the

#Definition of the atoms
natom 1                # There are two atoms
type 1                 # The first is of type 1 (Al), the second is of type 2 
(As).
xred                   # This keyword indicate that the location of the atoms
   0.0  0.0  0.0       # Triplet giving the REDUCED coordinate of atom 1.

#Gives the number of band, explicitely (do not take the default)
nband  4               # For an insulator (if described correctly as an 
insulator

#Definition of the planewave basis set
ecut   13.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
kptrlatt -8  8  8      # In cartesian coordinates, this grid is simple cubic, 
and
          8 -8  8      # actually corresponds to the so-called 8x8x8 
Monkhorst-Pack grid.
          8  8 -8      # It might as well be obtained through the use of
                       # ngkpt, nshiftk and shiftk .

#Definition of the SCF procedure
nstep 55               # Maximal number of SCF cycles
                       # Although this is not mandatory, it is worth to