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[Martin Häufel <martin.haeufel@googlemail.com>]

Dear ABINIT developers,

I just got the following bug message:

   "invcb : BUG -
   Fast computation of inverse cubic root failed.
   Action : contact ABINIT group."

For the input file please see attachment.

Kind regards,

Martin Haeufel
TU Munich, WSI (T33)
www.wsi.tum.de


# changed 2010-02.-07 08:57
# TODO find more economical k-point grid
# geometry optimization
# Tetragonal ZrO2 -- Vanderbilt ultrasoft PP
# Dataset 1: ground state calculation, optimization of ionic positions only
# Dataset 2: full cell optimization, taking into account the symmetry

ndtset   2 

# Definition of the planewave basis set (at convergence ca. 30.0 Hartree)
ecut       30        # Maximal kinetic energy cut-off, in Hartree
pawecutdg  30        # Must be larger or equal to ecut
 
#xc functional (exchange and correlation) 
ixc      2           # 1  LDA or LSD, Teter Pade parametrization
                     #    (4/93, published in S. Goedecker, M. Teter, J. 
Huetter,
                     #    Phys.Rev.B54, 1703 (1996)), which reproduces 
Perdew-Wang
                     #    (which reproduces Ceperley-Alder)
                     # 2  LDA, Perdew-Zunger-Ceperley-Alder (no 
spin-polarization)
                     # 7  LDA or LSD, Perdew-Wang 92 functional

kptopt   1           # Option for the automatic generation of k points
ngkpt    4 4 4       # Density of k points

# Dataset1: usual self-consistent ground-state calculation with optimization 
of
# ionic positions
# Definition of the k-point grid
nkpt1    36
nshiftk1 4
shiftk1  0.5 0.5 0.5 # This grid is the most economical
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
ionmov1  2           # Conduct structural optimization
optcell1 0           # optimization of the ionic positions only
ecutsm1  0.5         # Energy cutoff smearing
ntime1   300         # number of structural optimization steps

# Dataset2: self-consistent GS calculation with full optimization of cell 
geometry
# Definition of the k-point grid
nkpt2     39         # A set of 39 k-points containing Gamma
nshiftk2  4
shiftk2  0.0 0.0 0.0 # This grid contains the Gamma point
         0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0
istwfk2   39*1       # Option needed for Gamma
getcell2  -1         
getxred2  -1          
ionmov2   2          # Conduct structural optimization
optcell2  2          # full optimization of cell geometry, takes into account 
the 
                     # symmetry
ecutsm2   0.5        # Energy cutoff smearing; when optcell/=0, ABINIT 
requires
                     # ecutsm to be larger than zero.
dilatmx   1.05       # maximum dilatation
ntime2    300        # number of structural optimization steps
prtden2   1          # Print out density
prtgeo2   1          # Print the geometry analysis

# Definition of the unit cell
acell  6.762575933123  6.762575933123  9.725221720126  # in Bohr
rprim  1.0  0.0  0.0 # primitive vectors (to be scaled by acell)
       0.0  1.0  0.0
       0.0  0.0  1.0

# Definition of the atom types
ntypat       2       # There are two types of atoms
znucl       8 40     # The keyword "znucl" refers to the atomic number of the 
                     # possible type(s) of atom. IMPORTANT: The 
pseudopotential(s) 
                     # mentioned in the "files" file must correspond
                     # to the type(s) of atom.
                         
# Definition of the atoms
natom  6             # There are six atoms
typat  1 1 1 1 2 2   # They are of type 1 (oxygen) and of type 2 (zirconium)
xred                 # Reduced coordinates of atoms
      -0.500000000000      0.000000000000      0.205641605764
       0.500000000000      0.000000000000      0.705641605764
       1.000000000000      0.500000000000      0.294358394236
       0.000000000000     -0.500000000000     -0.205641605764
       0.000000000000      0.000000000000      0.500000000000
       0.500000000000      0.500000000000      1.000000000000

# Definition of the SCF procedure
nstep        500     # Maximal number of SCF cycles
diemac       20.0    # Although this is not mandatory, it is worth to
                     # precondition the SCF cycle. The model dielectric
                     # function used as the standard preconditioner
                     # is described in the "dielng" input variable section.
toldff  1.0d-15
tolmxf  1.0d-14