The ABINIT Users Mailing List ( CLOSED )

["Sun ShaoRui" <sunsr@ihep.ac.cn>]

Dear all:
     When I calculate the SnO2 with rutile structure, the abinis program 
stopped with a bug information occurring in the log files.
     the input file is shown as follows:
------------------------------------------------------------------
ndtset 1 
dilatmx 200
optcell 2
ionmov 3
ecutsm  0.5 
#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points, 
taking
                  # into account the symmetry
nshiftk 1
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids

ngkpt  5 5 5      # Definition of the different grids
#Definition of the unit cell
acell 8.94937 8.94937 6.01897  

        
spgroup 136
brvltt -1
natrd   2
#Definition of the atom types
ntypat 2          # There is only one type of atom
znucl 50 8        # The keyword "znucl" refers to the atomic number of the 
                  # possible type(s) of atom. The pseudopotential(s) 
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is 
Silicon.
                         

#Definition of the atoms
natom 6           # There are two atoms
typat 1 2 
xred             # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0000  0.0000  0.0000  # Triplet giving the REDUCED coordinate of atom 
1.
   0.3053  0.3053  0.0000
#Definition of the planewave basis set
ecut  10.0         # Maximal kinetic energy cut-off, in Hartree
nband 16
diemac 8.0


#Definition of the SCF procedure
nstep 20          # Maximal number of SCF cycles
toldfe 1.0d-10
----------------------------------------------------------------
and the bug information in the log file is shown as follows:
---------------------------------------------------------------
DATASET    1 : space group P4_2/m n m (#136); Bravais tP (primitive 
tetrag.)
 getkgrid : length of smallest supercell vector (bohr)=    3.009485E+01
       Simple Lattice Grid
 symkpt : found identity, with number  1

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 
1 1 1 
1
 chkneu : initialized the occupation numbers for occopt=    1
    spin-unpolarized case :
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00

 getng : BUG -
  ngfft is bigger than allowed value =        2048.
  This indicates that desired ngfft is larger than getng
  can handle. The code has to be changed and compiled.

 leave_new : decision taken to exit ...
FORTRAN STOP  1
---------------------------------------------------------------
  I also calculated the SnO with 129 spacegroup, and met the same problem.
  Who could help me to solve it? Any comments are appreciated.
  Thanks in advances!
                                               yours S. R.Sun