The ABINIT Users Mailing List ( CLOSED )

[mailoliver@163.com]

Dear all:

I try to calculate BaAlH5 by abinit code. But there are some errors of 
symmetry. The atomic coordinates and the space group number agree with other 
people works(published in PRB).

please give me some advice.

best wish 

tieyu lu

my input:::
*********************
xred
0.687 0.156 0.250
0.049 0.847 0.233
0.006 0.939 0.919
0.576 0.846 0.019
0.572 0.805 0.497
0.353 0.697 0.240
0.711 0.541 0.209
ionmov  2
ntime  9999
tolmxf 5.0d-4
optcell 2
ecutsm 0.5
dilatmx 1.2
acell 17.3734 13.3036 9.6487    # The keyword "acell" refers to the
                  # lengths of the primitive vectors (in Bohr)
rprim  1 0 0   # FCC primitive vectors (to be scaled by acell)
       0 1 0
       0 0 1
ntypat 3          # There is only one type of atom
znucl 56 13 1           # The keyword "znucl" refers to the atomic number of 
the
natom 7           # There are two atoms
typat  1 2 3 3 3 3 3       # They both are of type 1, that is, Hydrogen
ecut 20.0         # Maximal kinetic energy cut-off, in Hartree
kptopt 1
ngkpt   4 5 8
nshiftk 1
shiftk  0. 0. 0.  # These shifts will be the same for all grids
nstep 9999          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row, the difference
diemac 12.0        # Although this is not mandatory, it is worth to
diemix 0.5        # function used as the standard preconditioner
prtwf 0
spgroup 33
**************************** 


part of log::
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 symatm: atom number    1 is reached starting at atom
   1  1  1  1
 symatm: atom number    2 is reached starting at atom
   2  2  2  2
 symatm: atom number    3 is reached starting at atom
   3  3  4  5
 symatm: atom number    4 is reached starting at atom
   4  5  3  7
 symatm: atom number    5 is reached starting at atom
   5  4  6  3
 symatm: atom number    6 is reached starting at atom
   6  7  7  3
 symatm: atom number    7 is reached starting at atom
   7  6  6  3
 symatm: maximum (delta t)=   5.00000E-01 is larger than tol=  1.0000E-08

 symatm : ERROR -
  Largest error (above) is so large that either input  atomic coordinates 
(xred)
  are wrong or space group symmetry data is wrong.
  Action : correct your input file.

 leave_new : decision taken to exit ...