I've try several times and it terminate with error at the same point
(Optimization Step : 1
SCF Iteration : 19 )
but I couldn't find out what's wrong with it!
plz help me ! thanks a lot!
Optimization Step : 1
SCF Iteration : 19
=============================================================================
** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES **
** with FIXED COORDINATES **
Searching for a Minimum
Note: One or more atoms were translated into the central cell
Input Coordinates (Angstroms)
----------------------------------------------------------------------
ATOM X Y Z
1 Ti 22.010962 1.080795 4.486832
2 Ti 22.016678 12.906914 4.489592
3 Ti 15.221106 3.044356 0.738555
.
.
333 O 21.904704 8.957525 2.374035
334 O 21.904704 20.783825 2.374035
----------------------------------------------------------------------
FROZEN COORDINATES
Atom 3 x= 15.221 y= 3.044 z= 0.739
Atom 4 x= 12.825 y= 1.073 z= 1.636
Atom 5 x= 13.246 y= 3.044 z= 1.478
.
.
Atom 332 x= 0.615 y= 20.784 z= 0.000
Atom 333 x= 21.905 y= 8.958 z= 2.374
Atom 334 x= 21.905 y= 20.784 z= 2.374
Message: Generating delocalized internals
MDF file does not exist.
Generating automatic internal coordinates.
Checked out license feature: MS_dmol
Checked out license feature: MS_dsolid
rank 0 in job 1 alps5-28_49397 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
