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Using CRYSTAL06 with DLV v2.5
DLV v2.5 is partially compatible with CRYSTAL06. These are the differences
that we are aware of.
- DLV will not be able to run SCF calculations directly, although it is
relatively simple to save an input file and modify it to work with
CRYSTAL06. The main differences are that cell optimisations are not
supported (OPTCOORD becomes OPTGEOM), and the
SHRINK keyword has been added. e.g.
END
4 0 8
becomes
SHRINK
4 8
- The format of properties files are unchanged and should work
normally.
- Properties that do not depend on NEWK should run from within DLV
as with CRYSTAL03.
- The same changes to support the SHRINK keyword also apply to the
NEWK keyword. This will only cause problems if you change the K
point grid in the properties calculation.
- The output from DOSS was in fortran unit 24, which is now named
DOSS.DAT. On Linux replace the file doss_v5.sh in
scripts/crystal with this one -
doss_v5.sh to fix this.
Full support for the new features in CRYSTAL06 is planned for DLV v3.0.
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