ADVANCED USERS DMACRYS & NEIGHCRYS manual Manual ...

MINI
MOLE
GEOM
< 0
Default 0
Suppress printing of
the basis atoms
program order
0
No output
1
Print information about progress of the minimisation.
2
As 1 plus lattice energies
3
As 2 plus individual contributions to the lattice energy
4
As 3 plus first part of the hessian
Default 0 – NEIGHCRYS default is 2
This APRINT option is used in DMACRYS to control output from the MOLE directive.
0
Do not print molecular bonding information.
1
Print molecular bonding information
Default 1
0
1
Default 1
No output
Print molecular local axis information
The full list of printing options, including those that are redundant, is given in Appendix B.
Example input
PRIN BASI 0 PLUT 12 MOLE 1 BOND 2 TORS 2 MINI 2 GEOM 1
Printed output
The printing options are as follows.
PLUT LATT BASI MINI MOLE GEOM
12 0 0 2 1 1
3.2.2 Additional Input/Output
Table 3.2 gives a list of the additional FORTRAN unit numbers used by DMACRYS. Output is produced by
default to fort.8, fort.12, fort.13, fort.15, and fort.16.
Table 3.2: ADDITIONAL FORTRAN UNIT NUMBERS USED BY PROGRAMS
DIRECTIVE UNIT NATURE OF I/O USE
STAR PLUT 8 FORMATTED WRITE Provides an updated set of lattice and basis
vectors from the perfect lattice relaxation
Default 12 FORMATTED WRITE Summary file written to fort.12
Default 13 FORMATTED WRITE Final cell written to fort.13
Default 15 FORMATTED WRITE Final output in FDAT format
Default 16 FORMATTED WRITE Final output in SHELX format
6