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In order to simplify the usage of the program, the xhf script is
provided which facilitates handling of the disk files.
The command xhf requires one, two or three parameters:
- xhf
where
is either
- the prefix of a command data file which name is of
the form
.data,
to change the names of temporary files with
2dhf_input/2dhf_output prefixes into the corresponding
names with prefixes specified by
and/or
strings.
This is useful when the command xhf is aborted and files
with 2dhf_input/2dhf_output prefixes are left. It is thus
recommended that the process x2dhf itself should be killed,
if necessary, not xhf itself.
to remove all temporary files.
is either
- the prefix of names of output files produced by the program if
is the last command argument, i.e. the output files
2dhf_output.orb, 2dhf_output.coul and 2dhf_output.exch
(fort.31, ...) are renamed as
.orb,
.coul,
.exch (
.fort.31, ...), respectively,
- the prefix of names of input files required by the program to
continue calculations, i.e. the input files
.orb,
.coul,
.exch (
.fort.31, ...) are moved
into 2dhf_input.orb, 2dhf_input.coul, and 2dhf_input.exch
(fort.31, ...).
is the prefix of names of output files
generated by the program.
If, for example, be.data file contains input data cards for the
beryllium atom (see Example 3) then
- xhf be be-1
starts and performs the first 300 scf iterations. Type
- xhf be be-1 be-2
to continue calculations. In order to converge the scf process
increase the maximum value of the scf iterations and use the following
command
- xhf be be-2 be-1
Next: How to stop the
Up: users_guide
Previous: Description of the data
Jacek Kobus
2003-01-31