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How to run the program?

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 $ c_1\; [\;c_2 \;[\;c_3\;]\;]$
where

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 up previous
Next: How to stop the Up: users_guide Previous: Description of the data
Jacek Kobus 2003-01-31