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Save a calculation (save_lapw)

After self-consistency has been reached, the script

save_lapw head_of_save_filename

saves case.clmsum, case.scf and case.struct under the new name. The case.broyd* files are also removed. You are now ready to modify structural parameters or input switches and rerun run_lapw, or calculate properties like charge densities (lapw5), total and partial DOS (tetra) or energy bandstructures (spaghetti).

For more complicated calculations, where many parameters will be changed, we have extended save_lapw such that calculations can not only be saved under the head_of_save_filename but also a directory can be specified. If you use any of the possible switches (-a, -f, -d, -s) all input files will be saved as well (and can be restored using restore_lapw).

Options to save_lapw can be seen with

save_lapw -h

Currently the following options are supported
-h help
-a save all input files as well
-f force save_lapw to overwrite previous saves
-d directory save calculation in directory specified
-s silent operation (no output)

end:save_lapw

begin:restore_lapw


next up previous contents
Next: Restoring a calculation (restore_lapw) Up: Utility scripts Previous: Utility scripts

2000-04-11