PAW on the Cobalt-Cluster

The documentation on PAW on Cobalt consists of:

1.) The PAW program
2.) The utility scripts

2a.)    The conversion scripts make_cntl and make_strc
2b.)    The runscript paw_run
2c.)    The "strategy" script paw_opt
2d.)    Format of the input file (reference for all keywords)
2e.)    Other utilities

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• auto_tol:                  keyword to change autopilot tolerance
• paw_opt:                 uses new auto_tol option for conv_psi/conv_cont
• paw.atomparams:    all available projectors (with PSIKIN), small/large core can be chosen (it actually works :-)
• constraints:             now all bond, angle, torsion and substitution are availble
• masses:                    keyword to override the masses from paw.atomparams or the defaults for opt (by species)
• lt_move:                  directive for linear transit searches (strategy script has to come, currently figuring out ho to do that)

NO! This is not a typo! PAW can be run in parallel on Cobalt.