quantum-espresso

History

degironc 4c1a5e47c8 variables nelec, nelup and neldw removed from input now only tot_charge, tot_magnetization (REAL!) and multiplicity are available. documentation updated inputs in examples, tests and cptest updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5949 c92efa57-630b-4861-b058-cf58834340f0		2009-09-18 13:30:27 +00:00
..
reference	Examples updated (but not verified)	2008-04-29 10:40:04 +00:00
README	- Executable fpmd.x no more built, new calculation "fpmd" added, to	2005-09-18 23:49:24 +00:00
run_example	variables nelec, nelup and neldw removed from input	2009-09-18 13:30:27 +00:00

README

This example shows how to use cp.x to perform molecular dynamics
simulation of medium to large systems.

This example consists in calculations with 32, 64, 128, 256 water
molecules and takes a long time to execute. To run a calculation
with up to N molecules, use:
   ./run_example N
Note that "./run_example" alone does nothing.