quantum-espresso/examples/example34
giannozz 999186ecc1 More of the same
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5096 c92efa57-630b-4861-b058-cf58834340f0
2008-07-31 17:04:47 +00:00
..
reference Examples updated (but not verified) 2008-04-29 10:40:04 +00:00
README Calculation of finite (imaginary) frequency molecular polarizability using 2006-04-03 10:33:22 +00:00
run_example More of the same 2008-07-31 17:04:47 +00:00

README

This example illustrates how to use vdw.x to calculate 
dynamic polarizability of methane molecules (experiment stage).
The van der Waals coefficient C6 can be obtained by simply 
integrating the dynamic polarizability(not done here).
The Thomas-Fermi and von Weizsacker approximation is used
to simplify the full calculation done in ph.x. It is expected
that this simplified calculation gives results deviating
about 20% comparing to that of the full one(checked for
methane and benzene).    


The calculation proceeds as follows 

1) make a self-consistent calculation (input=ch4.scf.in,
   output=ch4.scf.out)

2) make a frequency dependent polarizability calculation 
   (input=ch4.vdw.in, output=ch4.vdw.out).