quantum-espresso/VdW/examples/example01
marsamos 891d1c420b examples deleted, environment_variables moved to main dir, all run_examples changed
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2012-02-08 19:11:33 +00:00
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README VdW new dir structure 2012-01-10 14:08:15 +00:00
run_example examples deleted, environment_variables moved to main dir, all run_examples changed 2012-02-08 19:11:33 +00:00
run_xml_example examples deleted, environment_variables moved to main dir, all run_examples changed 2012-02-08 19:11:33 +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).