mirror of https://gitlab.com/QEF/q-e.git
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run_example |
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).