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mermaid1128

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yan_lee

½ð³æ (СÓÐÃûÆø)

You can use the phonon dispersion curves and the elctronic energy from DFT  to anylze  all the thermodynamical properties.
You can also use it to study the  structural stability of the crystals and predict new phases.
In addition, Raman and IR frequencies, sound velocity and elastic properties  can also be obtained.
2Â¥2008-09-25 18:04:53
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liubainian

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3Â¥2008-09-26 08:37:33
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yan_lee

½ð³æ (СÓÐÃûÆø)

As far as I know, just VASP cannot do that. you can use a software named  phonon based on the outputs of VASP to study the phonon frequency at any k point in the BZ.
But they are not free.
Abinit or PWSCF can also simulate the phonn dispersion curves. These two codes  are all free.
4Â¥2008-09-26 22:01:31
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