[Wien] phonon calculation

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[Wien] phonon calculation

I have implemented open source code similar to PHONON or PHON with a wien2k interface. Have a look at the following urls, http://phonopy.sourceforge.net/ http://phonopy.sourceforge.net/run-phonopy.html -- Atsushi Togo E-mail: atz.togo at gmail.com

[Wien] phonon calculation

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[Wien] phonon calculation

Thanks for the urls. This was the package I remembered. I've added the links to our unsupported software list at www.wien2k.at PS: I would be very interested in comments of users who have tested these packages, comparing the features,advantages,... (in particular the free ones) Atz Togo

[Wien] nonzero energy for zero-electron system

Dear Robert, Yes, I did add the background charge. If I understood the User guide correctly, it should be -1 for this case. However, I also tried to set it to +1, and 0, and nothing have changed. The only thing which changes is nuclear and electronic charge (:NEC03). The problem is unlikely to be

[Wien] WIEN2k workshop / ICAMM 2010 conference

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[Wien] nonzero energy for zero-electron system

Further tests have shown, that changing the mixing method (e.g. MSEC to PRATT) as well as changing the mixing parameter results in slight changes in total energy, but it is still about -0.2 Ry. lstart doesn't really generate zero density, so I did it by hand setting all values of Clm coefficients

[Wien] nonzero energy for zero-electron system

You have to remember that you are doing a charged cell calculation, so you are in fact calculating the energy of a +1 charge in a smeared out compensating -ve charge. In addition, with a LAPW calculation there are some not so obvious additional corrections; if I remember correctly you have to look