[Pw_forum] about the nelec in the outputfile

lfhuang lfhuang at theory.issp.ac.cn
Wed Oct 28 03:17:30 CET 2009


Dear PWSCF Developers:
    I am calculating the electronic structure of charged systems, and there is one thing that has confused me: Whatever how much "tot_charge"(in unit of 1 electron, am I right?) I set in the input files, the "nelec" or the " starting charge" in the output files always appears to be about 200.0. It seems this is not related to the problem of unit transformation, am I right?  Then, what does the number "200.0" means?
    Any kind-hearted reply would be highly appreciated! Thanks very much!
Best Wishes!
Yours Sincerely
L. F. Huang
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L.F.Huang(黄良锋) ph.D candidate, DFT and Phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
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Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn (website of our institute)
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