[Pw_forum] Character energy band.
prasenjit.jnc at gmail.com
Thu Mar 5 14:16:30 CET 2009
You can use projwfc.x post-processing tool in the PP directory which
projects the DOS on the wavefunction of each atom. Then you can compare the
total DOS with the projected dos and you can tell which band is from which
wave function of which atom. Regarding the input file for it, you can find
the details in Doc/INPUT_PROJWFC.txt
2009/3/5 Li YL <ylli at theory.issp.ac.cn>
> Dear all users,
> How to plot character energy band using PWSCF code? That is to
> say, I want to know how to classify the energy bands across Fermi level. For example,
> when both *s*-electron of A atom and *p*-electrons of B atom have
> contributions to Fermi level, how to distinguish which band is from *s*
> -electron of A atom and which band is from the p-electron of B atom.
> Many thanks.
> Best regards,
> Yanling Li
> Institute of solid states physics, CAS, China.
> Pw_forum mailing list
> Pw_forum at pwscf.org
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