[CPMD-list] Density of state of a level ?

[N. Jiten Singh]

Hello CPMD Members,

During the MOLECULAR DYNAMICS CP run I would like to save the Density of state of a particular electronic level. Would it be possible? I also would like to print eigenvalues of this particular level for each step of the dynamics run. Unfortunately the PRINT ON EIGENVALUES gives the eigenvalues of all the levels and only at the beginning of the run, not for every steps.

My intensition is that I would like draw DOS of few levels for a CP molecular dynamics run.

It would be highly appreciated if someone could me suggestions regarding this.

Thanking you in advance.

Sincerely,

N. Jiten Singh


N. Jiten Singh
Center for Superfunctional Materials
Department of Chemistry
Pohang University of Science and Technology
San 31, Hyojadong, Namgu
Pohang 790-784, Korea
Phone : 82-54-279-5853 ( Lab )
Fax : 82-54-279-8137 (or +82-54-279-3399) 
Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e