An approximation I tried with VASP is that you suppose the atomic orbital basis
forming a complete basis so that you can calculate AO PDOS of both molecule
and the surface with the same setting and then using AO as the bridge to
calculate the MO PDOS. I tested it with two systems and it seemed work well if
one just want the general shape. But I cannot garentee its vadility. And so
far as I konw, PWSCF has no option to output the complex coeficiences so you
need to modify the projwfc.x if you decided to do it this way. Otherwise, you
can try SIESTA or write your own code.
Good luck.
------------------
庞瑞(PANG Rui)
南方科技大学/物理系
深圳市南山区西丽学苑大道1088号
------------------ Original ------------------
From: "Jun Yin"<[email protected]>;
Date: Thu, Jan 15, 2015 08:27 PM
To: "pw_forum"<[email protected]>;
Subject: [Pw_forum] Projected density of state onto isolated molecularorbital
Dear all,
For combined system, for example, single molecular is absorbed on semiconductor
surface, I know we can get projected atomic wavefunctions using projwfc.x, but
how to get the projected density of state onto the single molecular orbital
(∑|<ϕjk|ψik>|2δ(E-Eik))?
--
Jun Yin
Nanyang Technological University
Physics and Applied Physics
SPMS-03-25, 21 Nanyang Link
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