[Pw_forum] band decomposed pDOS

[李云海]

Of course it is possible.

First perform the scf -> bands -> pdos calculation. In the second step you have to use crystal_b or tpiba_b for the K_POINTS. In the third step remember to write the projection information to a text file. I remember that there is one corresponding flag, but cannot recall right now. Consult INPUT_PROJWFC.html for more details.

In this file the projection of each energy level at each k-point is stored in a well-organized way. You may need a simple fortran or python program, or simply the awk command to extract the projection information for given band.

Yunhai Li,
Southeast University, P.R.C.

Date: Fri, 7 Nov 2014 11:47:35 +0800
From: doluik at tcd.ie
To: pw_forum at pwscf.org
Subject: [Pw_forum] band decomposed pDOS

Dear PWscf user,

Is it possible to plot  projected density of states (or wave function character) 
of each band (individually) on each orbital and sites ? 

Thanks in advance,

Kapildeb Dolui,
Research Fellow,
National University Singapore.

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