[QE-users] lowdin chrages print out
matteo.cococcioni at epfl.ch
Mon May 7 10:32:17 CEST 2018
in the directory where you have the pdos.out file you also have atom- and orbital-specific files that contain the dos projected on all the Bloch atomic states of a specific l-shell of each atom. So in one file that relates to your atom 54 you will find the projection on its s states, in another the projections on all its p (px, py, pz) states, possibly resolved in spin. All you need to do is to integrate these dos (up to the Fermi level) to get the orbital-specific occupations. Keep in mind that the definition of px, py, pz (and also of d or f states) depend on how the unit cell of your crystal is oriented in space.
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Rita Maji <rita.maji at niser.ac.in>
Sent: 06 May 2018 21:53
To: users at lists.quantum-espresso.org
Subject: [QE-users] lowdin chrages print out
How to print all the contribution of p-orbitals(px,py and pz orbitals separately) in lowdin charge values. I am getting only values for s, p in this order, as shown below
Atom # 54: total charge = 5.3931, s = 1.1974, p = 4.1956,
spin up = 2.6988, s = 0.5987, p = 2.1000,
spin down = 2.6943, s = 0.5987, p = 2.0956,
polarization = 0.0045, s = 0.0001, p = 0.0044,
In pw_forum I have found out some pdos.out file which also write separately px, py and pz .
any suggestion is welcome
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