[QE-users] lowdin chrages print out

[Cococcioni Matteo]

Dear Rita,


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.


Best regards,


Matteo



________________________________
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

Hi,
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

Thanks,
Rita
NISER, Bhubaneswar
INDIA


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