[QE-users] lowdin chrages print out
rita.maji at niser.ac.in
Mon May 7 10:48:56 CEST 2018
Thanks for your reply.
I will do that and the addition of this three(px,pz,pz) should be add up to
p-contribution as mentioned in lowdin charge list , is this right ?
On Mon, May 7, 2018 at 2:02 PM, Cococcioni Matteo <matteo.cococcioni at epfl.ch
> 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,
> *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
> NISER, Bhubaneswar
> users mailing list
> users at lists.quantum-espresso.org
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