[QE-users] lowdin chrages print out

[Rita Maji]

Dear Matteo,
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 ?

Thanks,
Rita

On Mon, May 7, 2018 at 2:02 PM, Cococcioni Matteo <matteo.cococcioni at epfl.ch
> wrote:

>
> 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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