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 <[email protected] > 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 <[email protected]> on behalf of > Rita Maji <[email protected]> > *Sent:* 06 May 2018 21:53 > *To:* [email protected] > *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 > > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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