project DOS onto general states
Posted: Wed Oct 11, 2006 2:27 pm
Hello
For reasons of interpretation sometimes it is helpfull to not look at the total density of states but to project the DOS onto some state |a>.
|a> could be just a position state (then you get the LDOS) or a atomic orbital (sometimes called PDOS) or, and this is what I would like to do, a Bloch state obtained from another calculation.
Lets call the calculation from which the DOS is take calc A and the calculations from which the state |a> is taken calc B.
The difference between calc A and B is just that B is missing some atoms which are present in A. (all the rest stays the same unit cell, kpoints Ecut and so on)
Is somebody aware of a utility, reading the output files of calculations A and B and outputting this special projected density of states?
It would already be helpfull to know how the VASP WAVECAR file is organized (what is written where in this file?) so I could maybe help myself.
Many thanks
For reasons of interpretation sometimes it is helpfull to not look at the total density of states but to project the DOS onto some state |a>.
|a> could be just a position state (then you get the LDOS) or a atomic orbital (sometimes called PDOS) or, and this is what I would like to do, a Bloch state obtained from another calculation.
Lets call the calculation from which the DOS is take calc A and the calculations from which the state |a> is taken calc B.
The difference between calc A and B is just that B is missing some atoms which are present in A. (all the rest stays the same unit cell, kpoints Ecut and so on)
Is somebody aware of a utility, reading the output files of calculations A and B and outputting this special projected density of states?
It would already be helpfull to know how the VASP WAVECAR file is organized (what is written where in this file?) so I could maybe help myself.
Many thanks