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
project DOS onto general states
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project DOS onto general states
Last edited by lorenz on Wed Oct 11, 2006 2:27 pm, edited 1 time in total.