[Pw_forum] dos

[Prasenjit Ghosh]

dear all user
>

Dear Yaldaa,


> How can I project dos to molecular orbital?
>

There is a post-processing tool called projwfc.x which you can use to
project dos to molecular orbital.

what is the importance of nbnd in calculations for dos?
>
e
"nbnd"  tells the code the no. of Kohn-Sham states it has to
compute.....While computing the dos, one wants to plot the dos for both the
occupied & unoccupied manifold, the no. of energy levels is read in by the
dos.x from the output of your scf/nscf run. So while doing an scf/ nscf
calculations you can control the total no. of states with the variable
"nbnd".
Depending on the type of occupation scheme you choose the value of nbnd is
nelec/2 (fixed occupation)  or nelec/2+some extra bands (when you use
smearing). If you want to plot the dos, usually you should add some extra
levels using nbnd & do the scf or nscf calculations to get the unoccupied
manifold.

and for plottingdos or pdos, if the fermi energy is assumed to be zero
> automatically by program?
>

No, you have to do the alignment yourself

With regards,

Prasenjit.



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PRASENJIT GHOSH,
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