[Pw_forum] Visualization of Local DOS

[Eyvaz Isaev]

Hi Brad,

--- Brad Malone <brad.malone at gmail.com> wrote:

> Actually, when I tried plotting with the pp.x
> program I got the following
> error:
> 
> >      task #         0
> >      from set_fft_dim : error #         1
> >      input nr1 value not allowed
> >
> 
> The top of my local density of states file is:
> 
My apologies, you are not correct with "local density
of states", in fact, you have charge density
distribution in the real space. The former is integral
of delta(e-e_{nk}) over the Brillouin zone, but the
latter is just \rho(x,y,z). 

Bests,
Eyvaz.


> >       45      45     108      45      45     108  
>    24       2
> >      0  1.00000000  0.00000000  0.00000000 
> 0.00000000  0.00000000
> > 0.00000000
> >     10.75226179600000      
> -5.1673100000000005E-004
> > 3.7165372000000003E-002
> >   -5.1773999999999996E-004    10.75226235600000   
>    -
> > 3.7164016000000002E-002
> >    8.8574731000000000E-002 
> -8.8575347000000004E-002    25.38119132300000
> >
> >         4.0528473457        4.0000000000      
> 40.0000000000    10
> 
> 
> So the progam has an issue with the number '45' it
> appears.  Is there some
> reason why this shouldn't be allowed?  I saw that
> the requirements for nr1
> to be 'allowed' or not is the same in v2 and it is
> in v3, looking at the
> set_fft_dim.f90 file.  Is there perhaps another
> difference as to why the FFT
> value isn't allowed?
> 
> I could of course do the entire calculation over on
> the system with v3, but
> it takes a decent amount of time so I'd prefer to
> not if I can get away with
> it, especially since I don't know for sure if that
> would fix the problem.
> 
> Thanks again,
> Brad,
> UC Berkeley
> > _______________________________________________
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> Pw_forum at pwscf.org
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> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


       
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