[Wien] Band character plotting and Linearization energy

[Guo-ping Zhang]

Dear Peter,

Thank you so much for your help!

You are correct that in fact both  x spaghetti -so -up -p and x spaghetti
-so -dn -p  do work. case.bandsdn.agr and case.bandsup.agr are the same,
but case.bandsdn.agr only plots bands of mainly minority spins with
character and suppresses those spin-up bands without character.  This is
great!

However, there is one serious question in case.agr. This is connected with
the inconsistency of k point change in case.agr and that in
case.klist_band. For instance, in my case.klist_band, I have
GAMMA         0    0    0  104  2.0-0.5 4.5
              2    0    0  104  2.0
              4    0    0  104  2.0
              6    0    0  104  2.0
              8    0    0  104  2.0
             10    0    0  104  2.0
... ...
X           104    0    0  104  2.0

You see the second k point is at 2/104=0.01923079, which is consistent
with case.energysodn_1

But case.agr has

 # bandindex:  8
   0.00000  -9.12206   0.07000
   0.01816  -9.11722   0.07000 <-------
   0.03633  -9.10270   0.07000

Here it is 0.01816.

I am puzzled by this, so I looked at the source code
and found that bz_lin.f changes it. Is there a way to recover the original
k mesh?

I start to worry whether their respective energies are changed as well.


Thank you once again!

Best regards,

Guoping




On Sun, 7 Dec 2008, Peter Blaha wrote:

>
> > As mentioned in my previous mail, both x spaghetti -so -up -p and x
> > spaghetti -so -dn -p  do work, but they
> > give different case.agr, which is incorrect.
> >
> > In principle, with SOC, the plot should be same. I can clearly see they
> > are different. If you wish, I can send you the files.
>
> For sure you need "x spaghetti -so -up/-dn -p", everything else must be
> wrong.
>
> What about the case.spaghettiup_ps ...dn_ps files ? Are they ok ?
>
> What do you mean by "different agr files" ? Are the bands different (the
> energies) ?
> Or are the differences due to the different "character" of spin-up and
> dn bands. ? That would be ok !?
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