[Wien] bandstructure plot of AFMII NiO

2011-06-10 Thread bruce.tian 
Dear all:
I am calculating the bandstructure of AFM II type NiO. In bandstructure plot
generated by Wien2k there are some unexpected vertical lines. Does anybody
have idea about the origin of the lines. In calculation I use Xcrysden to
generate the k-list and 512 k-points are used. Thanks!

best regards
feng tian
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[Wien] force theorem

2011-06-10 Thread Jihoon Park 
Dear users,


The processes to use the 'force theorem' are

(i) converge calculation without s-o
(ii) using converged non s-o calculation run lapwso, lapw2up/dn for
   M along symmetry directions. Anisotropy is then given by differences
  of [:SUMup + :SUMdn] for M along say [001] and [100].


I want to make sure if my understanding is correct.
My understanding is (1) do spin polarization calculation first, (2) do
LS-coupling calculation with specific spin directions. (3) take the sum of
eigenvalues and compare them.

Then the difference of the sum of eigenvalues are in Ryd units?
And I used k-points of 10,000 for this test run. I want to make sure how
many k-points "usuallly" needed for tetragonal two atoms structures.

Thank you in advance.


All my best,
Jihoon Park
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[Wien] Boltztrap

2011-06-10 Thread Ramkumar Thapa 
Dear Wieners,

[Wien] Boltztrap

2011-06-10 Thread Peter Blaha 
The "registered_users / unsupported software" section of www.wien2k.at

Am 10.06.2011 05:44, schrieb Ramkumar Thapa:
> Dear Wieners,
>  From where can one download the Boltztrap code ?
> Thanks in advance
> R.K.Thapa
> India
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
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