Energy window for wien2wannier

  • Thread starter Thread starter mouadbennana
  • Start date Start date
  • Tags Tags
    Energy Functions
Click For Summary
The user is seeking assistance with defining the energy window for the init_w2w process in wien2wannier after performing wien2k calculations. They report that the outputfind file indicates an energy range from -999.00 eV to 999.00 eV, with an Fermi energy of 0.6124 Ry. However, using these values results in an error message stating "No match." The user is looking for guidance on resolving this issue to successfully obtain Wannier functions. Clarification on the correct energy window parameters is needed to proceed.
mouadbennana
Messages
1
Reaction score
0
TL;DR
using wien2wannier as an interface between Wien2k and Wannier90 to obtain maximally localized Wannier functions from Wien2k calculations.
Hi all, I hope someone can help me with this:

I am working with wien2wannier to obtain Wannier functions from wien2k calculations, but I am struggling to define the energy window needed for the init_w2w.

The outputfind file shows emin = -999.00 eV, emax = 999.00 eV, and efermi = 0.6124 Ry. However, when I use these values, I receive the following error message:


findbands -all [-999.0 999.0]

../x_lapw: No match.

If you can provide any help, I would be thankful.
 
Somewhat separate from the coffee advice of “buy whole beans, grind fresh at home daily”, I'm looking to understand the factors that contribute to purchased ground coffee losing freshness after opening (oxygen, humidity, temperature, time, other?). I'm assuming oxidation is the main factor, assuming normal room temperature and mid-range humidity. It appears (I'm having trouble finding good info on this) that a high quality modern pre-ground coffee is packaged in a way that maintains...

Similar threads

  • · Replies 2 ·
Replies
2
Views
2K
  • · Replies 7 ·
Replies
7
Views
2K
Replies
1
Views
2K
Replies
0
Views
1K
Replies
2
Views
3K
Replies
7
Views
708
  • · Replies 3 ·
Replies
3
Views
2K
  • · Replies 14 ·
Replies
14
Views
3K
  • · Replies 4 ·
Replies
4
Views
2K
  • · Replies 3 ·
Replies
3
Views
2K