[Wien] wien2wannier

Subhasis Samanta subhasissamanta2 at gmail.com
Mon Jun 20 11:51:49 CEST 2016


Dear Elias,

            I want to plot the wannier f orbitals for Yb doped inverse
spinel ferrite. I have performed the spin polarized calculation. Can you
please give some suggestions how to choose the origin of in this system?
The case.woutup file is written below.

 Final State
  WF centre and spread    1  (  1.043108,  1.049474,  1.086064 )
2.71201306
  WF centre and spread    2  ( -0.999792, -1.018269, -1.070017 )
2.75082423
  WF centre and spread    3  (  0.995676,  1.038278,  1.047774 )
2.72734541
  WF centre and spread    4  ( -0.000072, -0.000032,  4.170776 )
4.32238676
  WF centre and spread    5  ( -1.038806,  3.101160,  3.106850 )
2.69825573
  WF centre and spread    6  ( -2.085413, -0.000043,  2.085452 )
4.33566401
  WF centre and spread    7  (  0.000261,  0.000014,  4.170773 )
5.60081572
  Sum of centres and spreads ( -2.085038,  4.170581, 14.597674 )
 25.14730492

-- 
best wishes

Subhasis
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160620/d0352ac3/attachment.html>


More information about the Wien mailing list