[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
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