[Wannier] Initial choice for projection
seunghwan lee
seung43210 at yahoo.com
Wed Oct 28 21:28:17 CET 2009
Dear All,
I went through (5,5) nanotube example (with no problem) and I have been
playing with other parameter choices to learn more about wannier90.
One of the things that I tried was using different initial projection.
For example, I tried
Begin Projections
Random
C:pz:x=0,0,1
End Projections
It went through without a problem although the final results (band
structure, DOS) were somewhat different from the example.
HOWEVER, when I used the same random projection with 4 unit cells
(80 carbons, num_bands = 320,num_wann = 200) it didn't work and I got the
following message.
The trial orbitals for disentanglement are not orthonormal
Exiting.......
Error in dis_main: orthonormal error 1
I even tried the same projection like the one in example for 4 unit cells,
but it didn't work neither with the same error message.
My questions are:
[1] Is there an option to orthogonalize the trial orbitals?
[2] Why the random projection works for 1 unit cell, but not for 4 unit
cells?
[3] What is the best option for initial projection in carbon nanotube
system?
Thanks in advance,
Regards,
Seunghwan Lee
University of North Carolina
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