Dear all,
1) Recently, I did a MLWF calculation for a single CrF4 molecule using
VASP+Wannier90,and I wanted to get the final wannier functions for all the 3d
orbitals and 4s orbital of Cr atom in CrF4, so I specifed projection flags in
wannier90.win input file like this:
"
Begin Projections
Cr:s;d
End Projections
"
and I also set the "num_wann = 6", which I thought it meant one 4s orbital and
five 3d orbitals, the detailed input contents in wannier90.win can be found
below.
Finally, I did get these six wannier functions for s and d orbitals, however,
the wannier function center location for the s orbital did not stay on the Cr
atom but seemed to stay on the F atom when I got their plots(xsf files) using
"wannier_plot=true" command,it seemed like the wannier function belonged to the
s orbital of F atom, I wondered whether this was reasonable?
Then when I got their dos caculation results using "dos=true" command in
wannier90.win file, I found the energy location of the peak for s orbital in
the dos from the six wannier functions was far lower than the peaks of these 3d
orbitals, which seemed to mean the 4s orbital energy was far lower than 3d
orbital?(I thought this was unreasonble), so I wondered whether I really got
the correct wannier function for 4s orbital and I felt very confused about this
question, if I did not got the 4s orbital in fact, What should I do to get the
right wannier funtion?
2) The second question I want to ask is how to specify the 4s and 3s orbital
projections simultaneously in wannier90.win, if I just set "Cr:s;d" like above,
does the "s" mean "4s" or "3s"? I have read the "User Guide" tutorial of
Wannier90 but I still feel confused about this question, I will be very
grateful if someone can help me to figure out these questions.
My wannier90.win input file:
num_bands = 24 ! set to NBANDS by VASP
num_wann=6
num_iter=1000
dis_num_iter = 100000
Begin Projections
Cr:s;d
End Projections
guiding_centres=T
wannier_plot=true
begin unit_cell_cart
15.9735003 0.0000000 0.0000000
0.0000000 15.9735003 0.0000000
0.0000000 0.0000000 15.9735003
end unit_cell_cart
begin atoms_cart
F 6.5098907 7.2668224 6.9851800
F 6.4041086 9.8161871 8.2105678
F 7.4299150 9.5488493 5.5858959
F 4.6616692 9.2034493 6.0655672
Cr 6.2513620 8.9588588 6.7118351
end atoms_cart
mp_grid = 1 1 1
begin kpoints
0.000000000000 0.000000000000 0.000000000000
end kpoints
The final output results:
Final State
WF centre and spread 1 ( 7.631570, -6.265553, 5.467947 ) 0.30701220
WF centre and spread 2 ( 6.250670, -7.012090, 6.708068 ) 0.49090043
WF centre and spread 3 ( 6.271644, -7.024878, 6.755821 ) 0.50972991
WF centre and spread 4 ( 6.242683, -7.052756, 6.670884 ) 0.51011098
WF centre and spread 5 ( 6.240996, -6.959348, 6.713718 ) 0.50907534
WF centre and spread 6 ( 6.250609, -7.024307, 6.710767 ) 0.49228399
Sum of centres and spreads ( 38.888172,-41.338931, 39.027205 ) 2.81911285
#the first wannier function is for s orbital (we can find its WF center
coordinates is more closer to the third F atom coordinate, not the Cr atom)
--
Leyu Liu
Department of Chemistry
Tsinghua University
E-mail:[email protected]
TEL：18911653273 _______________________________________________
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