Dear Wannier90 developers:
I meet an issue while using Wannier90 v3.1.0, together with VASP v6.4.1. I've
done some AIMD calculations to generate a continuous trajectory. Then I
proceeded with Wannier analysis and subsequently examined the Hamiltonian.
Within the input file, I have specified the atom centers, aiming to obtain WFs
centered on these atom locations, or at least in close proximity to them.
...
Begin Projections
Cd:sp3:z=-1,-1,-1,x=1,0,-1
Se:p:z=-1,-1,-1,x=1,0,-1
End Projections
...
begin unit_cell_cart
6.0500000 0.0000000 0.0000000
0.0000000 6.0500000 0.0000000
0.0000000 0.0000000 6.0500000
end unit_cell_cart
begin atoms_cart
Cd 1.5178271 1.7957993 1.4240287
Cd 4.4307325 4.4894561 1.7053815
Cd 4.5160066 1.2418392 4.5483831
Cd 1.5803075 4.4594387 4.5691762
Se 0.0050033 0.0332671 5.9680866
Se 6.0433290 3.0636897 3.0562890
Se 2.8807786 0.0724863 3.0164791
Se 3.2493695 3.0420933 5.8999131
end atoms_cart
...
However, I have observer that the WFs are not aligning with the atom centers of
the home cell. Instead, they are centered on atoms within a unit cell whose
center is located at(0.0, 0.0, 0.0). For instance, since I use sp3orbitals for
Cd, the center of WF5 corresponds to the second Cd atoms, while the atom center
positioned at (4.43. 4.49. 1.71) and the WF center at (-1.01, -2.12, 1.14) in
the .wout file.
...
Final State
WF centre and spread 1 ( 2.085684, 1.260598, 0.798043 ) 3.47876053
WF centre and spread 2 ( 2.049201, 2.344944, 1.921311 ) 3.44168714
WF centre and spread 3 ( 0.904277, 1.241577, 1.954697 ) 3.43610592
WF centre and spread 4 ( 1.042490, 2.326357, 0.905988 ) 3.58232243
WF centre and spread 5 ( -1.010143, -2.123145, 1.141211 ) 3.49051492
WF centre and spread 6 ( -1.128292, -0.972610, 2.258101 ) 3.52243681
WF centre and spread 7 ( -2.121837, -2.038340, 2.220324 ) 3.46813098
WF centre and spread 8 ( -2.218949, -1.012121, 1.103897 ) 3.51827962
WF centre and spread 9 ( -1.015362, 0.681962, -2.070276 ) 3.60904653
WF centre and spread 10 ( -0.890789, 1.882241, -0.973578 ) 3.63289332
WF centre and spread 11 ( -2.108611, 0.719542, -0.996879 ) 3.46637567
WF centre and spread 12 ( -2.115134, 1.897953, -2.162619 ) 3.66683836
WF centre and spread 13 ( 2.150342, -2.128650, -2.068309 ) 3.51187251
WF centre and spread 14 ( 2.156870, -1.008390, -0.926044 ) 3.53284787
WF centre and spread 15 ( 1.050800, -2.157773, -0.945039 ) 3.46859217
WF centre and spread 16 ( 0.958142, -1.003749, -2.060564 ) 3.59315863
WF centre and spread 17 ( 0.037244, 0.001632, -0.049092 ) 2.50422447
WF centre and spread 18 ( 0.015322, 0.080868, -0.134619 ) 2.21017329
WF centre and spread 19 ( -0.059586, 0.030045, -0.095360 ) 2.28365022
WF centre and spread 20 ( 0.037435, -3.029794, -2.977580 ) 2.46391151
WF centre and spread 21 ( 0.000015, -2.932250, -3.012771 ) 2.31121349
WF centre and spread 22 ( -0.056325, -2.986181, -2.999162 ) 2.38773168
WF centre and spread 23 ( 2.893882, 0.030034, 3.037144 ) 2.38000522
WF centre and spread 24 ( 2.928631, 0.123782, 2.984530 ) 2.38126096
WF centre and spread 25 ( 2.821335, 0.075610, 3.032140 ) 2.43241519
WF centre and spread 26 ( -2.791587, -3.058092, -0.116545 ) 2.45592149
WF centre and spread 27 ( -2.744926, -2.945582, -0.212516 ) 2.32087924
WF centre and spread 28 ( -2.851460, -3.004112, -0.153946 ) 2.45045905
Sum of centres and spreads ( 0.018668,-17.703645, -0.597512 ) 85.00170923
...
While this discrepancy does not present an issue in static calculations, it
becomes problematic in MD trajectories. For instance, When an atom moves from
(0, 0, 0.49) to (0, 0, 0.51), the center shifts from (0, 0, 0.49) to (0, 0,
-0.49), resulting in a discontinuity in the Hamiltonian non diagonal element
indices.
I've made attempts to address this issue by adjusting parameters in the .win
file, such as setting translate_home_cell = true, or explicitly setting the
center of each orbital. But none of them works. It seems that the WF centres
are predetermined in ab initial calculations. Therefore, I am reaching out to
inquire if there exist specific parameters or solutions to solve this problem.
Thank you for your attention and assistance.
Best regards,
Tenghui Li
Department of Chemistry, Zhejiang University, China_______________________________________________
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