Hi, I don't think there is a very simple solution by just changing some code flags.
My suggestion would be, assuming (as it should be) that you have as small tilmestep in your MD, that you post-process the data and shift at every step all WFs by integer lattice vectors, so as to keep their position as "continuous" as possible (essentially, given a WF center at step i, you look for all possible replicas by shifting by lattice vectors e.g. in a small supercell, and find the closest one to the corresponding WF in MD step (i-1), and consider that as the WF position). Best, Giovanni On 7 Jun 2024, at 10:58, 李滕辉 <[email protected]> wrote: 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 sp3 orbitals 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 _______________________________________________ Wannier mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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