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</style><div class="default-font-1717743508832" dir="ltr">Dear Wannier90 developers:<div>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.</div><div><br></div><div><p>...</p><p>Begin Projections</p><p> Cd:sp3:z=-1,-1,-1,x=1,0,-1</p><p> Se:p:z=-1,-1,-1,x=1,0,-1</p><p>End Projections</p><p>...</p><p>begin unit_cell_cart</p><p> 6.0500000 0.0000000 0.0000000</p><p> 0.0000000 6.0500000 0.0000000</p><p> 0.0000000 0.0000000 6.0500000</p><p>end unit_cell_cart</p><p>begin atoms_cart</p><p>Cd 1.5178271 1.7957993 1.4240287</p><p>Cd 4.4307325 4.4894561 1.7053815</p><p>Cd 4.5160066 1.2418392 4.5483831</p><p>Cd 1.5803075 4.4594387 4.5691762</p><p>Se 0.0050033 0.0332671 5.9680866</p><p>Se 6.0433290 3.0636897 3.0562890</p><p>Se 2.8807786 0.0724863 3.0164791</p><p>Se 3.2493695 3.0420933 5.8999131</p><p>end atoms_cart</p></div><div>...</div><div><br></div><div>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 <em>sp<sup>3</sup></em><sup> </sup>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.</div><div><br></div><div>...</div><div><p> Final State</p><p> WF centre and spread 1 ( 2.085684, 1.260598, 0.798043 ) 3.47876053</p><p> WF centre and spread 2 ( 2.049201, 2.344944, 1.921311 ) 3.44168714</p><p> WF centre and spread 3 ( 0.904277, 1.241577, 1.954697 ) 3.43610592</p><p> WF centre and spread 4 ( 1.042490, 2.326357, 0.905988 ) 3.58232243</p><p> WF centre and spread 5 ( -1.010143, -2.123145, 1.141211 ) 3.49051492</p><p> WF centre and spread 6 ( -1.128292, -0.972610, 2.258101 ) 3.52243681</p><p> WF centre and spread 7 ( -2.121837, -2.038340, 2.220324 ) 3.46813098</p><p> WF centre and spread 8 ( -2.218949, -1.012121, 1.103897 ) 3.51827962</p><p> WF centre and spread 9 ( -1.015362, 0.681962, -2.070276 ) 3.60904653</p><p> WF centre and spread 10 ( -0.890789, 1.882241, -0.973578 ) 3.63289332</p><p> WF centre and spread 11 ( -2.108611, 0.719542, -0.996879 ) 3.46637567</p><p> WF centre and spread 12 ( -2.115134, 1.897953, -2.162619 ) 3.66683836</p><p> WF centre and spread 13 ( 2.150342, -2.128650, -2.068309 ) 3.51187251</p><p> WF centre and spread 14 ( 2.156870, -1.008390, -0.926044 ) 3.53284787</p><p> WF centre and spread 15 ( 1.050800, -2.157773, -0.945039 ) 3.46859217</p><p> WF centre and spread 16 ( 0.958142, -1.003749, -2.060564 ) 3.59315863</p><p> WF centre and spread 17 ( 0.037244, 0.001632, -0.049092 ) 2.50422447</p><p> WF centre and spread 18 ( 0.015322, 0.080868, -0.134619 ) 2.21017329</p><p> WF centre and spread 19 ( -0.059586, 0.030045, -0.095360 ) 2.28365022</p><p> WF centre and spread 20 ( 0.037435, -3.029794, -2.977580 ) 2.46391151</p><p> WF centre and spread 21 ( 0.000015, -2.932250, -3.012771 ) 2.31121349</p><p> WF centre and spread 22 ( -0.056325, -2.986181, -2.999162 ) 2.38773168</p><p> WF centre and spread 23 ( 2.893882, 0.030034, 3.037144 ) 2.38000522</p><p> WF centre and spread 24 ( 2.928631, 0.123782, 2.984530 ) 2.38126096</p><p> WF centre and spread 25 ( 2.821335, 0.075610, 3.032140 ) 2.43241519</p><p> WF centre and spread 26 ( -2.791587, -3.058092, -0.116545 ) 2.45592149</p><p> WF centre and spread 27 ( -2.744926, -2.945582, -0.212516 ) 2.32087924</p><p> WF centre and spread 28 ( -2.851460, -3.004112, -0.153946 ) 2.45045905</p><p> Sum of centres and spreads ( 0.018668,-17.703645, -0.597512 ) 85.00170923</p><div>...</div></div><div><br></div><div>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.</div><div><br></div><div>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.</div><div><br></div><div>Thank you for your attention and assistance. </div><div><br></div><div>Best regards,</div><div>Tenghui Li</div><div>Department of Chemistry, Zhejiang University, China</div></div>