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<div class="">Dear Wannier90 user,</div>
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<div class="">One of the conventions for the use of this mailing list is to sign with your name and affiliation in all posts, and we would all be very grateful if you would please adhere to this convention.</div>
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<div class="">I think translate_home_cell is working as expected: those centres reported in the .xyz file (in Cartesian coordinates in Angstrom) do seem to be in the home cell (ie, if you convert the coordinates to fractional coordinates of the real-space lattice,
the coefficients will be in the range 0 to 1).</div>
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<div class="">Best wishes,</div>
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<div class="">Arash</div>
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— <br class="">
Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, CDT in Theory and Simulation of Materials<br class="">
Director, Thomas Young Centre @Imperial</div>
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Imperial College London</div>
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<div class="">On 1 May 2017, at 16:32, balabi <<a href="mailto:balabi@qq.com" class="">balabi@qq.com</a>> wrote:</div>
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Hi, everyone. I am trying to use translate_home_cell in order to make all wannier centers located inside home unit cell. But I found it is not working as I expected it to be.
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<div class="">I am using wannier90-2.1.0. Take example05 diamond as an example. If I change the projection to below</div>
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<div class="">f=0.39665,0.39200,0.66574:s</div>
<div class="">f=0.70175,0.45505,0.00521:s</div>
<div class="">f=0.03213,0.17029,0.53110:s</div>
<div class="">f=0.22014,0.25707,0.88199:s</div>
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<div class="">After wannierisation, the final center is </div>
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<div class=""> WF centre and spread 1 ( -2.420986, 1.613991, 0.806995 ) 0.58022873</div>
<div class=""> WF centre and spread 2 ( -1.613990, 0.806995, 2.420986 ) 0.58022875</div>
<div class=""> WF centre and spread 3 ( -0.806995, 0.806995, -0.000000 ) 0.58022874</div>
<div class=""> WF centre and spread 4 ( -1.613991, 1.613990, -0.000000 ) 0.58022873</div>
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<div class="">However the lattice parameter is</div>
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<div class=""> a_1 -1.613990 0.000000 1.613990</div>
<div class=""> a_2 0.000000 1.613990 1.613990</div>
<div class=""> a_3 -1.613990 1.613990 0.000000</div>
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<div class="">so several centers is out of home cell.</div>
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<div class="">According to user guide, I set options </div>
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<div class="">translate_home_cell=true</div>
<div class="">write_xyz=true</div>
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<div class="">re-run whole process, I got the content of .xyz file is still the same. This doesn't bring wannier center to home cell.</div>
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<div class="">X -2.42098572 1.61399050 0.80699526</div>
<div class="">X -1.61399048 0.80699524 2.42098570</div>
<div class="">X -0.80699525 2.42098572 1.61399048</div>
<div class="">X -0.00000002 1.61399047 1.61399048</div>
<div class="">C 0.40349762 -0.40349762 -0.40349762</div>
<div class="">C -0.40349762 0.40349762 0.40349762</div>
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<div class="">Am I misunderstand the purpose of <span style="line-height: 1.5;" class="">translate_home_cell? what is the usage of </span><span style="line-height: 1.5;" class="">translate_home_cell? </span></div>
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<div class=""><span style="line-height: 1.5;" class="">Besides, there is also an option called </span>translation_centre_frac. I tried to set it as</div>
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<div class="">translation_centre_frac=(/0.,0.,0./)</div>
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<div class="">However, nothing changes. So the second question: what is the purpose of <span style="line-height: 1.5;" class="">translation_centre_frac?</span></div>
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