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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.<div><br></div><div>I am using wannier90-2.1.0. Take example05 diamond as an example. If I change the projection to below</div><div><br></div><div><div>f=0.39665,0.39200,0.66574:s</div><div>f=0.70175,0.45505,0.00521:s</div><div>f=0.03213,0.17029,0.53110:s</div><div>f=0.22014,0.25707,0.88199:s</div></div><div><br></div><div>After wannierisation, the final center is </div><div><br></div><div><div> WF centre and spread 1 ( -2.420986, 1.613991, 0.806995 ) 0.58022873</div><div> WF centre and spread 2 ( -1.613990, 0.806995, 2.420986 ) 0.58022875</div><div> WF centre and spread 3 ( -0.806995, 0.806995, -0.000000 ) 0.58022874</div><div> WF centre and spread 4 ( -1.613991, 1.613990, -0.000000 ) 0.58022873</div></div><div><br></div><div>However the lattice parameter is</div><div><br></div><div><div> a_1 -1.613990 0.000000 1.613990</div><div> a_2 0.000000 1.613990 1.613990</div><div> a_3 -1.613990 1.613990 0.000000</div></div><div><br></div><div>so several centers is out of home cell.</div><div><br></div><div>According to user guide, I set options </div><div><br></div><div>translate_home_cell=true</div><div>write_xyz=true</div><div><br></div><div>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><div><br></div><div><div>X -2.42098572 1.61399050 0.80699526</div><div>X -1.61399048 0.80699524 2.42098570</div><div>X -0.80699525 2.42098572 1.61399048</div><div>X -0.00000002 1.61399047 1.61399048</div><div>C 0.40349762 -0.40349762 -0.40349762</div><div>C -0.40349762 0.40349762 0.40349762</div></div><div><br></div><div>Am I misunderstand the purpose of <span style="line-height: 1.5;">translate_home_cell? what is the usage of </span><span style="line-height: 1.5;">translate_home_cell? </span></div><div><span style="line-height: 1.5;"><br></span></div><div><span style="line-height: 1.5;">Besides, there is also an option called </span>translation_centre_frac. I tried to set it as</div><div><br></div><div>translation_centre_frac=(/0.,0.,0./)</div><div><br></div><div>However, nothing changes. So the second question: what is the purpose of <span style="line-height: 1.5;">translation_centre_frac?</span></div><div><br></div><!--😀-->
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