[Wannier] What is correct usage of translate_home_cell and translation_centre_frac?
a.mostofi at imperial.ac.uk
Mon May 1 21:36:45 CEST 2017
Dear Wannier90 user,
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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).
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, CDT in Theory and Simulation of Materials
Director, Thomas Young Centre @Imperial
Imperial College London
On 1 May 2017, at 16:32, balabi <balabi at qq.com<mailto:balabi at qq.com>> wrote:
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.
I am using wannier90-2.1.0. Take example05 diamond as an example. If I change the projection to below
After wannierisation, the final center is
WF centre and spread 1 ( -2.420986, 1.613991, 0.806995 ) 0.58022873
WF centre and spread 2 ( -1.613990, 0.806995, 2.420986 ) 0.58022875
WF centre and spread 3 ( -0.806995, 0.806995, -0.000000 ) 0.58022874
WF centre and spread 4 ( -1.613991, 1.613990, -0.000000 ) 0.58022873
However the lattice parameter is
a_1 -1.613990 0.000000 1.613990
a_2 0.000000 1.613990 1.613990
a_3 -1.613990 1.613990 0.000000
so several centers is out of home cell.
According to user guide, I set options
re-run whole process, I got the content of .xyz file is still the same. This doesn't bring wannier center to home cell.
X -2.42098572 1.61399050 0.80699526
X -1.61399048 0.80699524 2.42098570
X -0.80699525 2.42098572 1.61399048
X -0.00000002 1.61399047 1.61399048
C 0.40349762 -0.40349762 -0.40349762
C -0.40349762 0.40349762 0.40349762
Am I misunderstand the purpose of translate_home_cell? what is the usage of translate_home_cell?
Besides, there is also an option called translation_centre_frac. I tried to set it as
However, nothing changes. So the second question: what is the purpose of translation_centre_frac?
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