Dear developers,
I am trying to do symmetry-adapted MLWF using wannier90. But I found some problem with pw2wannier90.x's compute_dmn
If I concentrate on silicon's 4 valance bands, and set
1. nbnd=4 in nscf
2. num_bands =4, num_wann=4 in win file. And projection is
Si:s
Si:s
Si:s
Si:s
then I will get an error when running pw2wannier90.x as below
compute_dmn: Symmetry operator ( 1) could not transform Wannier function ( 1).
compute_dmn: The error is 1.0000000.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine compute_dmn (1):
Error: missing Wannier functions, see the output.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
On the other hand, if I set
1. nbnd=8 in nscf
2. num_bands =8, num_wann=8 in win file. And projection is
Si:sp3
Si:sp3
then the pw2wannier90.x is fine. But if I set the projection to "random", it will also raise "missing wannier function" error.
What is wrong here? Is there something wrong with pw2wannier90.x?
I packed all files into a tar, can be downloaded here https://drive.google.com/file/d/1-EHYoBIEEqq3-Xv90cP_3l8Gm40v30P6/view
You can run "bash test_running.bash" to get a quick result in a few seconds.
best regards
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