LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-18 12:03:50 +01:00
Code Issues Releases Wiki Activity

Update conv_W90.rst

Browse Source
This commit is contained in:
jkarp314 2020-06-03 12:39:37 -04:00 committed by GitHub
parent 0c4c793a3d
commit e10ed91e3d
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 2 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
doc/guide/conv_W90.rst
View File

@ -84,6 +84,8 @@ In our `Pnma`-LaVO\ :sub:`3` example, for instance, we could use::
where the ``x=-1,1,0`` option indicates that the V--O bonds in the octahedra are
rotated by (approximatively) 45 degrees with respect to the axes of the `Pbnm` cell.
The last line of :file:`seedname.inp` is the DFT Fermi energy, which is subtracted from the onsite terms in the :file:`seedname_hr.dat` file. This line is optional and may be left out.
The converter will analyse the matrix elements of the local Hamiltonian
to find the symmetry matrices `rot_mat` needed for the global-to-local
transformation of the basis set for correlated orbitals