> Hi Dmitry Korotin > > > > Following your suggestions, I have got the Wannier functions for C-pz > orbitals near the Fermi level. One point should be noted p should be set to > 1 in wannier_hamilt.in, although p =3 for pz orbitals in the manual. > Thanks for your kindness. > > > > Another question about the format of obtained *hamilt* file: In the NiO > example, there are 8 nwan and 8 bands, the obtained Hamiltonian matrix in > each K point should be 8*8, right? However, in *hamilt* file, the matrix > seems 64*2 in each K-point? > > > > *Hamilt file:* > > * 1728 8* > > *0.001157407407* > > * 9.68884943 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 9.55815452 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 9.55815452 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 9.68884943 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 9.55815452 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 8.34282703 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 8.34282703 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 0. 0.* > > * 8.34282703 0.* > > *? ?* > > > > > > > > Wayne, Yan > > Division of Physics and Applied Physics > > School of Physical and Mathematical Sciences > > Nanyang Technological University, Singapore > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/69c6fdf0/attachment.html -------------- next part -------------- &inputpp prefix='NiO' outdir='./' nwan = 8 plot_bands=.true.
/ WANNIER_AC Wannier# 1 2 9 atom 1 d 1 1.0 Wannier# 2 2 9 atom 1 d 2 1.0 Wannier# 3 2 9 atom 1 d 3 1.0 Wannier# 4 2 9 atom 1 d 4 1.0 Wannier# 5 2 9 atom 1 d 5 1.0 Wannier# 6 2 9 atom 2 p 1 1.0 Wannier# 7 2 9 atom 2 p 2 1.0 Wannier# 8 2 9 atom 2 p 3 1.0 / -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.out Type: application/octet-stream Size: 4288 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140509/69c6fdf0/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: hamilt Type: application/octet-stream Size: 1796 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140509/69c6fdf0/attachment-0001.obj
