[CPMD-list] Wannier orbital calculation
Rongjian Sa
rjsa at mail.shcnc.ac.cn
Tue Mar 18 02:27:00 CET 2003
Dear everyone:
I wander if who can answer my question. I want to calculate the localized Wannier orbitals.
Then I used such keywords:
&CPMD
WANNIER WFNOUT DENSITY
&END
.......
&PROP
LOCALIZE
PROJECT WAVEFUNCTION
&END
But I have found no Wannier orbitals output. Thus I have to used such keywords: "DIPOLE DYNAMICS
WANNIER", and I have changed my input to "WANNIER WFNOUTAll", it seem ok. But the output file is
too many. Also I have tried the "PARTIAL" and "LIST" options, while CPMD can not work. So I wander
if this input is ok? Is it need to set clear numbers of Wannier orbitals in the input file? If this is ok, how
to write the input file?
Thank you! Any comment and help will be greatly appreciated!
Sincerely yours,
Rongjian Sa
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