[Pw_forum] Need some help with wannier_ham.x

[J. D. Burton]

Hi Everybody,

 

I've been trying to use "wannier_ham.x" to generate a model Hamiltonian. So
far I have been able to get everything I need out of it, but only for a
non-spin-polarized system. (For example, I get the Hamiltonian(s) for
SrTiO3, which I am using as a test case).

 

However, when I try to run wannier_ham.x for a spin-polarized band
structure, it will not read the input file (attached). For simplicity I am
trying the dummy case of "spin-polarized" SrTiO3 (i.e. I run the scf and
nscf calculations with nspin=2).

 

The error is:

 

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

     from read_cards : error #         1

     end of file reading trial wfc composition

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

 

I've had a look at read_cards.f90 and I cannot figure out what is wrong with
the input file. It can't seem to read even the first entry of WANNIER_AC.

Furthermore, if I use the input from the non-spin-polarized case, it doesn't
seem to have a problem reading the input file (same as the attached, only
"Spin#2:" and everything below is removed), it just crashes at a later stage
(as to be expected, since it assumes all spin2 entries for WANNIER_AC are
null).

 

The available example (PP/examples/WannierHam_example) does not mention
anything about spin, but I found the reference to "Spin#2:" in
read_cards.f90.

 

Does anyone have experience with this? Or did I just do something stupid in
the input file?

 

Thanks,

J. D.

 

************************************

J. D. Burton, Ph.D.

 <mailto:jdburton1 at gmail.com> jdburton1 at gmail.com

Research Assistant Professor

University of Nebraska Lincoln

Physics and Astronomy

Office Ph. (402) 472 2499

Mobile Ph. (402) 419 9918

310A Jorgensen Hall

CV:  <http://tinyurl.com/2avltsc> http://tinyurl.com/2avltsc

************************************

"The job of a scientist is to generate wrong ideas as fast as possible."

-- Murray Gell-Mann

 

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