[Wannier] W90 outputs

[Gianluca Giovannetti]

Dear All,

i`m starting using W90.
i would like to have some informations about the output in w90.
first of all.
how one can get the value of spontaneous polarization?
i have made non-spin polarized calculations for BaTiO3 in the
non-ferroelectric (A) and ferroelectric phases (B).
i get in seename.wout:

(A)

 Final State
  WF centre and spread    1  (  0.000000,  1.969243,  1.969243 )
1.52416606
  WF centre and spread    2  (  0.000000,  1.969243,  1.969243 )
1.16048539
  WF centre and spread    3  (  0.000000,  1.969243,  1.969243 )
1.52416606
  WF centre and spread    4  (  1.969243,  1.969243,  0.000000 )
1.16048539
  WF centre and spread    5  (  1.969243,  1.969243,  0.000000 )
1.52416606
  WF centre and spread    6  (  1.969243,  1.969243,  0.000000 )
1.52416606
  WF centre and spread    7  (  1.969243,  0.000000,  1.969243 )
1.52416606
  WF centre and spread    8  (  1.969243,  0.000000,  1.969243 )
1.52416606
  WF centre and spread    9  (  1.969243,  0.000000,  1.969243 )
1.16048539
  Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 )
12.62645255

(B)

 Final State
  WF centre and spread    1  (  0.000000,  1.972500,  1.923259 )
1.52037213
  WF centre and spread    2  (  0.000000,  1.972500,  1.929942 )
1.18281587
  WF centre and spread    3  (  0.000000,  1.972500,  1.923678 )
1.52764645
  WF centre and spread    4  (  1.972500,  1.972500, -0.113840 )
1.16110148
  WF centre and spread    5  (  1.972500,  1.972500, -0.156873 )
1.51465988
  WF centre and spread    6  (  1.972500,  1.972500, -0.156873 )
1.51465988
  WF centre and spread    7  (  1.972500,  0.000000,  1.923259 )
1.52037213
  WF centre and spread    8  (  1.972500,  0.000000,  1.923678 )
1.52764645
  WF centre and spread    9  (  1.972500,  0.000000,  1.929942 )
1.18281587
  Sum of centres and spreads ( 11.834999, 11.834999, 11.126171 )
12.65209014

is the electronic contribution Pele=2*(11.815458-11.126171)? (factor 2 only
for non spin polarized calculations)
what are the units? is e*Angst?
i guess i must have to divide by unit cell volume.
for the ionic contribution is fine.

second of all.
Using the flag write_r2mn=true one can get the hamiltonian matrix elements
in the WF  basis set.
is the WF  basis set consistent with the local set of axis?
i read i can also rotate (using for example z=1,1,1 if i want my 3z2-r2 to
be along the direction 1,1,1 of the unit cell) in order to get the
hamiltonian matrix elements in the rotated WF  basis set.
How is  the file written?
probably it is enough to know in which part of the code this part works. :-)

i thank you in advance.
cheers,

Gianluca
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