ABINIT Wannier90 interface input variables:

List and description.


This document lists and provides the description of the name (keywords) of parallelisation input variables to be used in the main input file of the abinit code.

The new user is advised to read first the new user's guide, before reading the present file. It will be easier to discover the present file with the help of the tutorial.

When the user is sufficiently familiarized with ABINIT, the reading of the ~abinit/doc/users/tuning file might be useful. For response-function calculations using abinit, please read the response function help file

Copyright (C) 1998-2013 ABINIT group (DCA, XG, RC)
This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

Content of the file : alphabetical list of variables.


A.
B.
C.
D.
E.
F.
G.
H.
I.
J.
K.
L.
M.
N.
O.
P.
Q.
R.
S.
T.
U.
V.
W. w90iniprj   w90prtunk  
X.
Y.
Z.



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w90iniprj
Mnemonics: Wannier90- INItial PROJections
Characteristic:
Variable type: integer
Default is 1 (random projections).

In order to find the Maximally Localized Wannier Functions, the user has to provide an initial guess. A set of localized trial orbitals is chosen corresponding to some rough initial guess at the Wannier Functions, and these are projected onto the Bloch eigenstates. See Ivo Souza, Nicola Marzari, and David Vanderbilt. Phys. Rev. B, 65, 035109 (2001).
These initial projections are stored in a file .amn and the variable w90iniprj is used to construct them:

Not read if prtwant /= 2 or 3.




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w90prtunk
Mnemonics: Wannier90- PRINT UNKp.s file
Characteristic:
Variable type: integer
Default is set to zero.

Defines whether or not the UNKp.s file will be printed.

Not read if prtwant /= 2 or 3.

The default is set to zero because UNKp.s files occupy a lot of memory. These files contain the periodic part of the bloch states represented on a regular real space grid. They are indexed by k-point p (from 1 to nkpt) and spin s ('1' for 'up','2' for 'down').

The name of the wavefunction file is assumed to have the form:

write(wfnname,200) p, spin
200 format ('UNK',i5.5,'.',i1)

These file are unformatted. The first line of each file contains 5 integers: the number of grid points in each direction (n1, n2 and n3), the k-point number ikpt and the total number of bands mband in the file. The following rows contain the wavefunctions in real space.

These files are written in the following way for the coarse grid:

write(iun_plot) n1/w90prtunk,n2/w90prtunk,n3/w90prtunk,ikpt,nband
write(iun_plot) (((fofr(1,jj1,jj2,jj3),fofr(2,jj1,jj2,jj3),&
&      jj1=1,n1,w90prtunk),jj2=1,n2,w90prtunk),jj3=1,n3,w90prtunk)
Where fofr is a double precision variable which contains the wavefunctions in real space. Note that in order to reduce the size of the UNK files we are just including records in the wavefunctions for 1/(w90prtunk^3) of the grid points. That is why we divide n1, n2 and n3 by prtunk. The output .xsf files for plotting with XCrysDen will also be on the coarse grid. When this dosen't produce an acceptable plot, prtunk can be set to 1 to output every grid point. (You should try spline interpolation in XCrysDen first.)




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