# ABINIT, wannier input variables:

## Complete list and description.

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

WARNING : THIS FILE IS IN DEVELOPMENT !!!! Should transfer the information from the cut3d_help.html file.

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 abinis, please read the response function help file

##### Copyright (C) 2006 ABINIT group (XG)
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 .

Goto : ABINIT home Page | Suggested acknowledgments | List of input variables | Tutorial home page | Bibliography

Help files : New user's guide | Abinis (main) | Abinis (respfn) | Mrgddb | Anaddb | AIM (Bader) | Cut3D | Optic | Mrgscr

Files that describe other input variables:

- Basic variables, VARBAS
- Developper variables, VARDEV
- File handling variables, VARDEV
- Geometry builder + symmetry related variables, VARGEO
- Ground-state calculation variables, VARGS
- GW variables, VARGW
- Internal variables, VARINT
- Parallelisation variables, VARPAR
- Projector-Augmented Wave variables, VARPAW
- Response Function variables, VARRF
- Structure optimization variables, VARRLX

### Content of the file : alphabetical list of "Wannier" variables.

A. alpha
B.
C.
D.
E.
F.
G.
H.
I.
J.
K.
L. lofwrite ltypeorb
M.
N. ncenter norb numorb
O.
P.
Q.
R. rcoord rtheta
S. supercell
T.
U.
V.
W.
X.
Y.
Z.

alpha
Mnemonics: (NAME SHOULD BE CHANGED TO gaussexp or something like that)
Characteristic:
Variable type: real
Default is 1.0d0
Define radial gaussian e^(-alpha*|r|*|r|)
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lofwrite
Mnemonics: (NAME SHOULD BE CHANGED)
Characteristic:
Variable type: integer parameter
Default is 0
1-> write complex data file
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ltypeorb
Mnemonics: L-angular momentum for each type of orbital
Characteristic:
Variable type: integer array ltypeorb(norb)
Default is norb*1

     For each orbital, starting type :
       s  py pz px dzx dxy  dyz dy2-z2  dx2
       1  2  3  4   5   6    7    8      9
     Note that in the present implementation same orbital
     symmetry with different principal quantum number is not allowed

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ncenter
Mnemonics: Number of CENTERs to build Wannier functions
Characteristic:
Variable type: integer parameter
Default is 1
This corresponds to total number of atomic + bonding sites
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norb
Mnemonics: Number of ORBITALS to build Wannier functions
Characteristic:
Variable type: integer parameter
Default is 1
Total number of orbitals. This should be chosen <= number of bands in the SCF calculation. This number will be treated as the number of bands in the present calculation.

norb should be equal to the sum of the number of orbitals on each center numorb.

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numorb
Mnemonics: NUMber of ORBITALS on each center
Characteristic:
Variable type: integer array numorb(ncenter)
Default is ncenter*1
For each center, the number of attached orbitals.
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rcoord
Mnemonics: (NAME SHOULD BE CHANGED)
Characteristic:
Variable type: real array rcoord(3,ncenter)
Default is 3ncenter*0.0d0
For each center, the starting reduced coordinate
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rtheta
Mnemonics: (NAME SHOULD BE CHANGED)
Characteristic:
Variable type: real array rcoord(3,norb)
Default is 3norb*0.0d0
TO BE DESCRIBED
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supercell
Mnemonics: factors that define the SUPERCELL with respect to the primitive cell
Characteristic:
Variable type: integer array supercell(3)
Default is 3*1
Three factors, one for each primitive direction, by which the primitive vectors are multiplied to build the supercell in which the Wannier functions are constructed
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Goto : ABINIT home Page | Suggested acknowledgments | List of input variables | Tutorial home page | Bibliography

Help files : New user's guide | Abinis (main) | Abinis (respfn) | Mrgddb | Anaddb | AIM (Bader) | Cut3D | Optic | Mrgscr