Wannier90 A brief overview of the codejry20/ctut.pdf · Jonathan Yates CECAM July 2007 Controlling...
Transcript of Wannier90 A brief overview of the codejry20/ctut.pdf · Jonathan Yates CECAM July 2007 Controlling...
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Jonathan Yates CECAM July 2007
Wannier90A brief overview of the code
Jonathan Yates
Cavendish Laboratory, Cambridge University
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Jonathan Yates CECAM July 2007
Features
wannier90 v1.0.2•MLWF for isolated and entangled bands•Plotting of WF•Band structures via Wannier Interpolation•Fermi surface plots via Wannier Interpolation
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Jonathan Yates CECAM July 2007
Wannier90 Files
Generated from PWSCF (pw2wannier90.x)silicon.mmnsilicon.amnsilicon.eig
Wannier90 Input filesilicon.win
<seedname>.win
Bloch overlaps
Projections
eigenvalues
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Jonathan Yates CECAM July 2007
<seedname>.win
! these are% all# comments
keyword = 1.0keyword : 1.0keyword 1.0 !all work
iprint = 1 !normal
iprint = 3 !debugging !level output
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Jonathan Yates CECAM July 2007
The System
begin unit_cell_cartbohr-3.411 0.000 3.411 0.000 3.411 3.411-3.411 3.411 0.000end unit_cell_cart
begin atoms_fracCu 0.00 0.00 0.00end atoms_frac
Unit Cell
Atomic Positions
default Angstroms
also atoms_cart
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Jonathan Yates CECAM July 2007
Projections: A starting guess
begin projectionsCu:df=0.25,0.25,0.25:sf=-0.25,-0.25,-0.25:send projections
begin projectionsSi:sp3end projections
use_bloch_phases : T
‘d’ orbitals on Cu atoms+ 2 interstitial ‘s’
sp3 orbitals on Si
no initial guess
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Jonathan Yates CECAM July 2007
Controlling the minimisation -1
num_wann = 7
num_iter = 200
Number of WF
Number of steps tominimise spread
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Jonathan Yates CECAM July 2007
Controlling the minimisation - 2
num_bands = 12
dis_win_max = 38.0dis_froz_max = 13.0dis_num_iter = 60
Out
er W
indo
w
Inne
r Win
dow
5
10
15
20
25
30
35
40
K G L W X G
Number of bands
Top of outer window
Top of inner window
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Jonathan Yates CECAM July 2007
Job Control
restart = wannieriserestart = plot
num_dump_cycles = 100
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Jonathan Yates CECAM July 2007
Plotting WF
wannier_plot = Twannier_plot_supercell = 3
wannier_plot_list = 1,4,8wannier_plot_list = 1:4,6
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Jonathan Yates CECAM July 2007
Plotting WF
www.Xcrysden.org
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Jonathan Yates CECAM July 2007
Plotting bands
bands_plot = Tbands_num_points = 50
begin kpoint_pathG 0.00 0.00 0.00 X 0.50 0.50 0.00X 0.50 0.50 0.00 W 0.50 0.75 0.25W 0.50 0.75 0.25 L 0.00 0.50 0.00L 0.00 0.50 0.00 G 0.00 0.00 0.00G 0.00 0.00 0.00 K 0.00 0.50 -0.50end kpoint_path
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Jonathan Yates CECAM July 2007
Plotting bands
Out
er W
indo
w
Inne
r Win
dow
5
10
15
20
25
30
35
40
K G L W X G
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Jonathan Yates CECAM July 2007
Do I believe the results?
•Spread well converged (<10-5 Ang2)
•Individual Spreads small (<5 Ang2 ?)
•MLWF real (plot them)
•For disentanglement plot interpolated bands
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Jonathan Yates CECAM July 2007
(new) Features
wannier90 v1.0.2•MLWF for isolated and entangled bands•Plotting of WF•Band structures via Wannier Interpolation•Fermi surface plots via Wannier Interpolation
Next release•Efficient Gamma-point routines•Improved plotting•Transport•DOS plots•Spinor WF
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Jonathan Yates CECAM July 2007
Help and Advice
•www.wannier.org
•User Guide
•Read the source code!
•Wannier90 mailing list (sign up on website)