From APW to LAPW to (L)APW+lo - TU Wiensusi.theochem.tuwien.ac.at/events/ws2006/ws06-schwarz.pdf ·...
Transcript of From APW to LAPW to (L)APW+lo - TU Wiensusi.theochem.tuwien.ac.at/events/ws2006/ws06-schwarz.pdf ·...
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From APW to LAPW to (L)APW+lo
Karlheinz SchwarzInstitute for Material Chemistry
TU WienVienna University of Technology
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Computational Chemistry Group
Authors of WIEN2kPeter Blaha WIEN2kKarlheinz Schwarz WIEN2kDieter Kvasnicka mathematician, computer scientist Georg Madsen APW+lo, crystallographerJoachim Luitz GUI, chemist
Other members working on WIEN2kBernd Sonalkar non linear optics (NLO)Johannes Schweifer Grid computing (w2grid)Thomas Gallauner NanoparticlesGünther Schmidt structure optimization, sulfosaltsRobert Laskowski LDA+U (physicists)Fabien Tran exchange correlation, HF, hybridChristian Spiel mixed valence compounds Andreas Mattern high-spin low-spin transitionsOthmar Koch general eigensolver (mathematician)
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A few solid state concepts
Crystal structureUnit cell (defined by 3 lattice vectors) leading to 7 crystal systemsBravais lattice (14)Atomic basis (Wyckoff position)Symmetries (rotations, inversion, mirror planes, glide plane, screw axis) Space group (230)Wigner-Seitz cellReciprocal lattice (Brillouin zone)
Electronic structurePeriodic boundary conditionsBloch theorem (k-vector), Bloch functionSchrödinger equation (HF, DFT)
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b
c
αβ
γa
Unit cell: a volume in space that fills space entirely when translated by all lattice vectors.
The obvious choice:
a parallelepiped defined by a, b, c, three basis vectors with
the best a, b, c are as orthogonal as possible
the cell is as symmetric as possible (14 types)
A unit cell containing one lattice point is called primitive cell.
Unit cell
Assuming an ideal infinite crystal we define a unit cell by
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Axis system
primitive
a = b = cα = β = γ = 90°
body centered face centered
P (cP) I (bcc) F (fcc)
Crystal system: e.g. cubic
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3D lattice types:
Triclinic 1 “no” symmetry
Monoclinic (P, C) 2 Two right angles
Orthorhombic (P, C, I, F) 4 Three right angles
Tetragonal (P, I) 2 Three right angles + 4 fold rotation
Cubic (P, I, F) 3 Three right angles + 4 fold + 3 fold
Trigonal (Rhombohedral) 1 Three equal angles (≠ 90o)+ 3 fold
Hexagonal 1 Two right and one 120o angle + 6 fold
7 Crystal systems and 14 Bravais lattices
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Wigner-Seitz Cell
Form connection to all neighbors and span a plane normalto the connecting line at half distance
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Bloch-Theorem:
[ ] )()()(21 2 rErrV Ψ=Ψ+∇−
V(x) has lattice periodicity (“translational invariance”): V(x)=V(x+a)
The electron density ρ(x) has also lattice periodicity, however, the wave function does NOT:
1)()(:)()()()(
*
*
=⇒Ψ=+Ψ
ΨΨ=+=
μμμ
ρρ
xaxbutxxaxx
Application of the translation τ g-times:
)()()( xgaxx gg Ψ=+Ψ=Ψ μτ
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periodic boundary conditions:
The wave function must be uniquely defined: after G translations it must be identical (G a: periodicity volume):
kika
ika
Ggi
G
GG
xeaxconditionBloch
eGg
akDef
ge
xxGaxx
Ψ=Ψ=+Ψ
==
±±==
=⇒
Ψ=Ψ=+Ψ=Ψ
)()(:
2:.
,....21,0
1)()()()(
2
μπμ
μ
μτ
π
a
G a
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Bloch functions:
Wave functions with Bloch form:
)()(:)()( axuxuwherexuex ikxk +==Ψ
Phase factor lattice periodic functionRe [ψ(x)]
x
Replacing k by k+K, where K is a reciprocal lattice vector,fulfills again the Bloch-condition.
k can be restricted to the first Brillouin zone .
ak
ae
Ka
i πππ
<<−= 12
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Concepts when solving Schrödingers-equation in solids
non relativisticsemi-relativisticfully-relativistic
Hartree-Fock (+correlations)Density functional theory (DFT)
Local density approximation (LDA)Generalized gradient approximation (GGA)Beyond LDA: e.g. LDA+U
(non-)selfconsistent“Muffin-tin” MTatomic sphere approximation (ASA)Full potential : FPpseudopotential (PP)
Non-spinpolarizedSpin polarized(with certain magnetic order)
non periodic (cluster)periodic (unit cell)
plane waves : PWaugmented plane waves : APWatomic oribtals. e.g. Slater (STO), Gaussians (GTO),
LMTO, numerical basis
Basis functions
Treatment of spin
Representationof solid
Form ofpotential
exchange and correlation potentialRelativistic treatment
of the electrons
Schrödinger - equationki
ki
kirV ϕεϕ =⎥⎦
⎤⎢⎣⎡ +∇− )(
21 2
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Walter Kohn, Nobel Prize 1998 Chemistry
“Self-consistent Equations including Exchange and Correlation Effects”W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965)
Literal quote from Kohn and Sham’s paper:“… We do not expect “… We do not expect an accurate description of chemical binding.”an accurate description of chemical binding.”
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Hohenberg-Kohn theorem: (exact)
The total energy of an interacting inhomogeneous electron gas in the presence of an external potential Vext(r ) is a functional of the density ρ
][)()( ρρ FrdrrVE ext += ∫rrr
In KS the many body problem of interacting electrons and nuclei is mapped to a one-electron reference system that leads to the same density as the real system.
][||)()(
21)(][ ρρρρρ xcexto Erdrd
rrrrrdrVTE +′
−′′
++= ∫∫rr
rr
rrrr
Ekineticnon interacting
Ene Ecoulomb Eee Exc exchange-correlation
Kohn-Sham: (still exact!)
DFT Density Functional Theory
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Exchange and correlation
We divide the density of the N-1 electron system into the total density n(r) and an exchange-correlation hole:
Properties of the exchange-correlation hole:LocalityPauli principlethe hole contains ONE electronThe hole must ne negative
The exchange hole affects electrons with the same spin and accounts for the Pauli principleIn contrast, the correlation-hole accounts for the Coulomb repulsion of electrons with the opposite spin. It is short range and leads to a small redistribution of charge. The hole contains NOcharge:
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Kohn-Sham equations
rdrr
r rrr
r
∫ −′ ||)(ρ
ρρ
∂∂ )(xcE
][||
)()(21)(][ ρρρρρ xcexto Erdrd
rrrrrdrVTE +′
−′′
++= ∫∫rr
rr
rrrr
1-electron equations (Kohn Sham)
)()())}(())(()(21{ 2 rrrVrVrV iiixcCext
rrrrr Φ=Φ+++∇− ερρ
∑≤
Φ=FEi
irε
ρ 2||)(r
LDA, GGA
vary ρ
LDA treats both, exchange and correlation effects,
GGA but approximately
-Z/r
drrrFrE
drrrEGGAxc
xc
LDAxc
)](),([)(
)]([)(.hom
ρρρ
ρερ
∇∝
∝
∫∫
New (better ?) functionals are still an active field of research
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DFT ground state of iron
LSDANM fccin contrast toexperiment
GGAFM bcc Correct lattice constant
ExperimentFMbcc
GGAGGA
LSDA
LSDA
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FeF2: GGA works surprisingly well
FeF2: GGA splitst2g into a1g and eg’
Fe-EFG in FeF2:LSDA: 6.2GGA: 16.8exp: 16.5
LSDA
GGA
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Austria knows about the importance of DFT
GGA follows LDA(thanks to Claudia Ambrosch (Graz))
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Overview of DFT concepts
fully-relativisticsemi-relativisticnon relativistic
Local density approximation (LDA)Generalized gradient approximation (GGA)Beyond LDA: e.g. LDA+U
Full potential : FP“Muffin-tin” MTatomic sphere approximation (ASA)pseudopotential (PP)
Spin polarizednon spin polarized
non periodic (cluster)periodic (unit cell)
plane waves : PWaugmented plane waves : APWlinearized “APWs” analytic functions (e.g. Hankel)atomic orbitals. e.g. Slater (STO), Gaussians (GTO)numerical
Basis functions
Treatment of spin
Representationof solid
Form ofpotential
exchange and correlation potentialRelativistic treatment
of the electrons
Kohn-Sham equationski
ki
kirV ϕεϕ =⎥⎦
⎤⎢⎣⎡ +∇− )(
21 2
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Kohn Sham equations
How
to solve
them ?
Exc exchange-correlation
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Solving Schrödingers equation:
Ψ cannot be found analyticallycomplete “numerical” solution is possible but inefficientAnsatz:
linear combination of some “basis functions” different methods use different basis sets !
finding the “best” wave function using the variational principle:
this leads to the famous “Secular equations”, i.e. a set of linear equations which in matrix representation is called “generalized eigenvalue problem”
H C = E S C
H, S : hamilton and overlap matrix; C: eigenvectors, E: eigenvalues
ki
ki
kirV Ψ=Ψ⎥⎦
⎤⎢⎣⎡ +∇− ε)(
21 2
∑ Φ=Ψn
nnK
kkk c
0*
*
=∂∂
ΨΨ
ΨΨ=
nk
k
kk
kkk c
EHE
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Basis Sets for Solids
plane waves (pseudo potentials)space partitioning (augmentation) methods
LMTO (linear muffin tin orbitals) ASA approx., linearized numerical radial function
+ Hankel- and Bessel function expansions
ASW (augmented spherical wave)similar to LMTO
FP-LMTO (full-potential LMTO)similar to LAPW, space partitioned with non-overlapping spheres
KKR (Kohn, Koringa, Rostocker method)solution of multiple scattering problem, Greens function formalismequivalent to APW
(L)APW (linearized augmented plane waves)
LCAO methodsGaussians, Slater, or numerical orbitals, often with PP option)
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pseudopotential plane wave methods
plane waves form a “complete” basis set, however, they “never” converge due to the rapid oscillations of the atomic wave functions χ close to the nuclei
let´s get rid of all core electrons and these oscillations by replacing the strong ion–electron potential by a much weaker (and physically dubious) pseudopotential
Hellmann´s 1935 combined approximation method
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ψ
ρVeff
Pseudo-ψ
Pseudo-ρ
Pseudo-potential
x
xx
rexact form of V only needed beyond rcore rcore
exact Ψ
exact V
exact ρ
“real” potentials vs. pseudopotentials
• “real” potentials contain the Coulomb singularity -Z/r• the wave function has a cusp and many wiggles, • chemical bonding depends mainly on the overlap of the
wave functions between neighboring atoms (in the region between the nuclei)
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(L)APW methods
kkK
k nn
n
C = φ∑Ψ
spin polarizationshift of d-bands
Lower Hubbard band (spin up)
Upper Hubbard band (spin down)
0 = C
>E<
>|<
>|H|< = >E<
k nδ
δΨΨ
ΨΨ
kkK
k nn
n
C = φ∑Ψ
APW + local orbital method (linearized) augmented plane wave method
Total wave function n…50-100 PWs /atom
Variational method:
Generalized eigenvalue problem: H C=E S CDiagonalization of (real or complex) matrices of size 10.000 to 50.000 (up to 50 Gb memory)
upper bound minimum
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APW based schemes
APW (J.C.Slater 1937)Non-linear eigenvalue problemComputationally very demanding
LAPW (O.K.Anderssen 1975)Generalized eigenvalue problemFull-potential
Local orbitals (D.J.Singh 1991)treatment of semi-core states (avoids ghostbands)
APW+lo (E.Sjöstedt, L.Nordstörm, D.J.Singh 2000)Efficiency of APW + convenience of LAPWBasis for
K.Schwarz, P.Blaha, G.K.H.Madsen,Comp.Phys.Commun.147, 71-76 (2002)
K.Schwarz, DFT calculations of solids with LAPW and WIEN2k
Solid State Chem.176, 319-328 (2003)
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PW:
APW Augmented Plane Wave method
The unit cell is partitioned into:atomic spheresInterstitial region
rKkierrr
).( +
Atomic partial waves
∑ ′′m
mKm rYruA
llll )ˆ(),( ε
join
Rmt
unit cell
Basis set:
ul(r,ε) are the numerical solutionsof the radial Schrödinger equationin a given spherical potentialfor a particular energy εAlm
K coefficients for matching the PW
Ir∈
Plane Waves(PWs)
PWs atomic
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Numerical solution of the radial Schrödinger equation
Assuming a spherically symmetric potential we can use the Ansatz:
This leads to the radial Schrödinger equation:
),()(),,( ϕϑϕϑψ mnmn YrRr lll =
[ ]PrgP
rPrgPP
r
rPrg
rPr
drd
r
drdPP
rrPrRSubstitute
rg
rRErVrdr
dRrdrd
r nn
)(
0)(rP1
0)(rP1
)()(:
)(
0)()()1()(1
2
22
2
22
2
=′′
=+′−′+′′−
=+⎥⎦⎤
⎢⎣⎡ −′
−
=′=
=⎥⎦⎤
⎢⎣⎡ −+
++− l
l ll
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numerical calculation of P’’
assume an equidistant radial mesh (h=rn+1-rn; yn=y(rn))replace 2nd derivative by 2nd differences δ2:
Taylor-expansion of yn at rn:
h hrn rn+1rn-1
yn yn+1yn-11st diff. 2nd diff.
nnnn
nn
nn
yh
yyy
hyy
hyy
′′≈+−
⎪⎭
⎪⎬
⎫
−
−−+
−
+
211
1
12
36012
2!6!5!4!32
6422
112
63432
1
hyhyhyy
yyyy
hyhyhyhyhyhyyy
VIn
IVnn
nnnn
VIn
Vn
IVnnnnnn
++′′=
+−≡
+±+′′′±′′+′±=
−+
±
δ
δ
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Numerov method
By a clever Ansatz one can find even better agreement:Ansatz:
substitute this Ansatz into the previous result:
.....12
12
12
2
2
2
VIn
IVn
IVn
IVnnn
nnn
PhPy
PhPy
PhPy
−=
−′′=′′
′′−=
....240
...12.360
14412
12
36012
622
6
64
422
6422
hPhPy
hP
hPhP
hPhPy
hyhyhyy
VInn
VIn
VIn
IVn
IVnn
VIn
IVnn
−′′=
−+
−+
−′′=
++′′=
δ
δ
δ
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Recursion formula:
The Numerov solution yields a recursion formula for P:
P(r) = R(r) . r and g(r)=ℓ(ℓ+1)/r2 + V(r) – E
solve P for given ℓ, V and E
the first two points from P(0)=0 and P~rℓ
(today even faster and more accurate solvers are available)
12
1212
1 12)12()512(2
+
−−
+−
−−+=
n
nnnn
n gh
ghPghPP
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Slater‘s APW (1937)
Atomic partial waves
Energy dependent basis functionslead to a
Non-linear eigenvalue problem
∑ ′′m
mKm rYrua
llll )ˆ(),( ε
Numerical search for those energies, for which the det|H-ES| vanishes. Computationally very demanding.
“Exact” solution for given MT potential!
H HamiltonianS overlap matrix
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Linearization of energy dependence
LAPW suggested by
)ˆ()],()(),()([ rYrEukBrEukA mnm
mnmk n llll
llll&∑ +=Φ
Atomic sphere
PW
O.K.Andersen,Phys.Rev. B 12, 3060 (1975)
expand ul at fixed energy El and add
Almk, Blm
k: join PWs in value and slope
General eigenvalue problem (diagonalization)
additional constraint requires more PWs than APW
LAPW
ε∂∂= /ll uu&
APW
bonding
antibonding
center
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shape approximations to “real” potentials
Atomic sphere approximation (ASA)overlapping spheres “fill” all volumepotential spherically symmetric
“muffin-tin” approximation (MTA)non-overlapping spheres with sphericallysymmetric potential +interstitial region with V=const.
“full”-potentialno shape approximations to V
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Full-potential in LAPW (A.Freeman et al)
The potential (and charge density) can be of general form (no shape approximation)SrTiO3
Fullpotential
Muffin tinapproximation
Inside each atomic sphere alocal coordinate system is used (defining LM)
∑LM
LMLM rYrV )ˆ()( αRr <
∑K
rKiK eV
rr .Ir∈
TiO2 rutileTi
O
=)(rV {
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Core, semi-core and valence states
Valences states High in energyDelocalized wavefunctions
Semi-core statesMedium energyPrincipal QN one less than valence (e.g. in Ti 3p and 4p)not completely confined inside sphere
Core statesLow in energyReside inside sphere
For example: Ti
-356.6
-31.7 Ry-38.3 1 Ry =13.605 eV
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Problems of the LAPW method:
EFG Calculation for Rutile TiO2 as a function of the Ti-p linearization energy Ep
P. Blaha, D.J. Singh, P.I. Sorantin and K. Schwarz, Phys. Rev. B 46, 1321 (1992).
exp. EFG
„ghostband“
Electronic Structure
E
Ti- 3p
O 2pHybridized w.Ti 4p, Ti 3d
Ti 3d / O 2pEF
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Semi-core problems in LAPW
Problems with semi-core states
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Local orbitals (LO)
LOsare confined to an atomic spherehave zero value and slope at RCan treat two principal QN n for each azimuthal QN l( e.g. 3p and 4p) Corresponding states are strictly orthogonal
(e.g.semi-core and valence)
Tail of semi-core states can be represented by plane wavesOnly slightly increases the basis set(matrix size)
D.J.Singh,Phys.Rev. B 43 6388 (1991)
Ti atomic sphere
)ˆ(][ 211 rYuCuBuA mE
mE
mE
mLO lllllll& ++=Φ
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The LAPW + LO method
ϕ(r) = {Ω-1/2 Σ cK ei(K+k)⋅r
K
Σ (Almul(r)+Blmůl(r)) Ylm(r) +lm
Σ clm(A’lmul(r)+B’lmůl(r)+u(2)l(r)) Ylm(r)
lm
The LAPW+LO basis is:
The variational coefficients are: (1) cK and (2) clmSubsidiary (non-variational) coefficients are Alm Blm A’lm & B’lm
• Alm and Blm are determined by matching the value and derivative on the sphere boundary to the plane waves as usual.
• A’lm and B’lm are determined by forcing the value and derivative of the LOon the sphere boundary to zero. The part (A’lmul(r)+B’lmůl(r)+u(2)
l(r)) Ylm(r) is formally a local orbital.
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Key Points:1.The local orbitals should only be
used for those atoms and angular momenta, for which they are needed.
2.The local orbitals are just another way to handle the augmentation. They look very different from atomic functions.
3.We are trading a large number of extra plane wave coefficients for some clm.
Shape of H and S
<K|K>K
LO
The LAPW + LO method
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The LAPW+LO Method
RKmax
LaRMT = 3.3 a0
D. Singh, Phys. Rev. B 43, 6388 (1991).
Cubic APW
QAPW
LAPW+LO converges like LAPW. The LO add a few basis functions (i.e. 3 per atom for p states). Can also use LO to relax linearization errors, e.g. for a narrow d or f band.
Suggested settings:
Two “energy” parameters, one for u and ů and the other for u(2). Choose one at the semi-core position and the other at the valence.
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An alternative combination of schemes
)ˆ(),()( rYrEukA mm
nmkn ll
lll∑=Φ
E.Sjöstedt, L.Nordström, D.J.Singh,An alternative way of linearizing the augmented plane wave method,Solid State Commun. 114, 15 (2000)
• Use APW, but at fixed El (superior PW convergence)• Linearize with additional local orbitals (lo)(add a few extra basis functions)
)ˆ(][ 11 rYuBuA mE
mE
mlo lllll&+=Φ
optimal solution: mixed basis• use APW+lo for states, which are difficult to converge:
(f or d- states, atoms with small spheres)• use LAPW+LO for all other atoms and angular momenta
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Convergence of the APW+lo Method
Ce
E. Sjostedt, L. Nordstrom and D.J. Singh, Solid State Commun. 114, 15 (2000).
x 100
(determines size of matrix)
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Improved convergence of APW+lo
e.g. force (Fy) on oxygen in SES
vs. # plane waves:in LAPW changes sign and converges slowlyin APW+lo better convergence to same value as in LAPW
SES (sodium electro solodalite)
K.Schwarz, P.Blaha, G.K.H.Madsen,Comp.Phys.Commun.147, 71-76 (2002)
Representative Convergence:
SES
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Summary: Linearization LAPW vs. APW
Atomic partial wavesLAPW
APW+lo
Plane Waves (PWs)
match at sphere boundaryLAPWvalue and slopeAPWvalue
)ˆ()],()(),()([ rYrEukBrEukA mnm
mnmnk llll
llll &∑ +=Φ
rnKkierrr
).( +
)ˆ(),()( rYrEukA mm
nmnk ll
lll∑=Φ
)( nm kAl
)(),( nmnm kBkA ll
Atomic sphere
PW
plus another type of local orbital (lo)
LAPW
APW
Fe
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Method implemented in WIEN2k
E.Sjöststedt, L.Nordström, D.J.Singh, SSC 114, 15 (2000)
• Use APW, but at fixed El (superior PW convergence)• Linearize with additional lo (add a few basis functions)
optimal solution: mixed basis• use APW+lo for states which are difficult to converge: (f- or d- states, atoms with small spheres)
• use LAPW+LO for all other atoms and angular momenta
K.Schwarz, P.Blaha, G.K.H.Madsen,Comp.Phys.Commun.147, 71-76 (2002)
A summary is given in
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Structure: a,b,c,α,β,γ, Rα , ...
Ei+1-Ei < ε
Etot, force
Minimize E, force→0
properties
yes
V(ρ) = VC+Vxc Poisson, DFT
DFT Kohn-Sham
Structure optimization
iteration i
no
SCF
k ∈ IBZ (irred.Brillouin zone)
kkk EV ψψρ =+−∇ )]([ 2Kohn Sham
∑ Φ=nk
nknkk Cψ
Variational method 0=><nkC
Eδδ
Generalized eigenvalue problem
ESCHC =
∑≤
=FEkE
kk ψψρ *
k
unit cell atomic positionsk-mesh in reciprocal space
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The Brillouin zone (BZ)
Irreducible BZ (IBZ)The irreducible wedge Region, from which the whole BZ can be obtained by applying all symmetry operations
Bilbao Crystallographic Server:
www.cryst.ehu.es/cryst/The IBZ of all space groups can be obtained from this serverusing the option KVEC and specifying the space group (e.g. No.225 for the fccstructure leading to bcc in reciprocal space, No.229 )
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Self-consistent field (SCF) calculations
In order to solve HΨ=EΨ we need to know the potential V(r)for V(r) we need the electron density ρ(r) the density ρ(r) can be obtained from Ψ(r)*Ψ(r)?? Ψ(r) is unknown before HΨ=EΨ is solved ??
SCF cycles
Start with ρin(r)
Calculate Veff (r) =f[ρ(r)]
)()()}(21{Solve 2 rrr iiieffV Φ=Φ+∇− ε∑
≤Φ=
Fi Ei
ερ 2|)(|)(Compute rr
Do the mixing of ρ(r)
SCF cycles
Start with ρin(r)
Calculate Veff (r) =f[ρ(r)]
)()()}(21{Solve 2 rrr iiieffV Φ=Φ+∇− ε∑
≤Φ=
Fi Ei
ερ 2|)(|)(Compute rr
Do the mixing of ρ(r)
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Flow Chart of WIEN2k (SCF)
converged?
Input ρn-1(r)
lapw0: calculates V(r)
lapw1: sets up H and S and solves the generalized eigenvalue problem
lapw2: computes the valence charge density
no yesdone!
lcore
mixer
WIEN2k: P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz
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Effects of SCF
Band structure of fcc Cu
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The first publication of the WIEN code
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Europa Austria Vienna WIEN
In the Heart of EUROPE
AustriaVienna
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WIEN2k software package
An Augmented Plane Wave Plus Local Orbital
Program for Calculating Crystal Properties
Peter BlahaKarlheinz Schwarz
Georg MadsenDieter Kvasnicka
Joachim Luitz
November 2001Vienna, AUSTRIA
Vienna University of Technology
http://www.wien2k.at
WIEN2k: ~950 groups worldwide
Based on DFT-LDA (GGA)Accuracy determined by oneparameter: number of PW
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The WIEN2k authors
G.MadsenP.Blaha
D.KvasnickaK.Schwarz
J.Luitz
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Main developers of WIEN2k
Authors of WIEN2kP. Blaha, K. Schwarz, D. Kvasnicka, G. Madsen and J. LuitzOther contributions to WIEN2k
C. Ambrosch-Draxl (Univ. Leoben, Austria), opticsU. Birkenheuer (Dresden), wave function plotting R. Dohmen und J. Pichlmeier (RZG, Garching), parallelization C. Först (Vienna), afminput R. Laskowski (Vienna), non-collinear magnetismP. Novák and J. Kunes (Prague), LDA+U, SO C. Persson (Uppsala), irreducible representations V. Petricek (Prague) 230 space groups M. Scheffler (Fritz Haber Inst., Berlin), forces, optimization D.J.Singh (NRL, Washington D.C.), local orbitals (LO), APW+lo E. Sjöstedt and L Nordström (Uppsala, Sweden), APW+lo J. Sofo and J.Fuhr (Penn State, USA), Bader analysis B. Sonalkar (Vienna), non-linear optics B. Yanchitsky and A. Timoshevskii (Kiev), space group
and many others ….
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International users
More than 950 user groups worldwide 35 industries (Canon, Eastman, Exxon, Fuji, Hitachi, IBM, Idemitsu Petrochem., Kansai, Komatsu, A.D.Little, Mitsubishi, Mitsui Mining, Motorola, NEC, Nippon Steel, Norsk Hydro, Osram, Panasonic, Samsung, Siemens, Sony, Sumitomo,TDK,Toyota).Europe: A, B, CH, CZ, D, DK, ES, F, FIN, GR, H, I, IL, IRE, N, NL, PL, RO, S, SK, SL, SI, UK (ETH Zürich, MPI Stuttgart, FHI Berlin, DESY, TH Aachen, ESRF, Prague, IJS Ljubjlana, Paris, Chalmers, Cambridge, Oxford) America: ARG, BZ, CDN, MX, USA (MIT, NIST, Berkeley, Princeton, Harvard, Argonne NL, Los Alamos NL, Oak Ridge NL, Penn State, Georgia Tech, Lehigh, John Hopkins, Chicago, Stony Brook, SUNY, UC St.Barbara, UCLA) far east: AUS, China, India, JPN, Korea, Pakistan, Singapore,Taiwan (Beijing, Tokyo, Osaka, Kyoto, Sendai, Tsukuba, Hong Kong)
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WIEN code as benchmark
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Vienna city of musicand the WIEN2k code
Thank you for your attention