NCHC CASTEP

CASTEP / Materials Studio

20048

Materials Studio CASTEP ICSD 3D CASTEP I I (group ) k - II II CASTEP CASTEP EELSNLONMR/EPR

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NCHC CASTEP

Materials Studio CASTEP Materials Sautioproject

projectNaCl

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NCHC CASTEP

Explorer jobproject

property3DVeiwExplorerjobExploroerproject exploroerproperty explorer

job explorerjob project explorerproject3D

job property explorerMSCerius23D

1CASTEPfile==>importstructure

new document3d atomistic document3d

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NCHC CASTEP

2: BuildcrystalBuild Crystal icsdNaCl space group-255 225fm-3m

attice parametera,b,c NaCla5.64

option lattice optionorientation standard BuildApply

3 model+

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NCHC CASTEP

NaabcicsdaddNaCl0.5,0.5,0.5

3d modelproperty explorefilter3D latticeatomsymmetry system

symmetry systemcell formula

Na 4 Cl41:1

filter3d lattice

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NCHC CASTEP

3D 3ddisplay style3d

atom display stylestickball & sticklattice

LABEL 3dLabel

(element symbol)remove

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NCHC CASTEP

premitive unit cellbuildsymmetrypremitive cellpremitive

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CASTEP castepcastep

setuptaskEnergyqualitymedium

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NCHC CASTEP

electronicmoreelectronic optionbasiskpointscfpotentials scffixoccupencyfix occupency

property setup tasks energy property z z density of state z phonon dispersion phonon density of state pc optical property projected density of state

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job controlgateway locationmy computer job descriptionautomaticNaClrunmoreretain server fileserver

run2.23.0 job descriptionjobidservercastepjobactionjobstopunixkillwindows

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materials studiomaterials studiolicensejobmedium330:18888

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holonG15EArunningcastep applicationoptics

job

explorerstatusrunningsuccessfuljob gateway server _optics.castep

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NCHC CASTEP

castepiconanalysisanalysisresult files

.castep3d.xsdextended structure dataresult fileNaCl.castepfile availableNaCl.castepresult fileselectron densityimportoutput.castep.castep3d3d

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.xsd .xsdimportanalysiselectron densityview iso surface on importiso surface

iso surface3ddisplay style display styleiso surfacevisiblenot visible

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field field3D5mediumhighvolumevolume3ddisplay option3dfast rander on move3d

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band structure

field band structurebandstruct.castepshowshowpartial density of state

spdcerius2

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optical property

CASTEP analysis optical property polylize and polirypolycrystalsmearingscissorsshift reflectivityabsorption reflectivityev cm-1nm more calculateoptical properties.xgdextended graph datasummaryepsilongraph data

analysiscalculatehelpviewcalculateviewview reflectivity

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materials studiofileexportmaterials studiochart fileBMP

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html view\toolbar\html formating html

html documenthtml

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bitmapmaterialsstudiojpeggifsave

property explorerwindow . NaCl_notes jobremovearchive file --> exit noyes

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NCHC CASTEP

unix_client-serve

--> --> --> telnetServer(msi)

Materials StudioServerroot mount /mnt/cdrom df -k cdrom

cd /mnt/cdrom/UNIX ls ./Install

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CASTEP ServerStructures Server2,13

License y (yes)

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NCHC CASTEP

License 5 demo license ()

license manager n (no)

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NCHC CASTEP

Gateway Servery (yes)

Gateway Server Gateway Server18890 port18888 port

Gateway Server Server IP :18890 http://192.168.0.1:18890

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Gateway client Gateway

Server Management Server Gateways --> Server Gateway

Server IP port18888

Run Diagnostics SUCCESS

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NCHC CASTEP

client CASTEP Server

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NCHC CASTEP

---- (fcc) 1. cell

2.Lattice vector

3.cell constent

unit cell 1/8 1/2 unit cell

4.atomic position

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NCHC CASTEP

(ICSD) , http://www.nchc.gov.tw () () ICSD, , login or use th demo (), Help : Cs, Ge, Cl , Elements Cs Ge Cl, , Ele.Count3 (2........) "Go",Cerius2model

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3d CH3OH CO Sketch Atom3DAdiust HydrogenClean 3DAdiust Hydrogen

Clean

CH3OH

Fragment Browser

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NaClmodel3D

project explorer NaCl

Build --> Crystals --> Build Crystal...

Lattice Parametersa: b: c5.64Apply--> Build

Add Atoms

Options Coordinate systemFractional

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NCHC CASTEP

AtomsElementNaa: b: c: 0,Add, a: b: c: 0 0 0 0 0.5 0.5 0.5 0 0.5 0.5 0.5 0

3D

Cl a: b: c: 0 0 0.5 0 0.5 0 0.5 0 0 0.5 0.5 0.5

NaCl

Properties explorer Filter Symmetry System

Build --> Symmetry --> Find Symmetry...

Find Symmetry NaCl FM-3M

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NCHC CASTEP

Si file=>import

structure

semiconductors,Si

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NCHC CASTEP

Build --> Surfaces --> Cleave Surface...

Cleave plane111Depth3.0Cleave

Build -->Crystals-->Build Vacuum Slab12Build

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NCHC CASTEP

Build-->Symmetry-->SuperCell

3x3 1

Si

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NCHC CASTEP

3D 3D Si Import Si

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NCHC CASTEP

cell primitive cell

CASTEP 3D model Label..........

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NCHC CASTEP

Ctrl Label

Display Style 3D model Display Style

AtomBall and stickBall radiusStick radius

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NCHC CASTEP

Ball and stick

NaClCPKCPK scaleLine width

SiO2_quartzPolyhedron

Bond type Lattice Display RangeCerius2 supercell primitive cell Min-0.5Max1.5()Lattice(None) LitticeLittice

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NCHC CASTEP

Isosurface

CASTEP Analysis

display style-->isosurface-->display style

Solid Dot

Littice rangeprimitive cellVolumetic Selection

ViewToolbarsVolume Visualization

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NCHC CASTEP

Isosurface3D_model IsosurfaceDeleteVolumetic Selectiontotal electron densityIsosurface

AnalysisPotentialsView isosurface on importImport View isosurface on import

Volumetic Selection Poetntial

Display Style FieldShow Box(Dots)VolumeVolume(Transparency)Littice rangerange Color Maps

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NCHC CASTEP

(Legend---Spectrum)BandBand

LegendLegend

Display StyleIsosurfaceisosurfacepotentialisosurface

IsosurfaceMapped field

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NCHC CASTEP

Sice

potentialVolumetic SelectionDelete

IsosurfaceCreat SliceBest FitBest Fit

Shift Shift +

Display Style Slice Slice .

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NCHC CASTEP

CASTEP

h/2m

H (r) = E (r) [-2 + V] (r) = E (r)

-12 - 22 + V(r1, r2)(r1, r2) = E (r1, r2)

V(r1, r2) r1, r2

Density Functional TheoryDFT E[(r1, r2, r3, ..., rN)],

HohenbergKohnHohenberg-Kohn

EG.S.[(r1, r2, r3, ..., rN)]EG.S.[(r)]

(r)

EG.S.[(r)]EG.S.[G.S.(r)] EG.S.[(r)] (r)EG.S.[(r)]

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NCHC CASTEP

H-KEG.S.[(r)]EG.S.[(r)]EG.S.[(r)] =TG.S.[(r)] + UG.S.[(r)] (r)UG.S.[(r)]TG.S.[ (r)]T[]kF = (2/3) (1/3)kF2(r) Kohn-Sham I Kohn-Sham

E[] = Tm[] + Eee[] + Eext[] Tm[] (r1,r2,...) | 1/2 i i2 | (r1,r2,...) Eee[]

(r1,r2,...) | ij 1/|ri-rj| | (r1,r2,...) Eext[]

Vext(r)(r) d3r Vext(r)

Kohn Sham Tm[] Eee[] Ts[] EH[] Tm[] Eee[] Exc[]

E[] = Ts[] + Exc[] + EH[] + Eext[] Exc[]Ts[]

Ts[] = 1/2 ii*(r) 2 i(r) d3r (r) = i |i(r)|2

N = (r) dr = ii*(r) i(r) d3r i(r) (r1, r2, r3, ..., rN)i(r)Kohn-Sham H-KK-S

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NCHC CASTEP

II EH[]

EH[] = (r') (r) / |r' - r| d3r' d3r =VH(r) (r) d3r VH(r) = (r') / |r' - r| d3r' Hatree energy

Eext[] = Vext(r) (r) d3r xc[(r)]exchange-correlation energy per particle

Exc[] xc[(r)] (r) d3r xc[(r)] Kohn-Sham

xc[ (r) ] xcLDA( (r) )

(r) xc r0(r)0xcLDAxcLocal Density ApproximationLDA xc[ (r) ] xcLDA((r)) E[(r)] E[]Ts[] EH[]Eext[]Exc[] Exc[]Vext(r)(r) III Kohn-Sham

(r){i(r), i=1,2,...,N}E[(r)](r)E[(r)] xf(x)f'(x)x

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NCHC CASTEP

E[(r)]i*(r)i(r)a(r) + b(r)ii*(r)i(r)

Ts[] / i*(r) = 1/2 2 i(r) EH[] / i*(r) = VH(r) i(r) Eext[] / i*(r) = Vext(r) i(r) Exc[] / i*(r) = { Exc[] / } { / i*(r)} Vxc(r) i(r)

constraintLagrange Multiplier

N = (r) dr = ii*(r) i(r) d3r Lagrange Multiplier

N / i*(r) = i(r) = - Ei

[H - Ei] i = [1/22 + VH + Vext + Vxc - Ei] i = [1/2 2 + (r') / |r' - r| d3r' + Vext + Vxc - Ei] i : = 0

Eiii i

[H]i = Ei i [H] i i

(1) (1) i (2) (2)(n) = (n+1)Self Consistant Feild : SCF[H]Iterative Minimisation

Kohn-Sham

Kohn-ShamKohn-ShamHamiltonian E[] / i*(r) Hii

Ei

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NCHC CASTEP

LagrangeE

i Steepest Decent {i}

NNNumerical Recipes Preconditioning HKohn-ShamiHi i H

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NCHC CASTEP

510134 Pseudopotential + Z/rAll-electronvrcrcrcpseudopseudo(ps)Vpseudo (Vps) v=ps for r > rcV=Z/r for r > rc

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NCHC CASTEP

V(r)V(r,,) = V(r)Rl(r)Ylm(,)l(r) = rR(r)El

Ell(r)rcl(r)l,ps(r)Vl,ps(r)Ell,ps(r)Vl,ps(r)

Vl,ps(r)l,ps(r)

Bloch

H = [T + V] = E R

V(r+R) = V(r) Bloch

(r) = u(r) ei kr k

k(r) = uk(r) ei kr uk(r) uk(r+R) = uk(r) R

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NCHC CASTEP

Super-cell super cell super-cell R

super-cell super-cellsuper-cellk(r) = uk(r) eikr uk(r) uk(r)

uk(r) = Gck,GeiGr eiGr

fi = - dE(R1, R2 , ...) / dRi

L3L3L+1EHellman-Feynman

fi = - < | dH(R1, R2, ...) / dRi | >

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NCHC CASTEP

Evaluation of the Gradient Operator Kohn-Sham

Hamiltonian

[H] = [T] + [V] Hamiltonian

[HG] = Tii + [VG] [Hr] = [Tr] + Vr

FFT G-space r-spaceFFTNN + NNN2

FFTCarParrinello[PRL55, 2471 (1985)]Kohn 1998 Kohn Zn Kr Project orbital 3D Atomistic

Document

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NCHC CASTEP

a b c Lattice Options Fractional

Display styleLabelCASTEP

TaskEnergy ~ CASTEP Energy~.xsd CASTEPAnalysis

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NCHC CASTEP

Orbitals N.Import

Volumetic Selection

Import 3D

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NCHC CASTEP

Kr

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NCHC CASTEP

H2OH2CO Projectstructure

3D model

H2O

Adjuest Hydrogen

Build Crystal

H2O Crtl + H2O Crystal

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NCHC CASTEP

Materials Studio

CrystalH2ORebuild Crystal

Modify ----> Constrains

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NCHC CASTEP

:CASTEPGeometry OptimizationMore

Optimize cell CASTEP k-point Gamma

RUN

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NCHC CASTEP

CO

3D model

COElection density

potential

Display StyleIsosurfaceMapped field CASTEP SCF local potential

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NCHC CASTEP

Election densityCOpotantialCO

OrbitalsCO3 ()()

Volumetric SelectionIsosurface (bonding orbital) (bonding orbital)

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NCHC CASTEP

(anti-bonding orbital)

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NCHC CASTEP

H2 H2 Orbitals

Isosurface bonding

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NCHC CASTEP

anti-bonding

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NCHC CASTEP

C2H4 3d project explorer

model C2H4

Esc

3dSketch Atom3d

3d----

properties explorerFilterBondBondType

Adjust Hydrogen C2H4 (

Shift + Alt)

C2H2C2H6model

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NCHC CASTEP

Build Crystal

CASTEPpopulation analysispropertyCalculate bond populations

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NCHC CASTEP

.castepbond order

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NCHC CASTEP

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NCHC CASTEP

Si Import Si Geometry Optimization

Elastic Constants

Elastic Constants

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NCHC CASTEP

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NCHC CASTEP

SiSi (1 0 0)SiImportSi

Build -----> Surfaces ------> Cleave Surface

3D model Si ( 1 0 0 ) Cleave plane Top Depth

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NCHC CASTEP

Build -----> Crystals -----> Build Vacuum -----> Slab

Vacuum thickness

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NCHC CASTEP

Si SuperCell

Si SuperCell

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NCHC CASTEP

Si

Geometry Optimization

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NCHC CASTEP

Si

Geometry Optimization Si

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NCHC CASTEP

Super-cell CASTEP . () (super cell) super cell super-cell R

super-cell super-cell

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NCHC CASTEP

k-

k- Kohn-Shamk-spaceG-space

(1) (3.11)peakqqR = 2l R Bravais l R

2

liq Ratom

l

I I e= KKi (3.11) qKeiKR = 1K

reciprocal lattice(qK)(3.16)K(3.19)

1

0 '

2 ( 2 '/N

ilaq

l le N q l

L)a

= = =

(3.16)

exp[ ] 12

K RK R l

==K KiK Ki (3.18)

(3.19) (2) (Bragg planes)

(3.18)KKlattice[] (3) Kprimitive vectorb1b2

b3latticeprimitive vectora1a2a3aibj= 2ijeiKR=1ideab1a2a3b1a2=0b1a3=0b1a1=2()b1=2(a2a3)/[a1(a2a3)] (3.24 abc)

K=i=13mibi (3.24d)

(4) scfcc bcc (3.24) sc scfcc bcc bcc

fcc?primitive vector

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NCHC CASTEP

(3.24 abc)

KKWinger-Seitz cell

Fig 8.2centered-rectangular (8.25) n n-1K

n BZn-1K n=1 n-1= 0kKk

kWinger-Sitze CellBZBravaisBravaisWinger-Sitze CellWinger-Sitze Cellcellcellcell WS cell cell k

Brirouine Zone BZk r

k-vectorReciprocal lattice vectork h2/(2m) [-2 2ik + k2 + V(r)] uk(r) = kuk(r) kG-vectork2 = k1 + Gk1bandk2kuk(r) eikr

uk(r) kkNkNN1023kkk point samplingk

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NCHC CASTEP

V(r) k

Monkhorst-Pack k-point kk-mesh k

kkk

SymmetryFind SymmetryCerius2480.1Angs.NLO0.1Ang.48k k k

kWinger-Sitze CellBZBravaisBravaisWinger-Sitze CellWinger-Sitze CellcellcellcellWS cellcellk-k-n BZBZKn BZ Harrison Constrction and Fermi Surfaces

(http://phycomp.technion.ac.il/~nika/fermi_surfaces.html)

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NCHC CASTEP

k E(k) = EF k k

k k + k+ k -kIntrinsic emiconductor

kkkbandspin-upspin-downup spindownspin up down Ashcroft & Mermin kP Marder Marder

http://phycomp.technion.ac.il/%7Enika/fermi_surfaces.html

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NCHC CASTEP

Smearing

CASTEP.rundatDELMAX 0.4DELMIN 0.2 band k-point band k-point sampling fermi surface charge density

k-point fermi surface

k1E(k1) < EfCASTEPbandEf

bandstate k-point samplingfermi surfacecharge density

k-pointCASTEPband

3k-pointCASTEPk1k2statee-k3stateE(k3) > Ef band 2/3zone k-point band

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NCHC CASTEP

E(k)EkEk k energy density of states

Total Density of States TDOS TDOSTDOS

E(k)TDOSn(E)TDOSE(k)n(E)Van Hove Siguralityn(E)kE(k)TDOSE(k)kE(k)n(E)E(k)k

TDOS

PDOS

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NCHC CASTEP

() PDOS

PDOSLDOSTDOSknw0w1kwTDOSPDOSLDOSw

w

= C11+ C22+ ... LCAO = * d3x

2

2ii A

iall i

Cw

C

=

3

3x A

x all sp

d xw

d x

=

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NCHC CASTEP

E k

Bloch uk(r)eik.ruk(r) Bloch Ch.7kkkkCh.7

k kkNktravaling waveei(kr-t)Bloch Theorem k (r) = uk(r)eikr

k(r,t) = uk(r) ei(kr-t)

k HamiltonianBloch Theorem

k (r) = uk(r)eikruk(r) k(r) En(k)k(r)uk(r)

[ (h2/2m)(- i+ k)2 + U(r) ] uk(r) = Ekuk(r) [ (- h2/2m) ( 2 + 2ik - k2 ) + U(r) ] uk(r) = Ekuk(r)

[ ]uk(r)Hamiltoniann

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NCHC CASTEP

n En,kun,k(r)nEnergy Band Index

nkEn(k)kEE(k)kPk 0E(k+k) ~ E(k)E(k)HamiltonianHermition Operator

k En(k) kEBand StructurekkEn(k)

kE(k)kEn(k) = En(-k)Time-reversal Symmetry + k- kEn(k) =En(-k)

kE(k) =EF kk

kk 83 / 111

NCHC CASTEP

+ k+k- k Intrinsic Semiconductor

kkk

bandspin-upspin-downup spindown spinupdown Ashcroft & Mermin kP Marder Marder

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NCHC CASTEP

Project

Porject

NCHC ProjectNCHC

New Folder

Project Explorer View --> Explorers

File ==> Import

structure GaAs semiconductors

build symmetry premitive cell premitive

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NCHC CASTEP

premitive cell Calculation

setupTaskEnergyQuality Medium

Density of States Calculate PDOSRun

properties

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NCHC CASTEP

jobAnalysis

AnalysisBand structureDOSshow DOSPartialview

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NCHC CASTEP

Al File ==> ImportstructureAlmetals/pure-metals ( Sisemiconductors) ( SiO2metal-oxides) buildsymmetry premitive cell premitive

premitive cell Calculation

setupTaskEnergyQuality Medium

Density of States Calculate PDOSRun

properties

Fix occupency

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NCHC CASTEP

Electronicmoreelectronic option SCFFix occupency

SiO2 Fix jobAnalysis

Analysis Band structureDOSshow DOS view

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NCHC CASTEP

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NCHC CASTEP

z File ==> Importstructuremetals/pure-metalsNi z buildsymmetrypremitive cellpremitive z premitive cell Calculation

Nisetupspin polarizedInitial spin 1

Properties Run

jobNi.castepIntegrated Spin Density = 0.62287B ( 0.6B )

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NCHC CASTEP

z File ==> Importstructuresemiconductors Si z buildsymmetrypremitive cellpremitive z premitive cellCalculation z SetupPropertiesOptical properties z Run

jobAnalysisOptical propertiesFunction AbsorptionDielectric Function Dielectric FunctionCalculationPolycrystallineSmearing 0.2 eV Scissors0.5 eVCaculate SmearingScissors View View

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NCHC CASTEP

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NCHC CASTEP

Si z file => importstructure Model z buildsymmetrypremitive cell premitive

premitive cellproperty explorersymmetry system z Calculation castep z Task EnergyQualityCoarse z ElectronicPseudopotentialNorm-conserving (

Ultra soft potential ) MoreElectronic Options

PropertiesPhonon dispersionMoreq-vector path

Electronic Optionsfix occupency(fix ccupency)

(q) q Job controlGatway location Run

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NCHC CASTEP

Job Job Completed Si_PhoDisp.castep

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NCHC CASTEP

( Si_PhoDisp.castep )Analyis

Phonon dispersion( Si_PhoDisp.castep Results file) View

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NCHC CASTEP

q q q

q q

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NCHC CASTEP

CASTEP

() CASTEP()""3

CASTEP (Virtural Crystal ApproximationVCA) 0.3A0.7B Vps (poseudopotential) Vps

MSUSPNCPUSPNCP (norm-conserving potential)NPC (poseudopotential .recpot)NCP

1.CASTEPUSPNCP 2. 3. (*.pspnorm-conservingTM potential

) Vps information

CASTEP/Materials StudioVpsE-cut()coasemediumfineCASTEP()VpsVps (C:\Program Files\Accelrys\MS Modeling 98 / 111

NCHC CASTEP

3.0\Data\Resources\Quantum\Castep\Potentials) coarseE-cut1.0 eV

medium0.3 eVfine0.1eVprecisefineE-cut10%

Vps Vps(1) (O_00.recpot

O_01.recpot) (2)(13Ga_00.recpotGaNGaAs3Ga_01)

user norm-conserving potentialInNIn_00.recpotVps In_01.recpot InN

(accuracy test)

().

""""

Materials StudioCASTEP

( quality)k- ()

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NCHC CASTEP

(BS_MAX_ITER)

CASTEP

CASTEP1990 1992Accelrys CASTEP

http://www.accelrys.com/references/castep/ CASTEP

CASTEP

CASTEP(mediumfine)k-point( Monkhorst-Park n1 x n2 x n3 )pseudopotential

Task

Task ()CASTEPTask" (properties)" Qualty

Qualty (CPU time) coarse""Mediumfine k-point

K K

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NCHC CASTEP

K-point K.P(Marder) K.K

LDA GGA LDA

LDA abcabg Sum Rule

GGA LDA

GGA Generalised Gradient ApproximationLDA GGA

GGA LDA PW91 CASTEP

A good and detailed reference for Exc from S. J. Clark's Group in Darhum

http://cmt.dur.ac.uk/sjc/thesis_ppr/Thesis.html W. Koch and M. C. Holtausen A Chemist's Guide to Density Functional Theory Wiley-VCH Parr and Yang Density Fuctional Thoery of Atoms and Moleculs Oxford University Press

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NCHC CASTEP

initial spin spin-polarise spin

()(d**64)spin.initial spin()K-pointMoakhorst-Parkq1q2q3q1q2q3(kkGG/ 2 |G|

q1q2q3Electronic Optionsk-point separation() () Vacuum ()

k-pointGammaGammak-point(0,0,0)7812

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NCHC CASTEP

1. H2 0.74 2. H2

Properties Distance Distance 0.8

6. Ensemble4H2() NVE ()

3. H2 0.8

7. Number of steps20() 8. Job ControlRun

4. CASTEP Tools->Calculation 5. SetupTaskDynamicsQualityCoarse FunctionalLDA "More..." Dynamics

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NCHC CASTEP

8. Animation View->Toolbars->Animation

9.

10. Job Project Job_Name Trajectory.xtd

12. Animation Play

13. Animation Animation ModeOptions

11.

14. Playback speedSlow

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NCHC CASTEP

1. H2Pd( HelpTransition state searching using LST/QST tools) reactants

2. (HelpTransition state searching using LST/QST tools)products

3. Tools->Reaction Preview"Reaction Preview"

5. "Find Equivalent Atoms"

4. "Reactant"reactants"Product"products "Match... "

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NCHC CASTEP

"AutoFind" ()2xHreactants7:Hproducts7:H7 "Set Match"

6. 7.Auto Find

8. Find Equivalent AtomsAuto Find () "Set Match" "Reset"

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9. Reaction Preview"Number of frames"Trajectory "Base preview on reactant""Base preview on product"Trajectory "Preview" "-" "Project" "-" "Number of frames" 10 "Preview"10. reachtants-products 11.

Build->bonds ()12. "Bond Calculation" Monitor bonding

13. CASTEP Tools->Calculation 14. Task "TS Searching"Quality Medium "More..."

15. "Search protocol" "Complete LST/QST""Quality" "Medium" ( Help Transition state searching using LST/QST tools )

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16. Electronic "k-poiny set" Gamma

17. Job Control Run

18. TS.castepEnergy of reaction -0.97eVBarrier from reactant 0.07 eVBarrier from product 1.04 eV

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1. Project

2. Si

3.SiPrimitive CellBuild->Symmetry->Primitive Cell 4.Si 5. CASTEP Tools->Calculation 6. Quality Coarse Functional LDA 7. Screened-Exchange Electronic Pseudopotentials "Norm-conserving" "More..." 8. Si "Fix occupancy (insulator only)" Screened-Exchange 9. Properties Band structure "More..." 10. Screened-Exchange"Use separate XC functional for band structure calculation" Functional"sX-LDA"OK

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11. Job Control BandStr.param"Files..."

12.Save Files

13. ProjectJob_Name_BandStr.param

14. Screened-ExchangeIteration3(180) Job_Name_BandStr.paramBS_MAX_ITER : 180

15. ProjectJob_Name.param

16. CASTEP Job FilesRun Files

17.

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=> FFT => super cell k G r R "" Deybe k "CASTEP""" identical k-point MD H2 NVENPTNPH Vps O2H2LDA/GGA cohensive energy Si ICSD CSD Si PDOS NMR sX-LDA http://boson2.phys.tku.edu.tw/web_NCHC/to_do_list.htm (3 of 3)2005-4-19 13:05:38

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Materials Studio CASTEP Explorer 3DLABEL CASTEP .xsd field band structureoptical propertyCASTEP analysisoptical propertyhtml unix_client-serve Gateway Server Gateway

1.2.Lattice vector3.cell constent4.atomic position (ICSD)

3D Lattice IsosurfaceSice

CASTEP Density Functional TheoryDFTKohn-Sham I Kohn-Sham IIIII Kohn-Sham Preconditioning

Pseudopotential

Bloch Super-cell Evaluation of the Gradient Operator

H2OH2CO CO H2 C2H4 Si

Super-cell

k

Smearing

w Ek

Si

CASTEP Vps (poseudopotential) VpsVps informationVps

(accuracy test)CASTEPTaskQualtyk-point

LDA GGALDA

GGA initial spinVacuum ()