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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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zzs
zzs
NCHC CASTEP
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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zzs
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NCHC CASTEP
job controlgateway locationmy computer job descriptionautomaticNaClrunmoreretain server fileserver
run2.23.0 job descriptionjobidservercastepjobactionjobstopunixkillwindows
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zzs
zzs
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NCHC CASTEP
materials studiomaterials studiolicensejobmedium330:18888
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zzs
NCHC CASTEP
holonG15EArunningcastep applicationoptics
job
explorerstatusrunningsuccessfuljob gateway server _optics.castep
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zzs
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NCHC CASTEP
castepiconanalysisanalysisresult files
.castep3d.xsdextended structure dataresult fileNaCl.castepfile availableNaCl.castepresult fileselectron densityimportoutput.castep.castep3d3d
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zzs
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.xsd .xsdimportanalysiselectron densityview iso surface on importiso surface
iso surface3ddisplay style display styleiso surfacevisiblenot visible
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zzs
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NCHC CASTEP
field field3D5mediumhighvolumevolume3ddisplay option3dfast rander on move3d
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zzs
NCHC CASTEP
band structure
field band structurebandstruct.castepshowshowpartial density of state
spdcerius2
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zzs
zzs
zzs
zzs
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NCHC CASTEP
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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zzs
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NCHC CASTEP
materials studiofileexportmaterials studiochart fileBMP
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zzs
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NCHC CASTEP
html view\toolbar\html formating html
html documenthtml
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zzs
zzs
NCHC CASTEP
bitmapmaterialsstudiojpeggifsave
property explorerwindow . NaCl_notes jobremovearchive file --> exit noyes
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zzs
zzs
zzs
zzs
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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zzs
zzs
zzs
zzs
zzs
zzs
zzs
zzs
zzs
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NCHC CASTEP
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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zzs
zzs
zzs
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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zzs
zzs
zzs
zzs
zzs
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NCHC CASTEP
Gateway client Gateway
Server Management Server Gateways --> Server Gateway
Server IP port18888
Run Diagnostics SUCCESS
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zzs
zzs
zzs
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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zzs
zzs
zzs
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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zzs
zzs
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NCHC CASTEP
3d CH3OH CO Sketch Atom3DAdiust HydrogenClean 3DAdiust Hydrogen
Clean
CH3OH
Fragment Browser
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zzs
zzs
zzs
zzs
zzs
NCHC CASTEP
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
67 / 111
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
79 / 111
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
=
81 / 111
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
103 / 111
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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"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 ()
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