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3QuickStart
WeassumethatWIEN2kisproperlyinstalledandconfiguredforyoursiteandthatyouranuserconfig_lapwtoadjustyourpathandenvironment.
(Foradetaileddescriptionoftheinstallationseechapter11.

Thischapterisintendedtoguidethenoviceuserinthehandlingoftheprogrampackage.WewillusetheexampleofTiCinthesodiumchloride
structuretoshowwhichstepsarenecessarytoinitializeacalculationandrunaselfconsistentfieldcycle.Wealsodemonstratehowtocalculate
variousphysicalpropertiesfromtheseSCFdata.Alongthewaywewillgiveallimportantinformationinaveryabridgedform,sothatthenovice
userisnotfloodedwithinformation,andtheexperienceduserwillbedirectedtomorecompleteinformation.

Figure:TiCinthesodiumchloride
structure.Thisplotwasgeneratedusing
BALSAC(see9.18.1).Interface
programsbetweenWIEN2kand
BALSACareavailable.

Inthischapterwewillalsoshow,howthenewgraphicaluserinterfacew2webcanbeutilizedtosetupandrunthecalculations.

1Namingconventions
Beforewebeginwithourintroductoryexample,wedescribethenamingconventions,towhichwewilladherethroughoutthisuser'sguide.

OnUNIXsystemsthefilesarespecifiedbycase.typeanditisrequiredthatallfilesresideinasubdirectory./case.Hereandinthefollowing
sectionsandintheshellscriptswhichrunthepackagethemselves,wefollowasimple,systematicconventionforfilelabeling.

Forthegeneraldiscussion(whennospecificcrystalisinvolved),weusecase,whileforaspecificcase,e.g.TiC,weusethefollowingnotation:

case=TiC

Thefiletype``type''alwaysdescribesthecontentofthefile(e.g.,

type=inmisinPUTformIXER).

ThustheinputtoMIXERforTiCisfoundinthefile

TiC.inm

whichshouldbeinsubdirectory./TiC.

2Startingthew2webserver
Starttheuserinterfacew2webonthecomputerwhereyouwanttoexecuteWIEN2k(youmayhavetotelnet,ssh,..tothismachine)withthe
command

w2web[pxxxx]

Ifthedefaultport(7890)usedtoservetheinterfaceisalreadyinusebysomeotherprocess,youwillgettheerrormessagew2webfailedtobind
port7890portalreadyinuse!.Thenyouwillhavetochooseadifferentportnumber(between1024and65536).Pleaserememberthisport

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number,youneeditwhenconnectingtothew2webserver.

Note:Onlyuserrootcanspecifyportnumbersbelow1024!

Atthefirststartupofthisserver,youwillalsobeaskedtosetupausernameandpassword,whichisrequiredtoconnecttothisserver.

3Connectingtothew2webserver
UseyourfavoriteWWWbrowsertoconnecttow2web,specifyingthecorrectportnumber,e.g.

netscapehttp://hostname_where_w2web_runs:7890

(Ifyoudonotremembertheportnumber,youcanfinditbyusing``psef grepw2web''onthecomputerwherew2webisrunning.)Youshould
seeascreenasinFig.3.2.

4Creatinganewsession
Theuserinterfacew2webusessessionstodistinguishbetweendifferentworkingenvironmentsandtoquicklychangebetweendifferent
calculations.Firstyouhavetocreateanewsession(orselectanoldone).Enter``TiC''andclickthe``Create''button.
Note:Creatingasessiondoesnotautomaticallycreateanewdirectory!

Youwillbeplacedinyourhomedirectoryifnoworkingdirectorywasdesignatedtothissessionpreviously(orifthedirectorydoesnotexistany
more).

Figure:Startupscreenofw2web

5Creatinganewcasedirectory
Using``SessionMgmt. changedirectory''youcanselectanexistingdirectoryorcreateanewone.Forthisexamplecreateanewdirectory
lapwandthanTiCusingthe``Create''button.Afterthedirectoryhasbeencreated,youhavetoclickonselectcurrentdirectorytoassignthis
newlycreateddirectorytothecurrentsession.

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AfterclickingonClicktorestartsessionthemainwindowofw2webwillappear(Fig.3.3.

Figure:Mainwindowofw2web

6Creatingthe``masterinput``filecase.struct
TocreatethefileTiC.structstartthestructfilegeneratorusing``Execution StructGen''(seefigure3.4).

Foranewcasew2webcreatesanemptystructuretemplateinwhichyoucanspecifystructuraldata.Lateronthisinformationisusedtogenerate
theTiC.structfile.

Asafirststepspecifythenumberofatoms(2forTiC)andfillinthedatagivenbelowintothecorrespondingfields(whiteboxes):

Title TiC
Lattice F(forfacecentered)
a 4.328(makesuretheAngbuttonisselected)

b 4.328
c 4.328

90

Atom Ti,enterposition(0,0,0)
Atom C,enterposition(.5,.5,.5)

Click``SaveStructure''(Zwillbeupdatedautomatically)and``setautomaticallyRMTandcontinueediting'':

Thiswillcomputethenearestneigbordistancesusingtheprogramnnandsetrmt_lapwwillthendeterminetheoptimalRMTvalues(muffintin
radius,atomicsphereradius).TolearnmoreaboutthephilosophyofsettingRMTssee .Sinceitis
essentialtokeepRMTsconstantwithinaseriesofcalculations(eg.whenyoudoaVolumeoptimization,see3.11.6),youshouldalreadynow
decidewhetheryouwanttodojustonesinglecalculationwithfixedstructuralparameters,orwhetheryouintendarelaxationofinternal
parameters(usingforcesandmin_lapw)oravolumeoptimization,whichwouldrequiredreducedRMTvalues.

Chooseareductionof3%sothatwecanlateroptimizethelatticeparameter.

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Figure:StructGenofw2web

Whenyouaredone,exittheStructGenwith``savefileandcleanup''.ThiswillgeneratethefileTiC.struct(shownnowinviewonlymodewith
adifferentbackgroundcolor),whichisthemasterinputfileforallsubsequentprograms.Thisstepalsoautomaticallygeneratestheinputfilefor
thefreeatomprogramlstart(atomicconfigurations)tic.inst.

AfewotherhintsonStructGen:

YouhavetoclickonSaveStructureaftereverymodificationsyoumakeinthewhitefields.Add/removeaposition/atomonlyifyouhavemade
nootherchangesbefore.

Inafacecentered(bodycentered)spacegroupyouhavetoenterjustoneatom(nottheonesin(.5,.5,0),...).

StructGenoffersabuiltincalculator:Eachpositionofequivalentatomscanbeenteredasanumber,afraction(e.g. )orasimpleexpression

(e.g. ).Thefirstpositiondefinesthevariablesx,yandz,whichcanbeusinginexpressiondefiningtheotherpositions(e.g. , ,
).

Whenyounowchoose``Files showallfiles'',youwillsee,thatbothfilestic.structandtic.insthavebeencreated.

Foradetaileddescriptionofthesefilesconsultsections4.3and6.4.3.

7Initializationofthecalculation(init_lapw)
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Afterthetwobasicinputfileshavebeencreated,initalizationofthecalculationisdoneby``Execution initializecalc.''.Thiswillguideyou
throughthestepsnecessarytoinitialitethecalculation.Simplyfollowthestepsthatarehighlightedingreenandfollowtheinstructions.

Theinitializationprocessisdescribedindetailinsection5.1.2.

Alternativelyyoucouldrunthescriptinit_lapwfromthecommandline.Allactionsofthisscriptareloggedinshortin:logandindetailinthe
filecase.dayfile,whichcaneasilybeaccessedbyUtils. showdayfile.

Initializingthecalculationwillrunseveralstepsautomatically,wherexisthescripttostartWIEN2kprograms(seesection:5.1.1).

xnn
calculatesthenearestneighborsuptoaspecifieddistanceandthushelpstodeterminetheatomicsphereradii(youmustspecifyadistance
factorf,e.g.2,andalldistancesuptof*NNdist.arecalculated)
viewTiC.outputnn
:checkforoverlappingspheres,coordinationnumbersandnearestneighbordistances,(e.g.inthesodiumchloridestructuretheremust6
nearestand12nextnearestneighbors).Usingthesedistancesandcoordinationsyoucancheckwhetheryouputtheproperpositionsinto
yourstructfileorifyoumadeamistake.nnalsocheckswhetheryourequivalentatomsarereallycrystallographicallyequivalentand
eventuallywritesanewstructfilewhichyoumayormaynotaccept.Ifyouhavenotdonesoattheverybeginning,gobacktoStructGen
andchooseproperRMTvalues.YoucansavealotofCPUtimebychangingRMTtoalmosttouchingspheres.SeeSec.4.3
xsgroup
calculatesthepointandspacegroupsforthegivenstructure
viewTiC.outputsgroup
:NowyoucaneitheraccepttheTiC.structfilegeneratedbysgroup(ifyouwanttousethespacegroupinformationoradifferentcellhas
beenfoundbysgroup)orkeepyouroriginalfile(default).

xsymmetry
generatesfromarawcase.structfilethespacegroupsymmetryoperations,determinesthepointgroupoftheindividualatomicsites,
generatestheLMexpansionforthelatticeharmonics(incase.in2_st)andlocalrotationmatrices(incase.struct_st).

viewTiC.outputs
:checkthesymmetryoperations(theyhavebeenwrittentoorcomparedwithalreadyavailableonesinTiC.structbytheprogram
symmetry)andthepointgroupsymmetryoftheatoms(Youmaycomparethemwiththe``InternationalTablesforXRay
Crystallography``).Iftheoutputdoesnotmatchyourexpectationsfromthe``Tables'',youmighthavemadeanerrorinspecifyingthe
positions.TheTiC.structfilewillbeupdatedwithsymmetryoperations,positiveornegativatomiccounter(for``cubic''pointgroup
symmetries)andthelocalrotationmatrix.

xlstart
generatesatomicdensities(seesection6.4)anddetermineshowtheorbitalsaretreatedinthebandstructurecalculations(i.e.ascoreor
bandstates,withorwithoutlocalorbitals,...).Youarerequestedtospecifythedesiredexchangecorrelationpotentialandanenergythat
separatesvalencefromcorestates.ForTiCselecttherecommendedpotentialoption``GGAofPerdewBurkeErnzerhof96''anda
separationenergyof6.0Ry.

editTiC.outputst
:checktheoutput(didyouspecifyaproperatomicconfiguration,didlstartconverge,arethecoreelectronsconfinedtotheatomic
sphere?).Warningsfortheradialmeshcanusuallybeneglectedsinceitaffectsonlytheatomictotalenergy.lstartgeneratesTiC.in0_st,
in1_st,in2_st,inc_standinm.ForTiitselectsautomatically , ,and ascorestates, and willbetreatedwithlocalorbitals
togetherwith , and valencestates.

editTiC.in1_st
:Asmentioned,theinputfilesaregeneratedautomaticallywithsomedefaultvalueswhichshouldbeareasonablechoiceformostcases.
Neverthelesswehighlyrecommendthatyougothroughtheseinputsandbecomefamiliarwiththem.Themostimportantparameterhereis
RKMAX,whichdeterminesthenumberofbasisfunctions(sizeofthematrices).Valuesbetween59(APW)and610(LAPW)areusually
reasonable.YoumaychangeheretheusageofAPWorLAPW(set1or0aftertheCONT/STOPswitch),sinceoftenAPWisnecessary
onlyfororbitalsmoredifficulttoconverge(3d,4f).HerewewilljustchangeEMAXoftheenergywindowfrom1.5to2.0Ryinordertobe
abletocalculatetheunoccupiedDOStohigherenergies.
editTiC.in2_st
:HereyoumaylimittheLMexpansion(forsomespeedup),changethevalueofGMAX(incaseswithsmallspheres(e.g.systemswithH
atoms)valuesof1524arerecommended)orspecifyadifferentBZintegrationmethodtodeterminetheFermienergy.Forthisexample
youshouldnotchangeanythingsothatyoucancompareyourresultswiththetestrun.
editTiC.inm_st
:For``difficulttoconvergesystems''(severalatomswithlocalizeddorfelectrons,magneticsystems)youshouldreducethemixing
factorfrom0.4toasmallervalue(e.g.0.05).(Seeourfaqpageonwww.wien2k.atwhatyoushoulddowhenthescfcyclecrashes).For
TiCnochangesarenecessary.
Copyallgeneratedinputs
(fromcase.in _sttocase.in*).Incaseswithoutinversionsymmetrythefilescase.in1c,in2careproduced.
xkgen
generatesakmeshintheBrillouinzone(BZ).YoumustspecifythenumberofkpointsinthewholeBZ(use1000forcomparisonwiththe
providedoutput,a``good''calculationsneedsmanymore).Fordetailsseesection6.5.
viewTiC.klist
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:checkthenumberofkpointsintheirreduciblewedgeoftheBZ(IBZ)andtheenergyintervalspecifiedforthefirstkpoint.Youcannow
eitherrerunkgen(andgenerateadifferentkmesh)orcontinue.
xdstart
generatesastartingdensityfortheSCFcyclebysuperpositionofatomicdensitiesgeneratedinlstart.Fordetailsseesection6.6.
viewTiC.outputd
(checkifgmax gmin)
Nowyouareasked
,whetherornotyouwanttorunaspinpolarizedcalculation(insuchacasecasedstartisreruntogeneratespindensities).ForTiCsay
No.

Alternatively,w2webprovidesan``expertmode'',wheresomeinputscanbespecifiedrightatthebeginningandthenthewholeinitializationruns
atonce.PleasecheckcarefullytheSTDOUTlistingandsomeoutputfilesforpossibleerrorsorwarnings!!

Initializationofacalculation(runninginit_lapw)willcreateallinputsforthesubsequentSCFcalculationchoosingsomedefaultoptionsand
values.Youcanfindalistofinputfilesusing``Files inputfiles''(3.5).

Figure3.5:Listofinputfiles

8TheSCFcalculation
Afterthecasehasbeensetup,alinkto``runSCF''isadded,(``RunPrograms runSCF''andyoushouldinvoketheselfconsistencycycle
(SCF).Thisrunsthescriptrun_lapwwiththedesiredoptions.

TheSCFcycleconsistsofthefollowingsteps:

LAPW0
(POTENTIAL)generatespotentialfromdensity
LAPW1
(BANDS)calculatesvalencebands(eigenvaluesandeigenvectors)
LAPW2
(RHO)computesvalencedensitiesfromeigenvectors
LCORE
computescorestatesanddensities
MIXER
mixesinputandoutputdensities
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Afterselecting``runSCF''fromthe``Execution''menu,theSCFwindowwillopen,andyoucannowspecifyadditionalparameters.Forthis
exampleweselectchargeconvergenceto0.0001:Specify``charge''tobeusedasconvergencecriterion,andselectavalueof0.0001(cc0.0001).

ToruntheSCFcycle,clickon``Run!''

Sincethismighttakealongtimeforlargersystemsyoucanspecifythe``Executiontype''tobebatchorsubmit(ifyoursystemisconfigured
withaqueuingsystemandw2webhasbeenproperlysetup,seesection11.3).

Whilethecalculationisrunning(asindicatedbythestatusframeinthetoprightcornerofthewindow),youcanmonitorseveralquantities(see
section3.9).

Oncethecalculationisfinished(11iterations),viewcase.dayfilefortiminganderrorsandcompareyourresultswiththefilesintheprovided
example(TiC/case_scf).

Formagneticsystemsyouwouldrunaspinpolarizedcalculationwiththescriptrunsp_lapw.Theprogramflowofsuchacalculationisdescribed
insection4.5.2andthescriptitselfinsection5.1.3.

9The``history``filecase.scf
DuringtheSCFcycletheessentialdataofeachiterationareappendedtothefilecase.scf,inourexampleTiC.scf.Foraneasierretrievalof
certainquantities,theessentiallinescarryalabeloftheform:LABEL:whichcanbeusedtomonitorthesequantitiesduringaSCFrun.

TheinformationisretrievedusingtheUNIXgrepcommandorusingthe``Utils. analyze''menu.

WhiletheSCFcycleofTiCisrunningtrytomonitore.g.thetotalenergy(label:ENE)orthechargedistance(label:DIS).Thecalculationhas
converged,whentheconvergencecriterionismetforthreesubsequentiterations(comparethechargedistanceintheexample).

Foradetaileddescriptionofthevariouslabelsconsultsection4.4.

10Savingacalculation
Beforeyouproceedtoanothercalculation,youshouldsavetheresultsoftheSCFcyclewiththesave_lapwcommand,whichisalsodescribedin
detailinsection5.2.1.Thiscanalsobedonefromthegraphicaluserinterfacebychoosingthe``Utils. save_lapw''menu.

Savetheresulttothisexampleunderthename``TiC_scf''.

Youcannowimproveyourcalculationandchecktheconvergenceofthemostimportantparameters:

increaseRKMAXandGMAXincase.in1andcase.in2
increasethekmeshwithxkgen
chooseadifferentexchangecorrelationpotentialincase.in0

Thenjustexecuteanotherrun_lapwusing``Execution runSCF''.

11Calculatingproperties
OncetheSCFcyclehasconvergedonecancalculatevariouspropertieslikeDensityofStates(DOS),bandstructure,OpticalpropertiesorXray
spectra.

Forthecalculationofproperties(whichfromnowonwillbecalled``Tasks'').Westronglyencouragetheusertoutilizetheuserinterface,w2web.
Thisuserinterfaceautomaticallysuppliesinputfiletemplatesandshowshowtocalculatethenamedpropertiesonastepbystepbasis.

1Electrondensityplots
Select``El.Dens.''fromthe``Tasks''menuandclickonthebuttonsonebyone(seefigure3.6):

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Figure3.6:Task``ElectronDensityPlots''

ThetotalchargedensityincludestheTi3sand3pstatesandtheresultingdensityaroundTiwouldbeverylargeanddominatedbythese
semicorestates.Togeta``meaningful''pictureofthechemicalbondingeffectsonemustremovethesestates.InspectionofTiC.scf1and
TiC.scf2shouldallowyoutoselectanEMINvaluetoeliminatetheTi3sand3psemicorestates.
RecalculatethevalencedensitywithEMIN=1.0totruncateTi3sand3p(xlapw2).Thisisonlypossible,whenyoustillhaveavalid
TiC.vectorfileonatetrahedralmesh.
Selectaplaneandplotthedensityinthe(100)planeofTiC.WhenXCRYSDENisinstalled,itwillbeofferedautomaticallyandprovidesa
convenientwaytospecifyaplaneandcreateacolorfulplot3.7.
Select2Dplot
Specifyaresolutionof100points(firstline)
Selectaplanebyselecting3atomsanddefinethese3atomsbyclickingonthem.
Chooserectangularparallelogramandenlargetherectangularselectionby0.5(forall4margins,thenupdatethedisplay)
calculatethedensityandproduceanicecontourplot:
choose``rainbow''colors,activatealldisplayoptionbuttens,andchoosein``Ranges''asmaller``highestrenderedvalue''.
Finally,usesmallerspheres(pipe+balldisplaymodel)andthinnerbonds(Modify/BallStickratio).
Alternatively,withoutXCRYSDEN,editTiC.in5andchoosetheofferedtemplateinputfile.Toselectthe(100)planeforplottingspecify
thefollowinginput:

1104#originofplot(x,y,z,denominator)
1304#xendofplot
3104#yendofplot
323#x,y,znumberofshells
100100#x,yplottingmesh,chooseratiosimilartox,ylength
RHO
ANGVALNODEBUG
ORTHO

Foradetaileddescriptionofinputoptionsconsultsection8.6.3

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Calculateelectrondensity(xlapw5)
Plotoutput(usingrhoplot),afterthefirstpreviewselectarangezmin=0.5tozmax=2

Figure3.7:ElectrondensityofTiCin(100)planeusingXcrysden

Comparetheresultwiththeelectrondensityplottedinthe(100)plane(seefigure3.8).Theprogramgnuplot(publicdomain)mustbeinstalled
onyourcomputer.Formoreadvancedgraphicsuseyourfavoriteplottingpackageorspecifyotheroptionsingnuplot(seerhoplot_lapwhow
gnuplotiscalled).

Figure3.8:ElectrondensityofTiCin(100)plane

2DensityofStates(DOS)

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Select``DensityofStates(DOS)''fromthe``Tasks''menuandclickonthebuttonsonebyone:

Calculatepartialcharges(xlapw2qtl).(Thisisonlypossible,whenyoustillhaveavalidTiC.vectorfileonatetrahedralmesh.)
EditTiC.int,choosetheofferedtemplateinputfileandeditittoselect:totalDOS,Tid,Tid ,Tid ,CsandCplikeDOS.

TiC
0.500.002001.5000.003EMIN,DE,EMAX,Gaussbroadening
6NUMBEROFDOSCASES
01tot(atom,case,description)
14Tid
15Tieg
16Tit2g
22Cs
23Cp

Foradetaileddescriptionofinputoptionsconsultsection8.1.3

CalculateDOS(xtetra).
Previewoutputusing``dosplot''

Ifyouwanttousethesuppliedplottinginterfacedosplot2topreviewtheresults,theprogramgnuplot(publicdomain)mustbeinstalledonyour
computer.

ThecalculatedDOScanbecomparedwithfigures3.9and3.10.TogetherwiththeelectrondensitythepartialDOSallowsyoutoanalysethe
chemicalbonding(covalencybetween and ,nonbonding ,chargetransferestimates,....)

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Figure3.9:DensityofstatesofTiC

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Figure3.10:DensityofstatesofTiC

3Xrayspectra
Select``XRaySpectra''fromthe``Tasksmenu''andclickonthebuttonsonebyone:

Calculatepartialcharges(xlapw2qtl).Thisisonlypossible,whenyoustillhaveavalidTiC.vectorfileonatetrahedralmesh.To
reproducethisfigureyouwillhavetoincreasetheEMAXvalueinyourTiC.in1to2.5Ryandrerunxlapw1
EditTiC.inxschoosetheofferedtemplate.Thistemplatewillcalculatethe spectrumofthefirstatom(Tiinthisexample)inthe
energyrangebetween2and15eV.Foradetaileddescriptionofthecontentsofthisinputfilerefertosection8.10.3.
Calculatespectra
Previewspectra

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Ifyouwanttousethesuppliedplottinginterfacespecplottopreviewtheresults,thepublicdomainprogramgnuplotmustbeinstalledonyour
computer.ThecalculatedTiCTi spectrumcanbecomparedwithfigure3.11.

Figure3.11:Ti spectrumofTiC

4Bandstructure
Select``Bandstructure''fromthe``Tasks''menuandclickonthebuttonsonebyone:

CreatethefileTiC.klist_bandfromthetemplatein$WIENROOT/SRC_templates/fcc.klist.(Tocalculateabandstructureaspecialkmesh
alonghighsymmetrydirectionsisnecessary.ForafewcrystalstructurestemplatefilesaresuppliedintheSRCdirectory,youcanalsouse
XCRYSDEN(saveitasxcrysden.klist)togenerateakmeshortypeinyourownmesh.

CalculateEigenvaluesusingthe``band''switch(whichchangeslapw1.defsuchthatthekmeshisreadfromTiC.klist_bandandnotfrom
TiC.klist)
Note:WhenyouwanttocalculateDOS,chargedensitiesorspectraafterthisbandstructure,youmustfirstrecalculatetheTiC.vectorfile
usingthe``tetrahedral''kmesh,becausethekmeshforthebandstructureplotsisnotsuitableforcalculationsofsuchproperties.

EditTiC.insp:insertthecorrectFermienergy(whichcanbefoundinthesavedscffile)andspecifyplottingparameters.Forcomparison
withfigure3.12selectanenergyrangefrom13to8eV.
CalculateBandstructure(xspaghetti).
PreviewBandstructure(needsghostscriptinstalled).

Ifyouwanttopreviewthebandstructure,theprogramghostview(publicdomain)mustbeinstalledonyourcomputer.Youcancompareyour
calculatedbandstructurewithfigure3.12.

Figure3.12:BandstructureofTiC

5Bandstructurewithbandcharacterplotting/fulllines
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Selectagain``Bandstructure''fromthe``Tasks''menu.Weassumethatyouhavealreadydonethestepsdescribedintheprevioussection(generate
TiC.klist_bandandxlapw1band).

Calculatepartialcharges(xlapw2qtlband)
Note:Youhavetocalculatethepartialchargesforthenewspecialkmeshspecifiedaboveandcannotusethepartialchargesfromthe
DOScalculation.
EditTiC.insp:insertthecorrectFermienergy(sameasbefore)andspecifyplottingparameters.For"bandcharacterplotting"(seefigure
3.13)select"linetype=dots"andjatom=1,jtype=6andjsize=0.2(inthelastinputline)toproduceacharacterplotoftheTit2glike
characterbands.
CalculateBandstructure(xspaghetti)
PreviewBandstructure
Toplotthebandstructurewithfulllines,calculatetheirreduciblerepresentationswith"xirrep"andselect"lines"incase.insp.

Ifyouhavecase.irrep*orcase.qtl*filesfrompreviousrunswhichdonotfittothepresentcase.output1file,youmaygeterrors
whilerunningspaghetti.Inthiscaseremoveallcase.irreporcase.qtlfiles.

Youcancompareyourresultswithfigure3.13.

Figure3.13:BandstructureofTiC,
showingt2gcharacterbandsofTiin
characterplottingmode

6VolumeOptimization
Select``Optimize(V,c/a)''fromthe``Execution''menu.Setuptheshellscriptoptimize.jobscriptusingxoptimizeandvolumevariationsof10,
5,0,+5and+10%.Editthisfileanduncommentthexdstartline(removethe``#''character).Thenruntheoptimize.job.Whenthejobhas
finished,youshouldclickonPlotandthenpreviewtheenergycurve.

Youshouldgetanenergycurveasinfigure3.14.Onthescreenyouwillfindthefittingparametersforthe``equationofstates''(Murnaghan,
BirchMurnaghanandtheEOS2equation,seesec.9.9).ThisinformationisalsowrittentoTiC.outputeos.

Figure3.14:Energyvs.volumecurveforTiC

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12Settingupanewcase
Inordertosetupanewcaseyouneedatleastthefollowinginformation:

Thelatticeparameters(inBohrorngstroms)andangles,
thelatticetype(primitive,facecentered,hexagonal,...)orspacegroup,
thepositionofallequivalentandinequivalentatomsinfractionsoftheunitcell.
AlternativelywiththenewStructGenyoucanspecifythespacegroupandonlytheinequivalentpositions.Theequivalentoneswillbe
generatedautomatically.

Usuallythisinformationcanbecollectedfromthe``InternationalTablesofCrystallography''onceyouknowthespacegroup,theWyckoff
positionandtheinternalfreecoordinates.

1Manuallysettingupanewcase
Usuallyforanew``case``theinputisnotcreatedfromscratch,butoneusesthestructfilefromasimilarcaseaspattern.Changeintothelapw
subdirectoryandproceedasfollows:

mkdircase_new
cdcase_new
cp../case_old/case_old.structcase_new.struct

Noweditcase_new.struct(seesection4.3)asnecessary(Note:thisisafixedformattedfile,soallvaluesmustremainattheirpropercolumns).
Afterwardsgeneratecase_new.instusinginstgen_lapw.

2Settingupanewcaseusingw2web
UsethemenuSessionMgmt. changesessionofw2webtocreateanewsession(enterthenameofthenewsessionandclickon``Create'').
Thenyoushouldalsocreateanewdirectoryand``select''it..

Whenyouselect``Execution StructGen'',youhaveseveralchoices:

Youcanjustspecifythenumberofnonequivalentatomsandatemplatefilewillbecreated.InStructGenyousimplyspecifythelattice(typeor
spacegroup),cellparametersandnameandpositionsofatoms.Whenyou``savefileandcleanup''thenewcase.structfileandthecase.inst
filearecreatedautomatically.

Alternatively,youcanusecif2structorxyz2structtoconverta``cif'',``txt''or``xyz''fileintotheWIEN2kcase.structfile.Checkpage
[*] formoreinfoonthespecificfileformats.

FormoreinformationontheStructGenrefertopage [*] .

pblaha20071127

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