wien2k操作方案

WIEN2ksoftwarepackageAnAugmentedPlaneWavePlusLocalOrbitalProgramforCalculatingCrystalPropertiesPeterBlahaKarlheinzSchwarzGeorgMadsenDieterKvasnickaJoachimLuitzNovember2001Vienna,AUSTRIAViennaUniversityofTechnologyWIEN97:~500usersWIEN2k:~450usersGeneralremarksonWIEN2kWIEN2kconsistsofmanyindependentF90programs,whicharelinkedtogetherviaC-shellscripts.Each„case“runsinhisowndirectory./caseThe„masterinput“iscalledcase.structInitializeacalculation:init_lapwRunscf-cycle:run_lapw(runsp_lapw)YoucanrunWIEN2kusinganyInput/output/scffileshaveendingsasthecorrespondingprograms:case.output1…lapw1;case.in2…lapw2;case.scf0…lapw0InputsaregeneratedusingSTRUCTGEN(w2web)andinit_lapwProgramexecution:Allprogramsareexecutedviathe„master“shell-script„x“:xlapw2–up–cThisgeneratesa„def“file:lapw2.def5,'tin.in2c','old','formatted'6,'tin.output2up','unknown','formatted'8,'tin.clmvalup','unknown','formatted'10,'./tin.vectorup','unknown','unformatted'andexecutes:lapw2clapw2.defAllWIEN2k-shellscriptshavelongandshortnames:x_lapw;runsp_lapw,runfsm_lapwx;runsp;runfsmAllscriptshavea„help“switch„-h“,whichexplainsflagsandoptions(withoutactuallyexecution)x–hxlapw1-hw2web:theweb-basedGUIofWIEN2kBasedonWIEN2kcanbemanagedremotelyviaw2webImportantsteps:startw2webonallyourhostslogintothedesiredhost(ssh)w2web(atfirststartupyouwillbeaskedforusername/password,port-number,(master-)hostname.creates~/.w2webdirectory)useyourbrowserandconnecttothe(master)host:portoperacreateanewsessiononthedesiredhost(orselectanoldone)w2webGUI(graphicaluserinterface)StructuregeneratorspacegroupselectionstepbystepinitializationsymmetrydetectionautomaticinputgenerationSCFcalculationsMagnetism(spin-polarization)Spin-orbitcouplingForces(automaticgeometryoptimization)GuidedTasksEnergybandstructureDOSElectrondensityX-rayspectraOpticsStructuregeneratorSpecify:Numberofnonequivalentatomslatticetype(P,F,B,H,CXY,CXZ,CYZ)orspacegroupsymbollatticeparametersa,b,c(inAngorbohr)nameofatoms(Si)andfractionalcoordinates(position)asnumbers(0.123);fractions(1/3);simpleexpressions(x-1/2,…)infcc(bcc)specifyjustoneatom,nottheothersin(1/2,1/2,0;…)„savestructure–continueediting–savestructure–save+cleanupupdatesautomaticallyZ,r0,equivalentpositionsandgeneratescase.instAfter„init_lapw/nn“youknowthedistancesbetweentheatoms.GobacktostructgenandspecifyRMT:non-overlapping„aslargeaspossible“(savestime),butnotlargerthan3bohrRMTforsp-elements10-20%smallerthanford(f)elementslargestspheresnotmorethan50%largerthansmallestsphereException:HinC-HorO-Hbonds:RMT~0.6bohr(RKMAX~3-4)DonotchangeRMTina„series“ofcalculationsProgramstructureofWIEN2kinit_lapwinitializationsymmetrydetection(F,I,C-centering,inversion)inputgenerationwithrecommendeddefaultsquality(andcomputingtime)dependsonk-meshandR.Kmax(determines#PW)run_lapwscf-cycleoptionalwithSOand/orLDA+Udifferentconvergencecriteria(energy,charge,forces)save_lapwtic_gga_100k_rk7_vol0cpcase.structandclmsumfiles,mvcase.scffilermcase.broyd*filesscf-cyclerun_lapw[options](fornonmagneticcases)-ec0.0001convergenceoftotalenergy(Ry)-cc0.0001convergenceofchargedistance(e-)-fc1.0convergenceofforces(mRy/bohr)-pparallelcalculation(needs.machinesfile)-soaddspin-orbitSpacegroupswithoutinversionuseautomaticallylapw1c,lapw2c(case.in1c,in2c)Ifscf-cyclediverges(grep:DIScase.scf):checkstruture;reducemixingincase.inm;rm*.bro*case.scf;xdstartrunsp_lapw(formagneticcases,case.clmup/dn)-orbuseLDA+U(needscase.indm,case.inorb)runfsm_lapw–mMoment(fixed-spin-momentcalc.)runafm_lapw(Antiferromagnetic,usewithcare)case.in1WFFIL(WFPRI,SUPWF)7.00104(R-MT*K-MAX;MAXLINWF,V-NMT0.3050globalE-paramwithNother,napw00.300.000CONT1Es0-3.720.005STOP1Es-LOwithsearch1-2.070.010CONT1Epwithsearch10.300.000CONT1Ep-LO20.300.010CONT10/1…LAPW/APW+lo',max),(lNSLMlNSmnlllmlllmKKMAXKriKKVHYrEuAecnnnncase.in1(cont.),case.in2K-VECTORSFROMUNIT:4-7.01.5emin/emaxwindowGAMMA000401.0IX,IY,IZ,IDIV,WEIGHT100406.0...X4000403.0ENDcase.in2:TOT(TOT,FOR,QTL,EFG,FERMI)-9.016.00.500.05EMIN,NE,ESEPARMIN,ESEPAR0TETRA0.000(GAUSS,ROOT,TEMP,TETRA,ALLeval)0040446064004044606414.GMAX(forsmallHsetitto20-24)FILEFILE/NOFILEwriterecprlistLMGMAXGiGrGLMLMerrYrr)()ˆ()()(run_lapw-ql0.05-in1new1Alternativecase.in1fileproducedbywrite_in1:case.scf2:Energytoseparatesemicoreandvalencestates:0.34941:FER:FERMI-ENERGY(TETRAH.M.)=0.79528Q-s-lowE-s-lowQ-p-lowE-p-lowQ-d-lowE-d-low:EPL01:1.9813-2.68525.5892-1.10990.08730.0910Q-s-hiE-s-hiQ-p-hiE-p-hiQ-d-hiE-d-hi:EPH01:0.06680.51520.17520.61741.06140.6181case.in1:WFFIL(WFPRI,SUPWF)7.00104.495286000.5150.000CONT10-2.6850.000CONT110.6170.000CONT11-1.1100.000CONT120.6180.000CONT120.0910.000CONT1...EFDOSEE-separminE-separ0E-separvalencesemi-coreGettinghelp*_lapw–h„helpswitch“ofallWIEN2k-scriptshelp_lapw:opensusersguide.pdf;Use^fkeywordtosearchforanitem(„index“)html-versionoftheUG:($WIENROOT/SRC_users