1、Wien2kWIEN最早的版本發(fā)布在Comput.Phys.Commun. 59, 399 (1990)，作者是P. Blaha, K. Schwarz, P.Sorantin, and S. B. Trickey, 改進(jìn)的UNIX版本：WIEN93、WIEN95、和WIEN97, WIEN2kWien2k耗時(shí),但是更精確,因此預(yù)測電子結(jié)構(gòu),化學(xué)鍵比較準(zhǔn)確，其他性質(zhì)的計(jì)算也很精確。 體系不大,可選Wien2k.An Augmented Plane Wave Plus Local Orbital Program for Calculating Crystal PropertiesPeter Bl

2、ahaKarlheinz SchwarzGeorg MadsenDieter KvasnickaJoachim LuitzNovember 2011Vienna, AUSTRIAVienna University of Technology1Wien2k是全電子勢方法APW (J.C.Slater 1937)Non-linear eigenvalue problemComputationally very demandingLAPW (O.K.Anderssen 1975)Generalized eigenvalue problemFull-potential Local orbitals (

3、D.J.Singh 1991)treatment of semi-core states (avoids ghostbands)APW+lo (E.Sjstedt, L.Nordstrm, D.J.Singh 2000)Efficiency of APW + convenience of LAPWBasis for Wien2kK.Schwarz, P.Blaha, G.K.H.Madsen, Comp.Phys.Commun.147, 71-76 (2002)2Wien2k的安裝：Wien2k只有Linux版本，安裝比較復(fù)雜。需要安裝的數(shù)學(xué)工具：需要安裝相應(yīng)的編譯器如intel fortra

4、n以及數(shù)學(xué)庫intel mkl，配置好編譯器和庫的路徑。gunzip *.gz 解壓縮所有的文檔chmod +X ./expand_lapw #成為可運(yùn)行文檔。./expand_lapw 解壓縮所有l(wèi)apw文檔./siteconfig_lapw #根據(jù)系統(tǒng)進(jìn)行編譯配置3基本功能模塊模塊功能：LAPW0：根據(jù)給定的電子密度來計(jì)算出勢；LAPW1：計(jì)算本征值和波函數(shù)；LAPW2：根據(jù)LAPW1計(jì)算出的波函數(shù)來計(jì)算電子密度；LCORE：計(jì)算原子區(qū)域內(nèi)的波函數(shù)和電子密度；MIXER: 混合輸入輸出的電子密度。4基本功能能帶和密度態(tài)電子密度和自旋密度、X射線結(jié)構(gòu)因子Baders的“atoms-in-mo

5、lecule”概念總能量、作用力、平衡結(jié)構(gòu)、結(jié)構(gòu)優(yōu)化、分子動(dòng)力學(xué)聲子，與K.Parlinski的PHONON程序的接口電場梯度、異構(gòu)體位移、超精細(xì)場自旋極化（鐵磁性和反鐵磁性結(jié)構(gòu)）、自旋-軌道耦合X射線發(fā)射和吸收譜、電子能量損失譜光學(xué)性質(zhì)費(fèi)米面LDA、GGA、meta-GGA、LDA+U、軌道極化中心對稱和非中心對稱晶格、230個(gè)內(nèi)置的空間群圖形用戶界面和用戶指南5Properties with WIEN2k - IEnergy bands classification of irreducible representationscharacter-plot (emphasize a cert

6、ain band-character)Density of states including partial DOS with l and m- character (eg. px , py , pz )Electron density, potentialtotal-, valence-, difference-, spin-densities, r of selected states1-D, 2D- and 3D-plots (Xcrysden)X-ray structure factorsBaders atom-in-molecule analysis, critical-points

7、, atomic basins and charges spin+orbital magnetic moments (spin-orbit / LDA+U)Hyperfine parametershyperfine fields (contact + dipolar + orbital contribution)Isomer shiftElectric field gradients 6Properties with WIEN2k - IITotal energy and forcesoptimization of internal coordinates, (MD, BROYDEN)cell

8、 parameter only via Etot (no stress tensor)elastic constants for cubic cellsPhonons via supercells interface to PHONON (K.Parlinski) bands, DOS, thermodynamics, neutronsSpectroscopycore levels (with core holes)X-ray emission, absorption, electron-energy-loss (core-valence/conduction bands including

9、matrix elements and angular dep.)optical properties (dielectric function, JDOS including momentum matrix elements and Kramers-Kronig)fermi surface (2D, 3D)7Properties with WIEN2k - IIINew developmentsnon-linear opticsnon-collinear magnetismtransport properties (Fermi velocities, Seebeck, conductivit

10、y, thermoelectrics, .)Compton profileslinear response (phonons, E-field) (C.Ambrosch-Draxl)stress tensor (C.Ambrosch-Draxl)exact exchange, GWgrid-computing8如何運(yùn)行？WIEN2k consists of many independent F90 programs, which are linked together via C-shell scripts.Each case“ runs in his own directory./caseT

11、he master input“ is calledcase.structInitialize a calculation:init_lapwRun scf-cycle:run_lapw (runsp_lapw)You can run WIEN2k using any and the w2web interface, but also at the command line of an xterm.Input/output/scf files have endings as the corresponding programs:case.output1lapw1; case.in2lapw2;

12、 case.scf0lapw0Inputs are generated using STRUCTGEN(w2web) and init_lapw9w2web: the web-based GUIBased on wwwWIEN2k can be managed remotely via w2webImportant steps:start w2web on all your hostslogin to the desired host (ssh)w2web (at first startup you will be asked for username/ password, port-numb

13、er, (master-)hostname. creates /.w2web directory) use your browser and connect to the (master) host:7890create a new session on the desired host (or select an old one)10w2web GUIStructure generatorspacegroup selectionstep by step initializationsymmetry detectionautomatic input generationSCF calculat

14、ionsMagnetism (spin-polarization)Spin-orbit couplingForces (automatic geometry optimization)Guided TasksEnergy band structureDOSElectron densityX-ray spectraOptics11International co-operationsMore than 500 user groups worldwide 25 industries (Canon, Eastman, Exxon, Fuji, A.D.Little, Mitsubishi, Moto

15、rola, NEC, Norsk Hydro, Osram, Panasonic, Samsung, Sony, Sumitomo).Europe: (ETH Zrich, MPI Stuttgart, Dresden, FHI Berlin, DESY, TH Aachen, ESRF, Prague, Paris, Chalmers, Cambridge, Oxford) America: ARG, BZ, CDN, MX, USA (MIT, NIST, Berkeley, Princeton, Harvard, Argonne NL, Los Alamos Nat.Lab., Penn State, Georgia Tech, Lehigh, Chicago, SUNY, UC St.Barbara, Toronto) far east: AUS, China, India, JPN, Korea, Pakistan, Si