Wienk软件简介

1、Wien2kWIEN最早的版本发布在Comput.Phys.Commun. 59, 399 (1990)，作者是P. Blaha, K. Schwarz, P.Sorantin, and S. B. Trickey, 改进的UNIX版本：WIEN93、WIEN95、和WIEN97, WIEN2kWien2k耗时,但是更精确,因此预测电子结构,化学键比较准确，其他性质的计算也很精确。 体系不大,可选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是全电子势方法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的安装：Wien2k只有Linux版本，安装比较复杂。需要安装的数学工具：需要安装相应的编译器如intel fortra

4、n以及数学库intel mkl，配置好编译器和库的路径。gunzip *.gz 解压缩所有的文档chmod +X ./expand_lapw #成为可运行文档。./expand_lapw 解压缩所有lapw文档./siteconfig_lapw #根据系统进行编译配置3基本功能模块模块功能：LAPW0：根据给定的电子密度来计算出势；LAPW1：计算本征值和波函数；LAPW2：根据LAPW1计算出的波函数来计算电子密度；LCORE：计算原子区域内的波函数和电子密度；MIXER: 混合输入输出的电子密度。4基本功能能带和密度态电子密度和自旋密度、X射线结构因子Baders的“atoms-in-mo

5、lecule”概念总能量、作用力、平衡结构、结构优化、分子动力学声子，与K.Parlinski的PHONON程序的接口电场梯度、异构体位移、超精细场自旋极化（铁磁性和反铁磁性结构）、自旋-轨道耦合X射线发射和吸收谱、电子能量损失谱光学性质费米面LDA、GGA、meta-GGA、LDA+U、轨道极化中心对称和非中心对称晶格、230个内置的空间群图形用户界面和用户指南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如何运行？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