Contents

• List of Tables
• List of Figures
  • 1 Introduction
  
  
• 1 Introduction to the WIEN2k package
  • 2 The basic concepts of the present band theory approach
    • 1 The density functional theory
    • 2 The Full Potential APW methods
      • 1 The LAPW method
      • 2 The APW+lo method
      • 3 General considerations
  • 3 Quick Start
    • 1 Naming conventions
    • 2 Starting the w2web server
    • 3 Connecting to the w2web server
    • 4 Creating a new session
    • 5 Creating a new case-directory
    • 6 Creating the ``master input`` file case.struct
    • 7 Initialization of the calculation (init_lapw)
    • 8 The SCF calculation
    • 9 The ``history`` file case.scf
    • 10 Saving a calculation
    • 11 Calculating properties
      • 1 Electron density plots
      • 2 Density of States (DOS)
      • 3 X-ray spectra
      • 4 Bandstructure
      • 5 Bandstructure with band character plotting / full lines
      • 6 Volume Optimization
    • 12 Setting up a new case
      • 1 Manually setting up a new case
      • 2 Setting up a new case using w2web
  
  
• 2 Detailed description of the files and programs of the WIEN2k package
  • 4 File structure and program flow
    • 1 Flow of input and output files
    • 2 Description of general input/output files
    • 3 The ``master input`` file case.struct
    • 4 The ``history`` file case.scf
    • 5 Flow of programs
      • 1 Core, semi-core and valence states
      • 2 Spin-polarized calculation
      • 3 Fixed-spin-moment (FSM) calculations
      • 4 Antiferromagnetic (AFM) calculations
      • 5 Spin-orbit interaction
      • 6 Orbital potentials
      • 7 Exact-exchange and Hybrid functionals for correlated electrons
      • 8 modified Becke-Johnson potential (mBJ) for band gaps
  • 5 Shell scripts for running programs
    • 1 Job control (c-shell scripts)
      • 1 Main execution script (x_lapw)
      • 2 Job control for initialization (init_lapw)
      • 3 Job control for iteration (run_lapw or runsp_lapw)
    • 2 Utility scripts
      • 1 Save a calculation (save_lapw)
      • 2 Restoring a calculation (restore_lapw)
      • 3 Remove unnecessary files (clean_lapw)
      • 4 Migrate a case to/from a remote computer (migrate_lapw)
      • 5 Generate case.inst (instgen_lapw)
      • 6 Set R-MT values in your case.struct file (setrmt_lapw)
      • 7 Create case.int file (for DOS) (configure_int_lapw)
      • 8 Check for running WIEN jobs (check_lapw)
      • 9 Cancel (kill) running WIEN jobs (cancel_lapw)
      • 10 Extract critical points from a Bader analysis (extractaim_lapw)
      • 11 scfmonitor_lapw
      • 12 analyse_lapw
      • 13 Check parallel execution (testpara_lapw)
      • 14 Check parallel execution of lapw1 (testpara1_lapw)
      • 15 Check parallel execution of lapw2 (testpara2_lapw)
      • 16 grepline_lapw
      • 17 initso_lapw
      • 18 vec2old_lapw
      • 19 clmextrapol_lapw
    • 3 Structure optimization
      • 1 Lattice parameters (Volume, c/a, lattice parameters)
      • 2 Minimization of internal parameters (min_lapw)
    • 4 Phonon calculations
      • 1 init_phonon_lapw
      • 2 analyse_phonon_lapw
    • 5 Running programs in parallel mode
      • 1 k-Point Parallelization
      • 2 MPI parallelization
      • 3 How to use WIEN2k as a parallel program
      • 4 The .machines file
      • 5 How the list of k-points is split
      • 6 Flow chart of the parallel scripts
      • 7 On the fine grained parallelization
    • 6 Getting on-line help
    • 7 Interface scripts
      • 1 eplot_lapw
      • 2 parabolfit_lapw
      • 3 dosplot_lapw
      • 4 dosplot2_lapw
      • 5 Curve_lapw
      • 6 specplot_lapw
      • 7 rhoplot_lapw
      • 8 opticplot_lapw
      • 9 addjoint-updn_lapw
  • 6 Programs for the initialization
    • 1 NN (nearest neighbor distances)
      • 1 Execution
    • 2 SGROUP
      • 1 Execution
    • 3 SYMMETRY
      • 1 Execution
    • 4 LSTART (atomic LSDA program)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 5 KGEN (generates k mesh)
      • 1 Execution
      • 2 Dimensioning parameters
    • 6 DSTART (superposition of atomic densities)
      • 1 Execution
      • 2 Dimensioning parameters
  • 7 Programs for running an SCF cycle
    • 1 LAPW0 (generates potential)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 2 ORB (Calculate orbital dependent potentials)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 3 LAPW1 (generates eigenvalues and eigenvectors)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 4 LAPWSO (adds spin orbit coupling)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 5 LAPW2 (generates valence charge density expansions)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 6 SUMPARA (summation of files from parallel execution)
      • 1 Execution
      • 2 Dimensioning parameters
    • 7 LAPWDM (calculate density matrix)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 8 LCORE (generates core states)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 9 MIXER (adding and mixing of charge densities)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
  • 8 Programs for analysis, calculation of properties, and geometry optimization
    • 1 TETRA (density of states)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 2 QTL (calculates special partial charges and population matrices)
      • 1 Execution
      • 2 Input
      • 3 Output
    • 3 SPAGHETTI (energy bandstructure plots)
      • 1 Execution
      • 2 Input
    • 4 IRREP (Determine irreducible representations)
      • 1 Execution
      • 2 Dimensioning parameters
    • 5 LAPW3 (X-ray structure factors)
      • 1 Execution
      • 2 Dimensioning parameters
    • 6 LAPW5 (electron density plots)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 7 AIM (atoms in molecules)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 8 LAPW7 (wave functions on grids / plotting)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 9 FILTVEC (wave function filter / reduction of case.vector)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 10 XSPEC (calculation of X-ray Spectra)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 11 TELNES3 (calculation of energy loss near edge structure)
      • 1 Execution
      • 2 Input
      • 3 Practical considerations
      • 4 Files
    • 12 BROADENING (apply broadening to calculated spectra)
      • 1 Execution
      • 2 Input
    • 13 OPTIMIZE (Volume, c/a or 2-4 dimensional lattice parameter optimization)
      • 1 Execution
      • 2 Input
    • 14 ELAST (Elastic constants for cubic cases)
      • 1 Execution
    • 15 MINI (Geometry minimization)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 16 OPTIC (calculating optical properties)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 17 JOINT (Joint Density of States)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 18 KRAM (Kramers-Kronig transformation)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 19 DIPAN (Dipolar anisotropies)
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 20 FSGEN (Fermi-surface generation)
  • 9 Utility Programs
    • 1 symmetso
      • 1 Execution
    • 2 pairhess
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 3 eigenhess
    • 4 patchsymm
      • 1 Execution
    • 5 afminput
      • 1 Execution
      • 2 Dimensioning parameters
    • 6 clmcopy
      • 1 Execution
      • 2 Dimensioning parameters
      • 3 Input
    • 7 reformat
    • 8 hex2rhomb and rhomb_in5
    • 9 plane
    • 10 add_columns
    • 11 clminter
    • 12 eosfit
    • 13 eosfit6
    • 14 spacegroup
    • 15 join_vectorfiles
    • 16 arrows
    • 17 xyz2struct
    • 18 cif2struct
    • 19 struct2cif
    • 20 StructGen of w2web
    • 21 supercell
      • 1 Execution
    • 22 structeditor
      • 1 Execution
    • 23 Visualization
      • 1 BALSAC
      • 2 XCrysDen
    • 24 Unsupported software
  • 10 How to run WIEN2k for selected samples
    • 1 TiC
    • 2 Fcc Nickel (spin polarized)
    • 3 Rutile ()
    • 4 Supercell calculations on TiC
    • 5 Further examples
  
  
• 3 Installation of the WIEN2k package and Dimensioning of programs
  • 11 Installation and Dimensioning
    • 1 Requirements
      • 1 Installation tips for mpich and fftw-2.1.5
    • 2 Installation of WIEN2k
      • 1 Expanding the WIEN2k distribution
      • 2 Site configuration for WIEN2k
      • 3 User configuration
      • 4 Performance and special considerations
      • 5 Global dimensioning parameters
    • 3 Installation and Configuration of w2web
      • 1 General issues
      • 2 How does w2web work?
      • 3 w2web-files in you home directory
      • 4 The configuration file conf/w2web.conf
      • 5 The password file conf/w2web.users
      • 6 Using the https-protocol with w2web
    • 4 Environment Variables
  • 12 Trouble shooting
    • 1 Ghost bands
  • 13 References
  
  
• 4 Appendix
  • A. Local rotation matrices
    • 1 Rutile ()
    • 2 Si -phonon
    • 3 Trigonal Selenium
  • B. Periodic Table