Contents

• Installation of the TB-LMTO programs
• Execution of the TB-LMTO programs
• Organization of TB-LMTO Programs
  • Content of the main directory
    • Dimensions/size of the program
  • Content of the subdirectories
    • Main programs
    • Structure related routines
    • Atomic programs
    • Solid state programs
    • Utility subdirectories
    • Plots
• Data files
• Description of the CTRL file, Categories and Tokens
  • Category HEADER (optional)
  • Category VERS
    • Token LMASA- of cast integer
  • Category IO (optional)
    • Token HELP= of cast logical (optional)
    • Token VERBOS= of cast integer (optional)
    • Token WKP= of cast logical (optional)
    • Token IACTIV= of cast logical (optional)
    • Token ERRTOL= of cast integer (optional)
    • Token OUTPUT= of cast character (optional)
    • Token ERR= of cast character (optional)
  • Category DIM
    • Token NBAS= of cast integer (optional)
    • Token NCLASS= of cast integer (optional)
    • Token NL= of cast integer
    • Token LDIM= of cast integer
    • Token IDIM= of cast integer
    • Token NSYMOP= of cast integer
    • Token NKP= of cast integer
  • Category STRUC
    • Token ALAT= of cast double
    • Token PLAT= of cast double and length 9
    • Token FIXLAT= of cast logical
  • Category OPTIONS (optional)
    • Token NSPIN= of cast integer (optional)
    • Token REL= of cast logical (optional)
    • Token CCOR= of cast logical (optional)
    • Token NONLOC= of cast logical (optional)
    • Token NRXC= of cast logical (optional)
    • Token NRMIX= of cast integer (optional)
    • Token Q= of cast character (optional)
    • Token CORDRD= of cast logical (optional)
    • Token CARTESIAN= of cast logical (optional)
    • Token NITATOM= of cast integer (optional)
    • Token CHARGE= of cast logical (optional)
    • Token FATBAND= of cast logical (optional)
    • Token AFM= of cast logical (optional)
    • Token FS= of cast logical (optional)
    • Token OVLCOR= of cast logical (optional)
    • Token WRIBAS= of cast logical (optional)
    • Token SEWALD= of cast logical (optional)
  • Category CLASS
    • Token ATOM= of cast character
    • Token NEWNAM= of cast logical
    • Token Z= of cast double
    • Token R= of cast double (optional)
    • Token LMX= of cast integer (optional)
    • Token IDXDN= of cast integer and length 4 (optional)
    • Token CONF= of cast integer and length 4 (optional)
    • Token IDMOD= of cast integer and length 4 (optional)
  • Category SITE
    • Token ATOM= of cast character
    • Token POS= of cast double and length 3
    • Token X= of cast double and length 3
  • Category SYMGRP (optional)
    • Token NGEN= of cast integer (optional)
    • Token GENGRP= of cast integer (optional)
    • Token USESYM= of cast logical (optional)
    • Token SPCGRP= of cast character (optional)
    • Token IORIGIN= of cast integer (optional)
  • Category SCALE
    • Token SCLWSR= of cast logical (optional)
    • Token FACVOL= of cast double (optional)
    • Token OMMAX1= of cast double and length 3 (optional)
    • Token OMMAX2= of cast double and length 3 (optional)
    • Token GAMMA= of cast double (optional)
  • Category STR
    • Token KAPPA2= of cast double (optional)
    • Token KW**2= of cast double (optional)
    • Token IALPHA= of cast integer (optional)
    • Token ALPHA= of cast double (optional)
    • Token ADOT= of cast double (optional)
    • Token SIGMA= of cast double (optional)
    • Token DOWATS= of cast logical (optional)
    • Token DELTR= of cast double (optional)
    • Token LMAXW= of cast integer (optional)
    • Token RMAXS= of cast double (optional)
    • Token NDIMIN= of cast integer (optional)
    • Token ITRANS= of cast integer (optional)
    • Token DONALP= of cast logical (optional)
    • Token LDN= of cast integer (optional)
    • Token MDN= of cast integer (optional)
    • Token JBASDN= of cast integer (optional)
    • Token EPS= of cast double (optional)
    • Token NOCALC= of cast logical (optional)
  • Category BZ
    • Token NKABC= of cast integer and length 3
    • Token MAXKP= of cast integer
    • Token TETRA= of cast logical (optional)
    • Token METAL= of cast logical (optional)
    • Tokens N=, W=, RANGE=, and NPTS=
    • Token TOL= of cast double (optional)
  • Category EWALD (optional)
    • Token AS= of cast double (optional)
    • Token NKDMX= of cast integer (optional)
    • Token TOL= of cast double (optional)
  • Category DOS
    • Token NOPTS= of cast integer
    • Token EMIN= of cast double
    • Token EMAX= of cast double
  • Category SYML
    • Token NQ= of cast integer
    • Tokens Q1, Q2= of cast double and length 3
    • Tokens LAB1, LAB2= of cast character
  • Category START (optional)
    • Token NIT= of cast integer (optional)
    • Token BROY= of cast logical (optional)
    • Token WC= of cast double (optional)
    • Token NMIX= of cast integer (optional)
    • Token BETA= of cast double (optional)
    • Token CNVG= of cast double (optional)
    • Token CNVGET= of cast double (optional)
    • Token FREE= of cast logical (optional)
    • Token BEGMOM= of cast logical (optional)
    • Token CNTROL= of cast logical (optional)
    • Token EFERMI= of cast double precision (optional)
    • Token VMTZ= of cast double precision (optional)
  • Category HARTREE
    • Tokens LT1, LT2, LT3= of cast integer
    • Token BEGATOM= of cast logical (optional)
  • Category PLOT
    • Token ORIGIN= of cast double and length 3
    • Tokens R1, R2, and R3= of cast double and length 3
    • Tokens RMIN and RMAX= of cast double
    • Tokens TMIN and TMAX= of cast double
    • Tokens PMIN and PMAX= of cast double
    • Tokens NDELR1, NDELR2, and NDELR3= of cast integer
    • Token FORMAT= of cast integer (optional)
  • Category CHARGE
    • Token LMTODAT= of cast logical
    • Token CHARWIN= of cast logical (optional)
    • Token EMIN= of cast double
    • Token EMAX= of cast double
    • Token ELF= of cast logical
    • Token ADDCOR= of cast logical
    • Token SPINDENS= of cast logical
  • Category FINDES
    • Token RMINES= of cast double (optional)
    • Token RMAXES= of cast double (optional)
    • Token MAXPT= of cast integer (optional)
    • Token NRXYZ= of cast integer and length 3 (optional)
  • Category SCELL
    • Token PLAT= of cast double and length 9
    • Token EQUIV= of cast logical (optional)
  • Category RHOFIT
    • Token FIT= of cast logical
    • Token KAPPA2= of cast double
    • Token KW**2= of cast double
    • Token RMAXS= of cast double
    • Token SIGMA= of cast double
    • Token LMXRHO= of cast double
• Iterations Towards Self-Consistency
• Accurate band structure away from the center of gravity
• Frozen potential calculations
• Spin polarized calculations
• Plot programs
  • Gnuplot
  • Common features of the plotting programs
  • Charge density and ELF plot
  • Hartree potential plot
  • Band structure plot
  • Density of states plot
  • Fermi Surface plot
• Copyright
• License Agreement
• The preprocessor
• Machine Dependencies
  • Machine constants
• About this document ...