Contents Table of Contents Preface .. Release 2008.01 1 General .. 1.1 Introduction .. .. Characterization of BAND .. .. .. Functionality .. .. .. Analysis .. .. .. Technical .. .. Changed defaults in the 2007 release 2 Input .. 2.1 Introduction .. .. Format of the Input file .. .. Examples .. .. Setting up an Input File .. 2.2 Structure of the input .. .. General Input Features .. .. Title, Comments and Ignore .. .. Defining variables and functions .. .. Units .. .. Execution flow* .. 2.3 Geometry .. .. Lattice vectors .. .. Coordinates of atoms in the unit cell .. .. Natural coordinates .. .. Labels for points in k space .. 2.4 Model Hamiltonian .. .. Density Functional .. .. .. XC functionals .. .. .. Spin polarization .. .. Relativistic Effects .. 2.5 Precision and Performance .. .. General accuracy parameter .. .. Fine tuning integration in real space .. .. Numerical integration in reciprocal space .. .. Basis and fit set .. .. .. Using the database: BasisDefaults .. .. .. Manually specifying AtomTypes .. .. .. Confinement of basis functions .. .. .. .. Hard confinement .. .. .. .. Soft confinement .. .. Technical Settings* .. .. .. Self-consistency .. .. .. .. SCF key .. .. .. .. Convergence key .. .. .. .. DIIS key .. .. .. .. DIRIS key* .. .. .. Linear Scaling .. .. .. Dependency .. .. .. Screening .. .. .. Orthogonal Fit .. .. .. Elliptic integrals .. .. .. Fermi energy search .. .. IO settings* .. .. .. IO block size .. .. .. File limit .. .. .. Block size .. 2.6 Restarts .. .. Restart key .. .. Density plots .. .. Orbital plots .. .. Grid .. 2.7 Structure and Reactivity .. .. Nuclear energy gradients* .. .. Geometry optimization .. .. .. GeoOpt key .. .. Numerical frequencies (Hessian) .. .. Transition state search .. .. Partial Hessian and (pre)optimizations .. .. Constrained optimization .. .. Selected atoms .. 2.8 Spectroscopic properties .. .. Time-dependent DFT .. .. .. Response key .. .. .. Limitations .. .. .. Time-dependent DFT for metals .. .. .. Frequency dependent kernel .. .. .. EELS .. .. ESR .. 2.9 Printed Output .. .. Print key .. .. .. Thresholds .. .. .. More options .. .. Debug key* .. 2.10 More Analysis .. .. Density of States .. .. .. DOS .. .. .. Gross populations .. .. .. Overlap populations .. .. Form factors .. .. Fragments .. .. .. Fragment key .. 2.11 Expert options* .. .. Symmetry .. .. Excited states 3 Recommendations, Problems, Questions .. 3.1 Recommendations .. .. Performance for large unit cells .. .. .. tails .. .. .. reciprocal space .. .. .. Madelung summations: especially in bulk systems .. .. .. reduced basis set .. .. .. Frozen core for 5d elements .. .. .. Memory usage .. 3.2 Trouble Shooting .. .. Basis set dependency .. .. .. Using confinement .. .. .. Removing basis functions .. .. Frozen core too large .. .. SCF does not converge .. .. Unstable fit .. 3.3 Various issues .. .. Labels for the basis functions .. .. Reference and Startup Atoms .. .. Numerical Atoms, Basis functions, and Fit functions 4 References Keywords Index

Keywords -- page with Keywords ACCURACY ALLOW ANGSTROM ATENSOR ATOM_SCORE ATOMS ATOMS_BASISTYPE ATOMS_FILE ATOMTYPE BASISDEFAULTS BASISFUNCTIONS BASISTYPE BLCKAT BOLTZMANN COMMENT CONFINE CONFINEMENT CONSTRAINTS CONVERGENCE COORDINATES CORE CPVECTOR CRITERION CUTOFF DEBUG DEFINE DEGENERATE DELTA DENSITYPLOT DEPENDENCY DIIS DIRAC DIRIS DMADEL DOS EIGENS EIGENSTATES EIGTHRESHOLD ELECTRONICTEMPERATURE EPS FERMI FILELIMIT FIT FITFUNCTIONS FORMFACTORS FRAGMENT FREQUENCIES GEOOPT GGA GRADIENTS GRID GROSSPOPULATIONS IGNORE INTEGRATION IOVECTOR ITERATIONS KGRPX KLABELS KSPACE LATTICE LDA LESSDEGENERATE MAXTRY MetaGGA MIXING MULLIKENOVERLAPPOPULATIONS NODEGENERATE NODIRECTIONALSCREENING NUELSTAT NVELSTAT OCCUPATIONS ORBITALLABELS ORBITALPLOT ORBPOP ORTHOGONALFIT OVERLAPPOPULATIONS PMATRIX POPTHRESHOLD POTENTIALNOISE PRINT [1] PRINT [2] RATE RCELX RELATIVISTIC RESPONSE RESTART RMADEL SCF SCREENING STOPAFTER SYMMETRY [1] SYMMETRY [2] TAILS TEMPERATURE TESTFUNCTIONS TITLE UNITS UNRESTRICTED VSPLIT XC [1] XC [2]

Index -- page with Index A-tensor BLYP BP86 constrained optimization ESR exchange-correlation frequencies g-tensor geometry optimization gradients LB94 PBE PW91 RPBE selected atoms transition state search unrestricted calculation XC ZORA

BAND User's Guide

 

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