Contents Table of Contents Preface .. Release 2007.01 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 Main options .. .. Units .. .. Energy Functional .. .. Precision .. .. Basis and fit set .. .. Self-consistency .. .. Restarts .. .. Geometry optimization .. .. Printed Output .. .. Fragments .. .. Time-dependent DFT .. .. .. Limitations .. .. .. Time-dependent DFT for metals .. .. .. Frequency dependent kernel .. .. .. EELS .. .. More Analysis 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 Appendices .. 4.1 List of Keys .. .. First List .. .. Second List .. 4.2 Auxiliary Input Features References Keywords

Keywords -- page with Keywords ACCURACY ALLOW ANGSTROM ATOM_SCORE ATOMS ATOMS_BASISTYPE ATOMS_FILE ATOMTYPE BASIS BASISDEFAULTS BASISFUNCTIONS BASISTYPE BLCKAT BOLTZMANN CHECKBASCOROVL COMMENT CONFINE CONFINEMENT CONVERGENCE COORDINATES CORE CPVECTOR CRITERION CUTOFF DEBUG DEFINE DEGENERATE DENSITYPLOT DEPENDENCY DIIS [1] DIIS [2] DIRAC DIRIS DMADEL DOS EIGENS EIGENSTATES EIGGAMMA EIGTHRESHOLD ELECTRONICTEMPERATURE FERMI FILELIMIT FITFUNCTIONS FORMFACTORS FRAGMENT GEOOPT GGA GRID GROSSPOPULATIONS HYBRID IGNORE INTEGRATION IOVECTOR ITERATIONS KGRP0 KGRPX KINTEG KLABELS KMESH KSPACE [1] KSPACE [2] LATTICE LDA LESSDEGENERATE LINEARKSPACE LOWDIN MEMORY MIXING MULLIKENOVERLAPPOPULATIONS NOCOREDISPERSION NODEGENERATE NODIRECTIONALSCREENING NONSYMSAMPLING NUELSTAT NVELSTAT OCCUPATIONS ORBITALLABELS ORBITALPLOT ORBPOP ORTHOGONALFIT ORTHOGONALSCFBASIS OVERLAPPOPULATIONS PMATRIX POPTHRESHOLD POTENTIALNOISE PRINT [1] PRINT [2] RATE RCELX RELATIVISTIC RESPONSE RESTART RMADEL SCF [1] SCF [2] SCREENING STOLL STOPAFTER SUPPRESS TAILS TEMPERATURE TESTFUNCTIONS TITLE TRANSEPS UNITS UNRESTRICTED VSPLIT XC [1] XC [2]

 

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