Download User's Guide S I E S T A 3.1

Index
.DM, 99
.TSDE, 99
.TSHS, 99
AllocReportLevel, 77
animation, 38
antiferromagnetic initial DM, 47
AtomCoorFormatOut, 32
AtomicCoordinatesAndAtomicSpecies,
32
AtomicCoordinatesFormat, 31
AtomicCoordinatesOrigin, 32
AtomicMass, 15
band structure, 62
BandLines, 61
BandLinesScale, 61
BandPoints, 61
basis, 27
basis set superposition error (BSSE), 27
Bessel functions, 26
default soft confinement potential, 22
default soft confinement, 22
default soft confinement radius, 22
effective pressure, 28
filtering, 27
fix split-valence table, 22
Gen-basis standalone program, 27, 28
ghost atoms, 26
minimal, 20
new split-valence code, 21, 22
PAO, 20, 21, 24
per-shell split norm, 26
point at infinity, 29
polarization, 20, 26
reparametrization of pseudopotential, 29
soft confinement potential, 26
split valence, 21
split valence for H, 21
User basis, 27
User basis (NetCDF format), 28
basis
PAO, 119
BasisPressure, 28
Berry phase, 69
Bessel functions, 26
%block, 11
BlockSize, 75
Blocksize, 108
BLYP, 42
Born effective charges, 70
BornCharge, 90
BornCharge, 70
Broyden mixing, 44, 115
Broyden optimization, 82
bug reports, 102
bulk polarization, 69
CA, 41
cell relaxation, 79
Cerius2, 37
ChangeKgridInMD, 40
Charge of the system, 71
Chebyshev Polynomials, 59
Chemical Potential, 59, 60
ChemicalSpeciesLabel, 14, 30
CML, 113
Conjugate-gradient history information, 81
constant-volume cell relaxation, 80
constraints in relaxations, 88
COOP.Write, 67
COOP/COHP curves, 66
Folding in Gamma-point calculations, 54
cutoff radius, 24
denchar, 78
density of states, 57, 64
Diag.AllInOne, 56
Diag.DivideAndConquer, 56
Diag.Memory, 76
Diag.NoExpert, 56
Diag.ParallelOverK, 76
Diag.PreRotate, 56
Diag.Use2D, 56
Dielectric function, optical absorption, 67
diffuse orbitals, 20
DirectPhi, 77
DM.AllowExtrapolation, 48
116