Important parameters

The following is a list of some of the most frequently used parameters.

Namelist allatoms

See under namelist atom: dx, jri.

Namelist atom

econfig

electronic config: program will pick a reasonable configuration; core/valence states separated by ‘|’; scalar core states have a ‘s’ appended

Examples:

B: econfig='1s2 | 2s2 2p2'
B 1s-corehole: econfig='1s1 | 2s2 2p2'
Co: econfig = '[Ar] | 3d7 4s2'
Co, scalar 3p: econfig = '[Ne] 3s2 3p6s | 3d7 4s2'

To specify (core) occupations of relativistic levels, give j value:

econfig='1s2 2s2 2p(1/2)1 2p(3/2)4 | 3s2 3p2'

By default core holes are put in the highest j level.

element

atom name

Example: element=’Ni’

id

atom identifier used in atomic positions

rmt

muffin-tin radius

Namelist comp

gmax

max. G-vector (in a.u.^{-1}) for density/potential

kmax

max. k for wave functions

jspins

number of spins; =2 for spin-polarized

Namelist conv

itmax

max. number of iterations for total run

itmax_scf

max. number of iterations for each atomic step

Namelist exco

Exchange-correlation: either lda or gga. Default is lda=’pz’.

lda

xa, wign, hl, bh, mjw, vwn, pz

gga

l91, pw91, pbe, rpbe, wc

Namelist geo

l_geo

do geometry opimization

maxstep

max number of optimization steps

Namelist input

cartesian cc

if false specification of atomic positions in lattice units, otherwise if true in scaled cartesian coordinates (cc=false)

Namelist kpt

div1

division along reciprocal lattice vector

div2

division along reciprocal lattice vector

div3

division along reciprocal lattice vector

kshift

shift mesh away from zone center if symmetry allowed

Namelist mix

alpha

mixing parameter

Namelist out

bsplot

band structure calculations (then need file bskpts and also the namelist &band

dosplot

calculate dos and generate dos plot files