5.

1 atoms
nspecies number of species integer 0
spfname(i) species filename for species I string -
natoms(i) number of atoms for species I integer -
atposl(j,i) atomic position in lattice coordinates for atom j real(3) -
bfcmt(j,i) muffin-tin external magnetic field in Cartesian coordinates for atom j real(3) -
efines t!e atomic species as "ell as t!eir positions in t!e unit cell and t!e external magnetic field
applied t!roug!out t!e muffin-tin.
#!ese fields are used to brea$ spin s%mmetr% and s!ould be considered infinitesimal as t!e% do not
contribute directl% to t!e total energ%.
Collinear calculations are more efficient if t!e field is applied in t!e &-direction.
'ne could, for example, set up an anti-ferromagnetic cr%stal b% pointing t!e field on one atom in t!e
positi(e &-direction and in t!e opposite direction on anot!er atom.
If molecule is .true. t!en t!e atomic positions are assumed to be in Cartesian coordinates.
)ee also sppat!, bfieldc and molecule.
5.5 a(ec
a(ec(1) first lattice (ector real(3) (1.0, 0.0, 0.0)
a(ec(*) second lattice (ector real(3) (0.0, 1.0, 0.0)
a(ec(3) t!ird lattice (ector real(3) (0.0, 0.0, 1.0)
+attice (ectors of t!e cr%stal in atomic units (,o!r).
5.-. nempt%
nempt% t!e number of empt% states per atom and spin real /.0
efines t!e number of eigenstates be%ond t!at re0uired for c!arge neutralit%.
1!en running metals it is not $no"n a priori !o" man% states "ill be belo" t!e 2ermi energ% for eac!
$-point.
)etting nempt% greater t!an &ero allo"s t!e additional states to act as a buffer in suc! cases.
2urt!ermore, magnetic calculations use t!e first-(ariational eigenstates as a basis for setting up t!e
second-(ariational 3amiltonian, and t!us nempt% "ill determine t!e si&e of t!is basis set.
Con(ergence "it! respect to t!is 0uantit% s!ould be c!ec$ed.
5.40 ngrid$
ngrid$ t!e $-point mes! si&es integer(3) (1, 1, 1)
#!e $-(ectors are generated using
"!ere i5j runs from 0 to n5j 6 1 and 0 7 (5j 8 1 for j 9 1, *, 3.
#!e (ector ( is gi(en b% t!e (ariable ($loff.
)ee also reduce$.
5.:0 plot1d
n(p1d number of (ertices integer *
npp1d number of plotting points integer *00
((lp1d(i) lattice coordinates for (ertex I real(3) (0.0, 0.0, 0.0) ; (1.0, 1.0, 1.0)
efines t!e pat! in eit!er real or reciprocal space along "!ic! t!e 1 plot is to be produced.
#!e user s!ould pro(ide n(p1d (ertices in lattice coordinates.
5.101 sppat!
sppat! pat! "!ere t!e species files can be found string null
<ote t!at t!e for"ard slas! = at t!e end of t!e pat! must be included.
5.105 tas$s
tas$(i) t!e it! tas$ integer 61
> list of tas$s for t!e code to perform se0uentiall%.
#!e list s!ould be terminated "it! a blan$ line.
?ac! tas$ !as an associated integer as follo"s@
-1 1rite out t!e (ersion number of t!e code.
0 Around state run starting from t!e atomic densities.
10 #otal, partial and interstitial densit% of states (')).
5.1** "plot
n"plot number of fre0uenc%=energ% points in t!e ') or optics plot integer 500
ngr$f fine $-point grid si&e used for integrating functions in t!e ,rillouin &one integer 100
ns"plot le(el of smoot!ing applied to ')=optics output integer 1
"plot fre0uenc%=energ% "indo" for t!e ') or optics plot real(*) (60.5, 0.5)
') and optics plots re0uire integrals of t!e $ind
#!ese are calculated b% first interpolating t!e functions e($) and f ($) "it! t!e trilinear met!od on a
muc! finer mes! "!ose si&e is determined b% ngr$f.
#!en t!e B-dependent !istogram of t!e integrand is accumulated o(er t!e fine mes!.
If t!e output function is nois% t!en eit!er ngr$f s!ould be increased or n"plot decreased.
>lternati(el%, t!e output function can be artificiall% smoot!ed up to a le(el gi(en b% ns"plot.
#!is is t!e number of successi(e 3-point a(erages to be applied to t!e function g.