# This is an input file for Al, with comments documenting the input.
# Lines beginning with '#' are comment lines.
# Version control
VERS LMF-6 LMASA-6 LM:7 ASA:7 FP:7
IO SHOW=f HELP=F VERBOS=31,30 WKP=F IACTIV=0
# Variable declarations used as input in other categories
# a is the lattice constant for Al, in a.u.
# nk number k-points divisions for BZ integrations
# dist parameter defining lattice shear; see SHEAR below
# bzj 0=> k-points include gamma; 1=> k-points offset from gamma; see BZJOB
# vol cell volume
# avw average WS radius
# rmt MT radius. It corresponds to about 0.6% sphere overlap for the
# undistorted case. lmf can handle up to about
# 10% overlaps with negligible loss in accuracy.
# gmax energy cutoff for specifying FT mesh
CONST a=7.606 da=0
nk=12 dist=0 bzj=1
vol=a^3/4 avw=(3/4/pi*vol)^(1/3) rmt=.91*avw
gmax=7
STRUC NBAS=1 NSPEC=1
ALAT=a PLAT= .0 .5 .5 .5 .0 .5 .5 .5 .0
# Use one the two following line with dist<>0 for a volume-conserving shear
# SHEAR=0 0 1 ... => tetragonal SHEAR=1 1 1 ... => trigonal
# SHEAR=0 0 1 1+dist
# SHEAR=1 1 1 1+dist
DALAT=da
SITE ATOM=A POS= 0 0 0
# KMXA defines the cutoff in the polynomial expansion of augmented basis functions.
# (If not specified, a default is chosen.) KMXA=4 is a rather strict cutoff.
# A= parameter defining radial mesh for tabulation of augmented w.f. and density
# EREF= reference energy, subtracted from the total energy.
# RSMG= smoothing radius used in electrostatics
# RFOCA=smoothing radius used in fitting core tails
# LFOCA=1=> frozen core with tails expanded into the interstitial
# 2=> frozen core with xc pot from tails treated in perturbation theory
# LMXA= l-cutoff for the basis function in augmentation spheres.
#
# RSMH,EH, RSMH2, EH2 below define the basis set.
# NB: the %const construct defines variables in a manner similar to the
# CONST category above. But variables defined with the %const or %var
# are defined for the preprocessor stages, and are cleared once the
# preprocessor is complete. See doc/input-file-style.txt
SPEC ATOM=A Z=13 R=rmt
KMXA=4
A=.025
EREF=-483.5463
# The following line is not needed since these are the defaults.
RSMG=.25*rmt RFOCA=0.4*rmt LFOCA=2 LMXA=2 LMX=2
% const rsm1=1.8 rsmd1=1.8 ed1=-.1
RSMH={rsm1},{rsm1},{rsmd1} EH=-.1,-.1,{ed1}
%ifdef bigbas
% const rsm2=1.8
RSMH2={rsm2},0,{rsmd1} EH2=-1,-1,-1
%endif
HAM FORCES=0 XCFUN=2 ELIND=-1 TOL=1e-6 NSPIN=1 REL=t QASA=0
# GMAX=gmax
FTMESH=10 10 10
% const hf=f
OPTIONS NSPIN=1 REL=t XCFUN=2 HF={hf}
BZ NKABC=nk BZJOB=bzj N.W=.002 NPTS=1001 SAVDOS=t
EF0=0 DELEF=.1 TETRA=t DOS=0-1 0+.5 METAL=2
% ifdef hf
NEVMX=-1
% endif
EWALD AS=2.0 TOL=1D-8 ALAT0=a NKRMX=600 NKDMX=600
ITER MIX=A3 CONV=1e-6 CONVC=1e-5 NIT=10