# 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 fermi=f w=.005 OPTIONS NSPIN=1 REL=t XCFUN=2 HF={hf} BZ NKABC=nk BZJOB=bzj %ifdef fermi TETRA=0 N=-1 W={w} %endif 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