HEADER    Fe, cubic body-centred 
VERS      LMASA-47 
IO        VERBOS=40 HELP=F WKP=F IACTIV=F ERRTOL=2 OUTPUT=* ERR=* 
SYMGRP    NGEN=3 GENGRP=I R4X R3D 
          SPCGRP=Im-3m USESYM=F 
STRUC     ALAT=5.4169021 
          PLAT=-.5 0.5 0.5 
               0.5 -.5 0.5 
               0.5 0.5 -.5 FIXLAT=T 
DIM       NBAS=1 NCLASS=1 NL=3 LDIM=9 IDIM=0 NSYMOP=48 NKP=413 
OPTIONS   NSPIN=2 REL=T CCOR=T NONLOC=F NRXC=1 NRMIX=2 CORDRD=F 
          NITATOM=30 CHARGE=F FATBAND=F AFM=F SEWALD=F FS=F 
          CARTESIAN=T WRIBAS=F Q=---- COHP=T IREP=F RMES=F BEGBND=0 
          ENDBND=0 
CLASS     ATOM=Fe Z=26 R=2.66713369 LMX=2 CONF=4 4 3 4 IDXDN=1 1 1 
SITE      ATOM=Fe POS=0 0 0 
SCALE     SCLWSR=T OMMAX1=.16 .18 .20 OMMAX2=.40 .45 .50 
STR       KAPPA2=0 RMAXS=3.8 NDIMIN=0 NOCALC=F IALPHA=0 
          DOWATS=F DELTR=.1 LMAXW=8 
          ATOM=Fe SIGMA=.7 .7 .7 
START     NIT=30 BROY=T WC=-1 NMIX=1 BETA=.5 
          FREE=F CNVG=.00001 CNVGET=.00001 BEGMOM=T CNTROL=T 
          EFERMI=-.0856831 VMTZ=-.79526307 
          ATOM=Fe  P=4.66953420 4.42509863 3.68051376 
                     4.66418721 4.40335148 3.86664340 
                   Q=0.32813415 -.00610405 0.00487259 
                     0.42086558 -.00373186 0.00564149 
                     2.13128767 0.00473415 0.01023256 
                     0.31557213 -.00780414 0.00530755 
                     0.36672695 -.00580530 0.00502723 
                     4.43741257 0.01733486 0.04454202 
              enu   =-.42620460 -.25476791 -.20220805 
                     -.46657091 -.32310201 -.23503188 
              c     =-.26199467 0.75491011 -.05682882 
                     -.29578346 0.71972535 -.21121575 
              sqrdel=-.43411617 0.41633276 0.12982412 
                     -.43028814 0.41423861 0.11559789 
              p     =0.03883547 0.02354482 1.24802587 
                     0.04026620 0.02362646 1.70331964 
              gamma =0.42988734 0.11509975 0.00434920 
                     0.42934891 0.11507372 -.00167904 
CHARGE    LMTODAT=T ELF=F ADDCOR=F SPINDENS=F CHARWIN=F EMIN=-2 EMAX=2 
          UNOCCUP=F 
PLOT      ORIGIN=0 0 0 
              R1=1 0 0 NDELR1=12 
              R2=0 1 0 NDELR2=12 
              R3=0 0 1 NDELR3=12 
          FORMAT=1 
BZ        NKABC=24 24 24 TETRA=T METAL=T TOL=.000001 
          N=0 W=.005 RANGE=5 NPTS=1001 
EWALD     NKDMX=250 AS=2 TOL=.000001 
RHOFIT    FIT=F KAPPA2=0 RMAXS=3.5 OUTPUT=5 
          ATOM=Fe LMXRHO=2 SIGMA=.7 .7 .7 
SCELL     PLAT=-.5 0.5 0.5 
               0.5 -.5 0.5 
               0.5 0.5 -.5 EQUIV=T 
HARTREE   BEGATOM=T LT1=2 LT2=2 LT3=2 
DOS       NOPTS=801 EMIN=-.8 EMAX=2.5 
SYML      NQ=30 Q1=0.0 0.0 0.0 LAB1=G 
                Q2=0.5 0.5 0.0 LAB2=N 
          NQ=20 Q1=0.5 0.5 0.0 LAB1=N 
                Q2=0.5 0.5 0.5 LAB2=P 
          NQ=35 Q1=0.5 0.5 0.5 LAB1=P 
                Q2=0.0 0.0 0.0 LAB2=G 
          NQ=40 Q1=0.0 0.0 0.0 LAB1=G 
                Q2=0.0 1.0 0.0 LAB2=H 
          NQ=30 Q1=0.0 1.0 0.0 LAB1=H 
                Q2=0.5 0.5 0.0 LAB2=N 
FINDES    RMINES=.9 RMAXES=4 NRXYZ=24 24 24 
COHP      ONLY_H=F f(N(E))=F WGAUSS=5 
          CLASS1=1 CLASS2=1 DIMIN=.5 DIMAX=4.75 
