$title supercell
$symmetry c1
$coord    file=coord
$periodic 3
$kpoints
  nkpoints 3 3 3
$lattice
 20.71592587  0.00000000  0.00000000
  0.00000000 20.71592587  0.00000000
  0.00000000  0.00000000 20.71592587
$riper
  pqmatdiag on
  pqsingtol  1.0d-7
  sigma      0.002
$scfconv   10
$atoms
si 1-64                                                                        \
   basis =si cry-SVP                                                           \
   jbas  =si universal
$basis    file=basis
$optimize
 internal   on
 redundant  on
 cartesian  off
 global     off
 basis      off
$rundimensions
   dim(fock,dens)=741472
   natoms=64
   nshell=512
   nbf(CAO)=1216
   dim(trafo[SAO<-->AO/CAO])=1344
   rhfshells=1
   nbf(AO)=1152
$scfmo   file=mos
$closed shells
 a       1-448                                  ( 2 )
$thize     0.10000000E-04
$thime        5
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$maxcor    500 MiB  per_core
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
   diag=default
$energy    file=energy
$grad    file=gradient
$forceapprox    file=forceapprox
$dft
   functional pbe
   gridsize   m4
$ricore    30000
$rij
$jbas    file=auxbasis
$marij
$last step     define
$scfdiis
  errvec=sFDs
$scfdamp start=1.500 step=0.100 min=0.100
$scforbitalshift automatic 0.2
$scfiterlimit 200
$end
