@SET f094    0.9795861087155615099
@SET f096    0.98648482973218809544
@SET f098    0.99328838837926858307
@SET f100    1.0000000000000000000
@SET f102    1.0066227095601130159
@SET f104    1.0131594038201774399
@SET f106    1.0196128224222165137
@SET element Al
@SET q       q3
@SET a       4.04021*${f100}
@SET b       4.04021*${f100}
@SET c       4.04021*${f100}
@SET a_ref   4.04021*${f106}
@SET b_ref   4.04021*${f106}
@SET c_ref   4.04021*${f106}
@SET alpha   90.0
@SET beta    90.0
@SET gamma   90.0
@SET natom   4
@SET cutoff  200.0
@SET relcut  60.0
@SET t_elec  600.0
@SET ncell   1
@SET nkp     4
@SET xcf     PBE
@SET basis   DZVP-MOLOPT-SR-GTH
@SET bsfile  BASIS_MOLOPT

&GLOBAL
 PRINT_LEVEL medium
 PROJECT ${element}
 RUN_TYPE energy
&END GLOBAL

#&EXT_RESTART
# RESTART_FILE_NAME ${element}-1.restart
#&END EXT_RESTART

&FORCE_EVAL
 METHOD Quickstep
 &DFT
  BASIS_SET_FILE_NAME ${bsfile}
  POTENTIAL_FILE_NAME GTH_POTENTIALS
  &KPOINTS
   SCHEME MONKHORST-PACK ${nkp} ${nkp} ${nkp}
   SYMMETRY on
   EPS_GEO 1.0E-8
   FULL_GRID on
   VERBOSE on
   PARALLEL_GROUP_SIZE 0
  &END KPOINTS
  &MGRID
   CUTOFF [Ry] ${cutoff}
   NGRIDS 5
   RELATIVE_CUTOFF [Ry] ${relcut}
  &END MGRID
  &PRINT
   &DFT_CONTROL_PARAMETERS
   &END DFT_CONTROL_PARAMETERS
   &MO on
    EIGENVALUES
    NDIGITS 12
    OCCUPATION_NUMBERS
    &EACH
     QS_SCF 5
    &END EACH
   &END MO
  &END PRINT
  &QS
   EPS_DEFAULT 1.0E-10
   EXTRAPOLATION use_guess
   EXTRAPOLATION_ORDER 3
  &END QS
  &SCF
   ADDED_MOS ${ncell}*${ncell}*${ncell}*${natom}
   CHOLESKY inverse
   EPS_SCF 1.0E-8
   MAX_SCF 300
   SCF_GUESS atomic
   &DIAGONALIZATION on
    ALGORITHM STANDARD
   &END DIAGONALIZATION
   &MIXING on
    ALPHA 0.2
    BETA  1.5
    METHOD broyden_mixing
    NBUFFER 8
   &END MIXING
   &OT off
    MINIMIZER CG
    PRECONDITIONER FULL_SINGLE_INVERSE
   &END OT
   &OUTER_SCF off
    EPS_SCF 1.0E-7
    MAX_SCF 50
   &END OUTER_SCF
   &PRINT
    &RESTART off
     ADD_LAST NUMERIC
     BACKUP_COPIES 0
     &EACH
      QS_SCF 1
     &END EACH
    &END RESTART
   &END PRINT
   &SMEAR on
    METHOD FERMI_DIRAC
    ELECTRONIC_TEMPERATURE [K] ${t_elec}
   &END SMEAR
  &END SCF
  &XC
   &XC_FUNCTIONAL ${xcf}
   &END XC_FUNCTIONAL
  &END XC
 &END DFT
 &PRINT
  &GRID_INFORMATION off
  &END GRID_INFORMATION
 &END PRINT
 &SUBSYS
  &CELL
   ABC [angstrom] ${a} ${b} ${c}
   ALPHA_BETA_GAMMA [deg] ${alpha} ${beta} ${gamma}
   MULTIPLE_UNIT_CELL ${ncell} ${ncell} ${ncell}
   &CELL_REF
    ABC [angstrom] ${a_ref} ${b_ref} ${c_ref}
    ALPHA_BETA_GAMMA [deg] ${alpha} ${beta} ${gamma}
    MULTIPLE_UNIT_CELL ${ncell} ${ncell} ${ncell}
   &END CELL_REF
  &END CELL
  &COORD
   SCALED
   ${element} 0    0    0
   ${element} 0    1/2  1/2
   ${element} 1/2  0    1/2
   ${element} 1/2  1/2  0
  &END COORD
  &KIND ${element}
   BASIS_SET ${basis}
   POTENTIAL GTH-${xcf}-${q}
  &END KIND
  &PRINT
   &ATOMIC_COORDINATES off
   &END ATOMIC_COORDINATES
   &CELL
   &END CELL
   &KINDS
    BASIS_SET
    POTENTIAL
   &END KINDS
   &MOLECULES off
   &END MOLECULES
   &SYMMETRY
   &END SYMMETRY
  &END PRINT
  &TOPOLOGY
   CONNECTIVITY off
   MULTIPLE_UNIT_CELL ${ncell} ${ncell} ${ncell}
  &END TOPOLOGY
 &END SUBSYS
&END FORCE_EVAL
