#! /bin/bash

$ADFBIN/quild << eor
Title Water test

Charge 0 16
Unrestricted

Geometry
End

QUILD
 mxgeo 150
 irestart 1
end

Atoms
`cat $SGE_O_WORKDIR/$REQNAME.angs`
End

Occupations smearq=0.0

ModifyStartPotential
 V   10 // 15
 Co  15 // 12
 Fe  15 // 12
End

SCF
 mix 0.02 0.05
 diis ok=0.01 cyc=20
 converge 1.0e-6 1.0e-4
 iterations 99
 oldscf
END

Relativistic Scalar ZORA

XC
 GGA S12g
END

BeckeGrid
  Quality VeryGood
End

BASIS
 type TZ2P
 core SMALL
END

endinput
eor
