# Finite electric field calculation of alas at clamped atomic positions
# (M. Veithen, 04.5.2005)

#Definition de la maille elementaire
#**********************************
   acell 3*10.6395177524329601
   rprim 0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0

#Definition des atomes
#*********************
   natom 2
   ntypat 2
   znucl 13 33
   typat 1 2
   ixc 3
   xred  0.00  0.00  0.00
         0.25  0.25  0.25

#Definition de la procedure scf
#******************************
   iscf 5
   nstep 100
   nband 4


#Definition de la base d'ondes planes
#************************************
   ecut  2.8
   ecutsm 0.5
   dilatmx 1.05
   kptopt 1
   ngkpt 6 6 6
   nshiftk 4
   shiftk 0.5 0.5 0.5
          0.5 0.0 0.0
          0.0 0.5 0.0
          0.0 0.0 0.5
   toldfe 1.0d-12

# Relaxation of atomic positions
#*******************************
   optcell 0
   ionmov 2
   tolmxf 1.0d-5
   ntime 100

#ndtset  11
 ndtset   3
jdtset  11
        21  # 22  23  24  25  # The additional 8 values of the field have been suppressed to spare CPU time
        31  # 32  33  34  35

berryopt11 -1       rfdir11    1 1 1

berryopt21  4       efield21   0.0001  0.0001  0.0001    getwfk21  11
berryopt22  4       efield22   0.0002  0.0002  0.0002    getwfk22  21
berryopt23  4       efield23   0.0003  0.0003  0.0003    getwfk23  22
berryopt24  4       efield24   0.0004  0.0004  0.0004    getwfk24  23
berryopt25  4       efield25   0.0005  0.0005  0.0005    getwfk25  24

berryopt31  4       efield31  -0.0001 -0.0001 -0.0001    getwfk31  11
berryopt32  4       efield32  -0.0002 -0.0002 -0.0002    getwfk32  31
berryopt33  4       efield33  -0.0003 -0.0003 -0.0003    getwfk33  32
berryopt34  4       efield34  -0.0004 -0.0004 -0.0004    getwfk34  33
berryopt35  4       efield35  -0.0005 -0.0005 -0.0005    getwfk35  34


nbdbuf 0