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

#Definition of the elementary cell
#*********************************
   acell 3*10.53
   rprim 0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0

#Definition of the atoms
#***********************
   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 of the SCF procedure
#*******************************
   nstep 10
   nband 4
   nbdbuf 0


#Definition of the plane wave basis set
#**************************************
   ecut  2.8
   ecutsm 0.5
   dilatmx 1.05
   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
   toldff 1.0d-7   # Tolerance is very strict, for portability reasons


# ndtset  11
                                                                                
berryopt  6
dfield  0.12 0.12 0.12 
efield  0.001 0.001 0.001 
ddamp 0.05
maxestep  0.001

           tolmxf      5.0e-5
          optcell           2
            ntime      4
           ionmov           2

polcen  1 1 1





 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/13al.pspnc, PseudosTM_pwteter/33as.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tsv6_126.out, tolnlines=  4, tolabs=  3.000e-02, tolrel=  2.000e-01, fld_options=-ridiculous
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% description = 
#%%   AlAs case, to test the "polcen" in finite reduced electric field calculation. 
#%%   (XG120616 : tranferred to tests/seq)
#%%<END TEST_INFO>