# Heterojunction Si/Ge , to prepare data for macroave analysis

#Print density and potential
prtvhxc 1     prtden 1

#Definition of occupation numbers
occopt 4
nband 22

#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt  4 4 1
nshiftk 1
shiftk  0.5 0.5 0.0


#Definition of the unit cell
acell  4.8190801611E+00  4.8187974666E+00  3.5419271007E+01

#Definition of the atom types
ntypat 2
znucl 14 32

#Definition of the atoms
natom 8
typat 4*1 4*2
      xred    0.0000000000E+00  0.0000000000E+00  6.0148651472E-04
              5.0000000000E-01  0.0000000000E+00  1.2497186860E-01
              5.0000000000E-01  5.0000000000E-01  2.5002813139E-01
              0.0000000000E+00  5.0000000000E-01  3.7439851348E-01
              0.0000000000E+00  0.0000000000E+00  4.9976285433E-01
              5.0000000000E-01  0.0000000000E+00  6.2503776696E-01
              5.0000000000E-01  5.0000000000E-01  7.4996223303E-01
              0.0000000000E+00  5.0000000000E-01  8.7523714566E-01
chksymbreak 0

#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization

#Definition of the planewave basis set
ecut  5.0         # Maximal kinetic energy cut-off, in Hartree
ecutsm 1.0

#Definition of the SCF procedure
nstep 40          # Maximal number of SCF cycles
toldff 5.0d-5
diemac 20

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc, 32ge_lda.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t42.in, t43.in, t44.in, t45.in
#%% [files]
#%% files_to_test = t42.out, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00, fld_options=-easy
#%% [shell]
#%% post_commands = 
#%%   ww_cp t42o_VHXC t43_VHXC;
#%%   ww_cp t42o_VHXC t44_VHXC; 
#%%   ww_cp t42o_DEN  t45_DEN
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC
#%% description = 
#%%  Si/Ge heterojunction : 4 layer each. Output the density and potential.
#%%  Prepare the macroaverage analysis, see next tests.
#%%<END TEST_INFO>