#########################################################
# Silane SiH4
#########################################################

ndtset 2

#########################################################
# First dataset: SCF
#########################################################
  nstep1 200
 tolvrs1 1.0d-10
 kptopt1 1        # Option for the automatic generation of k points
 kptrlen1  20
 istwfk1 1      #Controls the form of the wavefunctions     
 diemac 2 
 prtden1 1   getden1 0   getwfk1 0    # Usual file handling data


#########################################################
# Second: Wannier90 
#########################################################
     iscf2 -2      #non self-consistent field calculation 
    nstep2 0       # zero steps, it will just read the previous wave function  
   tolwfr2 1.e-20  #dummy here
   getwfk2 1       # Get wavefunction of dataset 1
   getden2 1       # Get density file of dataset 1
   istwfk2 8*1     # Controls the form of the wavefunctions
   kptopt2 3       # Option for the automatic generation of k points
    nband2 4
#wannier90 related variables
  prtwant2 2      # keyword for a wannier90 calculation
w90prtunk2 1      # print UNK files
w90iniprj2 2      # initial projections are defined in wannier90.win

#########################################################
# Data common to all datasets
#########################################################

#kpoint grid
  ngkpt2 2 2 2     # 2*2*2 kpoints in the full Brillouin zone
                   # we need a homogeneous grid to get the Wannier functions
                   #
nshiftk2 1         
 shiftk2 0.0 0.0 0.0

#Definition of the unit cell
#Molecule: 9.36 in x, 7.0104 in and 0.1 in z (Bohrs)
acell 12 12 12  #12 Bohrs
rprim  1.0  0.0  0.0
       0.0  1.0  0.0
       0.0  0.0  1.0

#Definition of the atom types
ntypat 2 
znucl 14 1

# enforce calculation of forces at each SCF step
 optforces 1

#Definition of the atoms
natom 5
typat 1 2 2 2 2
xcart
    0.00000000E+00    0.00000000E+00    0.00000000E+00
    0.19965920E+01    0.19965920E+01    0.19965920E+01
    0.19965920E+01   -0.19965920E+01   -0.19965920E+01
   -0.19965920E+01    0.19965920E+01   -0.19965920E+01
   -0.19965920E+01   -0.19965920E+01    0.19965920E+01


#Definition of the planewave basis set
ecut  8       # Maximal kinetic energy cut-off, in Hartree
              # This is too low too



 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc, PseudosTM_pwteter/1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [shell]
#%% pre_commands = 
#%%    iw_cp tw90_3o_DS2_w90.win tw90_3o_DS2_w90.win
#%% [files]
#%% files_to_test = 
#%%  tw90_3.out,  tolnlines=   12,   tolabs=  3.00e-04,   tolrel=  2.00e-02, fld_options = -medium
#%% extra_inputs = 
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC
#%% description = Silane SiH4. Generation of Wannier functions via Wannier90 code.
#%%<END TEST_INFO>