# Au chain
# Dataset 1: SCF calculation for the gold chain
# Dataset 2: Non-SCF calculation of a grid covering the whole BZ
#            At the end the transfer file for the WanT is created
#
ndtset 2

##############################################
prtden1 1
#Definition of the k-point grid

kptopt1 1          # Option for the automatic generation of k points
ngkpt1 1 1 8       #
nshiftk1 1         #
shiftk1 0.0 0.0  0.5



#Definition of the SCF procedure
nstep1 35          # Maximal number of SCF cycles
toldfe1 1.0d-6     # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)

###############################################
#Definition of the k-point grid
getden2 -1
iscf2 -2
kptopt2 -1          # Option for the generation of k points uniform distributed
ndivk2 3            # into the whole BZ, including the gamma point
kptbounds2  0 0 0
           0 0 0.75
istwfk2 4*1

#Definition of the SCF procedure
nstep2 25
tolwfr2 1.0d-12

prtwant2 1   #  Option for the generation of the WanT transfer file
##############################################################
#Definition of occupation numbers
occopt 4
tsmear 0.05
nband  10

#Definition of the unit cell
acell 3*20           # This is equivalent to  20 20 20 BOHR
rprim  1.0  0.0  0.0   #
       0.0  1.0  0.0
       0.0  0.0  0.2362


#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 79          # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond

#Definition of the atoms
natom 1           # There is only one atom per cell
typat 1           # This atom is of type 1, that is, Gold
xred   0.0  0.0  0.00     # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom

#Definition of the planewave basis set
ecut 3       # Maximal kinetic energy cut-off, in Hartree


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/79au.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t89.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = C. Morari
#%% keywords =  WanT
#%% description = 
#%%   Au linear chain. Test the output of a launch.dat file for WanT
#%%   Note: the file that is produced is not tested,
#%%   Only the usual output file of ABINIT.
#%%   Want output does not support MPI with ncpus > 1.
#%%<END TEST_INFO>