# Crystalline diamond : computation of the total energy
#

ndtset 2       

#Definition of the unit cell
acell 3*10.217         # Data from PRB 48, 5058
rprim  0.0  0.5  0.5   # In tutorials 1 and 2, these primitive vectors 
       0.5  0.0  0.5   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1 
       0.5  0.5  0.0   # that is, the default.

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 14          # 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
                  # to the type(s) of atom. Here, the only type is Silicon.
                         

#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Silicon.
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/4  1/4  1/4  # Triplet giving the REDUCED coordinate of atom 2.
                  # Note the use of fractions (remember the limited 
                  # interpreter capabilities of ABINIT)

#Definition of the planewave basis set
ecut  20.0         # Maximal kinetic energy cut-off, in Hartree
pawecutdg 30.0
nband 8
occopt 7
ixc 7
tsmear 0.005
#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt 3 3 3       # This is a 2x2x2 grid based on the primitive vectors
nshiftk 1         # of the reciprocal space 
shiftk 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 50          # Maximal number of SCF cycles
toldfe 1.0d-7    # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total energy 
                  # differ by less than toldfe (in Hartree) 
diemac 12.0  
prtvol 2
ldaminushalf2 1


 pp_dirpath "$ABI_PSPDIR"
 pseudos "Si_KJ_mod.xml"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t32.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = F. Jollet 
#%% keywords = PAW
#%% description = 
#%%    test the use of LDA-1/2 on silicon. 
#%% topics = LDAminushalf
#%%<END TEST_INFO>