# Crystalline AlAs : computation of the dense WFK
ndtset   3

# General input data for GS and WFK
ecut   3
nband  8

# Ground state
ngkpt1  4 4 4
nshiftk 1
shiftk  0.0 0.0 0.0

tolvrs1   1.0d-18
prtwf    1       # need GS wavefunctions for further runs
kptopt   1
prtden1  1
kptopt1   1      # Automatic generation of k points, taking
                 # into account the symmetry
# Dense WFK
iscf2 -2
getden2 1
ngkpt2 24 24 24
tolwfr2 1.0d-20

# Denser WFK for the double-grid
iscf3 -2
getden3 1
ngkpt3 48 48 48
tolwfr3 1.0d-20

#######################################################################
# Common input variables

# Definition of the unit cell
    acell   3*10.61         # This is equivalent to   10.61 10.61 10.61
    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   2         # There are two types of atom
    znucl   13 33     # 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, type 1 is the Aluminum,
                      # type 2 is the Arsenic.

# Definition of the atoms
    natom   2         # There are two atoms
    typat   1 2       # The first is of type 1 (Al), the second is of type 2 (As).
     xred   0.0  0.0  0.0
            0.25 0.25 0.25

# Exchange-correlation functional

      ixc   1             # LDA Teter Pade parametrization

# Definition of the SCF procedure
    nstep   25         # Maximal number of SCF cycles
   diemac   9.0        # Although this is not mandatory, it is worth to
                       # precondition the SCF cycle. The model dielectric
                       # function used as the standard preconditioner
                       # is described in the "dielng" input variable section.
                       # The dielectric constant of AlAs is smaller that the one of Si (=12).


 pp_dirpath "$ABI_PSPDIR"
 pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain =  teph4mob_1.in, teph4mob_2.in, teph4mob_3.in, teph4mob_4.in, teph4mob_5.in, teph4mob_6.in, teph4mob_7.in
#%% [files]
#%% files_to_test =
#%%   teph4mob_4.out, tolnlines= 57, tolabs=  3.000e-02, tolrel=  6.000e-03
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = G. Brunin, M. Giantomassi
#%% keywords = NC, DFPT, EPH
#%% description = Generation of WFK files on dense k-meshes to prepare mobility calculations
#%%<END TEST_INFO>