# NaCl molecule in a big box
# test of the berryphase with only 1 k-point, line of k-points and full k-point mesh
# this test does not work with gfortran 4.3.2 compiler


ndtset    3

#convergence parameters
ecut      10
nband     6
toldff    1.0d-8
nstep     10

#box
acell     20 10 10
rprim     1 0 0  0 1 0  0 0 1

#atoms
natom     2
ntypat    2
znucl     11 17
typat     1 2
xcart    -1.25  0.0 0.0
          1.25  0.0 0.0   Angstrom

#k-point mesh
#first dataset : only 1 k-point
kptopt1   1
ngkpt1     1 1 1
nshiftk1  1
shiftk1   0.0 0.0 0.0
prtdipole1 1          # print out dipole of molecule

#second dataset : line of k-points
kptopt2   1
ngkpt2    4 1 1

#third dataset : full mesh of k-points
kptopt3   1
ngkpt3    4 4 4
nshiftk3  1
shiftk3   0.5 0.5 0.5

# Berry phase calculation of the polarization
berryopt -1
rfdir 1 1 0  # there is polarisation in the first direction only ;
             # no meaning in computing the polarisation in the third direction for testing purpose.


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/11na.pspnc, PseudosTM_pwteter/17cl.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t06.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description = 
#%%   NaCl molecule in a big box.
#%%   Test of the computation of the polarisation with the routine berryphase_new,
#%%   for different k-point grids : only 1 k-point, a line of k-points, and a full mesh of k-points.
#%%   Results with acell 20 10 10 are : -9.727 C/m^2, -9.975 C/m^2, -9.503 C/m^2
#%%   multiplied by the volume (in a.u.), gives -19454, -19950, -19006
#%%   Test provided by S. Leroux
#%%   Going to bigger cells make these results converge to the same value :
#%%   Results with acell 30 20 20 are : -1.771 C/m^2, -1.746 C/m^2, -1.747 C/m^2
#%%   multiplied by the volume (in a.u.), gives -21252, -20952, -20964
#%%   Results with acell 40 20 20 are : -1.3167C/m^2, -1.3057C/m^2, -1.3062C/m^2
#%%   multiplied by the volume (in a.u.), gives -21067, -20891, -20899
#%%   Results with acell 50 20 20 are : -1.0502C/m^2, -1.0444C/m^2, -1.0450C/m^2
#%%   multiplied by the volume (in a.u.), gives -21004, -20888, -20900
#%%<END TEST_INFO>