#==========================================================================
# Argon FCC - Test of Van der Waals DFT-D2 (S. Grimme) dispersion potential
# Relaxation of unit cell
#
#                                                            M.T. Feb. 2012
#==========================================================================

#Van der Waals DFT-D2 activation
vdw_xc 5
#Van der Waals DFT-D2 tolerance
vdw_tol 1.e-8

#Unit cell description
#*********************
acell  3*12.
natom  1  ntypat 1
typat  1  znucl  18
nband  5
rprim  0.0  0.5  0.5
       0.5  0.0  0.5
       0.5  0.5  0.0
xred   3*0.0
ixc    11

#k-points and symetries
#**********************
kptopt  1
ngkpt   2 2 2
nshiftk 4
shiftk  0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
nsym    0

#Plane wave basis set
#********************
ecut   34.
ecutsm 0.5d0

#SCF procedure parameters
#************************
nstep     20
toldfe    1.d-6
diemac    4.0

#Relaxation procedure parameters
#*******************************
optcell 1
ionmov  3
ntime   10
dilatmx 1.05

#Miscelaneous
*************
prtden 0
prtwf  0
prteig 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "18ar.revpbe"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t10.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium 
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = 
#%% description = 
#%%   Argon FCC. Test the vdW-DFT-D2 (Grimme) semi-empirical potential.
#%% topics = vdw
#%%<END TEST_INFO>