# -----------------------------------------------------------------
# FCC Argon - Test of Van der Waals (DFT-D3) dispersion potential
# Test on the relaxation of unit cell + 3-body term potential
# -----------------------------------------------------------------

ecutsm 0.5
dilatmx 1.05
ecut 34
toldfe 1.0d-6
nstep 20
acell 3*12
rprim 0 0.5 0.5
      0.5 0 0.5
      0.5 0.5 0

nband 5
ntypat  1
znucl 18
natom 1
typat  1*1
xred
0 0.0 0.0

ngkpt   3*2
nshiftk 4
shiftk 0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5 
       0.5 0.5 0.5

diemac 4.0

ixc 11

# Activation of vdW DFT-D3
vdw_xc 6
vdw_tol 1d-10 # Tolerance on the pair-wise term
vdw_tol_3bt 1d-10 # Tolerance on the 3-body term

optcell 1
ionmov  3
ntime   5
tolmxf 1d-4

prtden 0
prtwf  0
prteig 0

## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t97.out, tolnlines = 9, tolabs = 5.0e-04, tolrel = 5.0e-04, fld_options = -easy
#%% psp_files = 18ar.revpbe
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = B. VAN TROEYE
#%% keywords = RELAXATION, VDW, DFT-D3, 3-BODY_TERM
#%% description = 
#%%   Relaxation of FCC Argon crystal with DFT-D3 dispersion correction
#%%   Both the pair-wise term and the 3-body term are included
#%%   In this test the following properties are thus tested: contribution
#%%   to the energy and to the stress of DFT-D3 including the 3-body term
#%% topics = vdw
#%%<END TEST_INFO>

