# H2 molecule, in a somewhat small box.
# Computation of transition path between two local minima of the geometry space.

 ndtset 5

 ionmov1 0   # Simply compute the energies without relaxation
 ionmov2 3   # Here, full relaxation ... to each local minimum

#Dataset   3
 ionmov3   3      # Find the transition path by constraining the x coordinate of the second atom
 nconeq3   1
 natcon3   1
 iatcon3   2
 wtatcon3  1 0 0

#Dataset   4
 ionmov4   3      # Find the transition path by constraining the x coordinate of the second atom
 nconeq4   1
 natcon4   1
 iatcon4   2
 wtatcon4  1 0 0

 dynimage4  0 4*1 0   # Will do relaxation only for the four internal images

#Dataset   5
 getxred5 -1   # Perform a linear interpolation from previously computed images
 nimage5   11
 ionmov5   3
 nconeq5   1  # Find the transition path by constraining the x coordinate of the second atom
 natcon5   1
 iatcon5   2
 wtatcon5  1 0 0
 dynimage5  0 9*1 0   # Will do relaxation only for the nine internal images


 nimage    6
  xcart         3*0d0              3*0.766911
  xcart_lastimg 3*0d0     2.233089 2*0.766911

#Common data
 acell  3*3.0d0
 ecut 15.0d0
 ecutsm 0.5d0
 natom  2
 nband  1
 nstep 20
 ntypat  2
 toldff  2.0d-6
 typat  1 2  # Treat the two atoms as inequivalent, in order to be able to fix the position of one of them, and not the other.
 znucl 1 1

 kptopt 1
 ngkpt 4 4 4

 ntime 20
 tolmxf 2.0d-5
 natfix 1
 iatfix 1

 pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
 pseudos "1h.pspnc, 1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t22.out, tolnlines = 7, tolabs = 3.0e-7, tolrel = 1.1e-3, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Hydrogen diatomic molecule in a cell, close to BCC.
#%%   One hydrogen atom is at the origin. The other lies initially
#%%   along the 1 1 1 direction, at a distance close to the one of the free dimer distance.
#%%   The final position is the mirror with respect to the plane perpendicular to x, passing at 1/2 0 0 .
#%%   The cell parameter is less than twice the H2 interatomic distance, so that the transition
#%%   path come close to the x axis, although it never reaches it (the closest being in the
#%%   mirror plane).
#%%   Test the images : 6 images, exploring the transition path by a simple algorithm.
#%%   MG: Does it work in parallel. I tried 2 CPUs and the run get stuck!
#%%<END TEST_INFO>