# 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 ot 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
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t22.out, tolnlines = 7, tolabs = 3.0e-7, tolrel = 1.1e-3, fld_options = -easy
#%% psp_files = 1h.pspnc, 1h.pspnc
#%% [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!
#%%