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

ndtset 2

 neb_algo1 0
 neb_algo2 1

ntimimage 15
nimage 6
imgmov 5
chksymbreak 0
fxcartfactor 5.0
tolimg 1.d-5

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

natfix 1
iatfix 1

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

#This is to save memory and prevent density history storage
 densfor_pred 1

 mep_solver  0
 mep_mxstep 100.

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t26.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
#%% [paral_info]
#%% max_nprocs = 20
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NEB
#%% description = 
#%%   Hydrogen diatomic molecule in a cell, close to BCC
#%%   Test the NEB method : 6 images, exploring the transition
#%%   path. Similar to test 22 (but with NEB).
#%%   First dataset with neb_algo=0 (original NEB method), and second dataset with neb_algo=1 (improved tangent).
#%% topics = TransPath
#%%<END TEST_INFO>