# LiH molecule. Use spatial chemical potential to orient the molecule.
#

ndtset 2

#In the second dataset, test the following chemical potential : 
#in the relevant zone, the potential in linear,
#pulling the Li towards -z, and pushing the H towards +z.
#Because the two chemical potentials balance each other, there is no net force on the system. 
#So, there is a stable geometry.
nzchempot2  2
chempot2   -0.2 -0.01 0.05  #This is for the Li atom, defines the chemical potential at zred=-0.2
            0.2  0.01 0.05  #This is for the Li atom, defines the chemical potential at zred= 0.2

           -0.2  0.01 -0.05  #This is for the H atom, defines the chemical potential at zred=-0.2
            0.2 -0.01 -0.05  #This is for the H atom, defines the chemical potential at zred= 0.2
ionmov2     2    #Broyden algorithm does not work well. This is to be fixed ...
dtion2      10
ntime2      50   #Need much more time steps to converge
pawovlp2    30 


#Start with molecule aligned with z, the molecule is slightly stretched.

xcart     -1.5 0.0 0.0
           1.5 0.0 0.0

# Common data
nband   2

acell  10 10 10

ecut      10.0 

natom     2
znucl     3 1  
ntypat    2
typat     1 2

ngkpt     1 1 1

ionmov  2
ntime   10
tolmxf  1.0d-5
tolrff  1.d-2

diemac    1.0    diemix 0.5d0
nstep 10


 pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
 pseudos "3li.1.hgh, 1h.1.hgh"
## At present, the tolerances are MUCH too large. Should be fixed !!
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t31.out, tolnlines=   7,   tolabs=  1.1e-02,      tolrel= 5.0e-04, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze 
#%% description = 
#%%    LiH molecule
#%%    test the use of spatial chemical potential. The molecule starts aligned along the x direction,
#%%    while the Li chemical potential pulls the Li nucleus toward -z, and the H chemical potential 
#%%    pushes the H nucleus toward +z. See whether the optimization runs properly.
#%%<END TEST_INFO>