# Hydrogen diatomic molecule --broyden minimization. acell much too small.
# Test cell size optimisation along one direction, together with
# atomic distance relaxation.

# DATASET configuration
#----------------------

# Atomic Structure
#-----------------
 acell  3.2 5.0 5.0
 natom  2
 ntypat  1
 typat  2*1
 rprim 1 0 0
       0 1 0
       0 0 1
 xcart  -0.385 0  0
         0.385  0 0   Angstrom
 znucl  1.0

# Structure Optimization
#-----------------------
 dilatmx 1.05
 optcell 4
 ionmov 2
 ntime 15
 tolmxf 5.0d-5

# Other Variables
#----------------
 ecut 8.5
 ecutsm 0.5
 diemac 1.0d0
 diemix 0.5d0
 kptopt 0
 kpt   3*0.25
 nband 1
 nkpt 1
 nline 3
 nstep 7
 nsym 8
 occopt 1
 symrel  1  0  0   0  1  0   0  0  1
        -1  0  0   0  1  0   0  0  1
         1  0  0   0 -1  0   0  0  1
        -1  0  0   0 -1  0   0  0  1
         1  0  0   0  1  0   0  0 -1
        -1  0  0   0  1  0   0  0 -1
         1  0  0   0 -1  0   0  0 -1
        -1  0  0   0 -1  0   0  0 -1
 tnons 24*0
 toldff 1.0d-6
 wtk  1

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%  t79.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   H2 molecule in a cell of variable size along the H2 chain => H polymer.
#%%   Optimization of cell size and atomic distances (optcell=4).
#%% topics = GeoOpt
#%%<END TEST_INFO>