#   Bi-dimensional Mg; 1 special points, no symmetries,
#   treated like a semi-conductor. Impose interlayer distance, let
#   optimize in the plane.

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

# Atomic Structure
#-----------------
 acell  10.0  5.0  5.2
 natom  1
 ntypat  1
 rprim   1.0  0.0 0.0
         0.0  1.0 0.0
         0.0 -0.6 0.8
 typat  1
 xred  0.0 0.0 0.0
 znucl 12.0

# Structure Optimization
#-----------------------
 dilatmx 1.05
 ionmov 2
 ntime 15
 optcell 7
 tolmxf 5.d-6

# Other Variables
#----------------
 ecut 3
 ecutsm 1.0
 intxc 1
 kptopt 0
 kpt  0.0 0.0 0.0
 nband 1
 nkpt 1
 nline 3
 nstep 8
 nsym 1
 occopt  1
 toldfe  1.0d-10
 wtk 1*1

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/12mg.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t82.out, tolnlines = 1, tolabs = 2.000e-10, tolrel = 2.000e-10
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Mg bi-dimensional layer, 1 atom per unit cell. 
#%%   Start with deformed 2D hexagonal lattice,
#%%   optimize the lattice towards hexagonal, 
#%%   with conservation of inter-layer distance (optcell=7).
#%% topics = GeoOpt
#%%<END TEST_INFO>