#   FCC Mg; 16 special points, no symmetries, treated like a semi-conductor

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

# Atomic Structure
#-----------------
 acell 3*8.5
 natom  1
 ntypat  1
 rprim   0  .51 .52
        .51  0  .53
        .52 .53  0
 typat  1
 xred  0.0 0.0 0.0
 znucl 12.0

# Structure Optimization
#-----------------------
 dilatmx 1.05
 ionmov 2
 optcell 3
 ntime 10
 tolmxf 5.d-6

# Other Variables
#----------------
 ecut 3
 ecutsm 1.0
 intxc 1
 kptopt 0
 kpt
   0.25000   0.25000   0.25000
   0.00000   0.00000   0.25000
   0.00000   0.25000   0.00000
   0.25000   0.00000   0.00000
   0.50000   0.50000   0.25000
   0.50000   0.25000   0.50000
   0.25000   0.50000   0.50000
   0.50000   0.25000   0.00000
   0.25000   0.00000   0.50000
   0.00000   0.50000   0.25000
   0.00000   0.25000   0.50000
   0.25000   0.50000   0.00000
   0.50000   0.00000   0.25000
   0.25000   0.25000  -0.25000
   0.25000  -0.25000   0.25000
  -0.25000   0.25000   0.25000
 nband 1
 nkpt 16
 nline 3
 nstep 8
 nsym 1
 occopt  1
 toldfe  1.0d-10
 wtk 16*1

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%  t81.out, tolnlines = 0, tolabs = 1.050e-11, tolrel = 2.000e-10
#%% [paral_info]
#%% max_nprocs = 16
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Mg crystal, 1 atom per unit cell. Start with deformed FCC lattice,
#%%   optimize the lattice towards FCC, with conservation of volume (optcell=3).
#%% topics = GeoOpt
#%%<END TEST_INFO>