#   Mg crystal; 16 special points, no symmetries, treated like a semi-conductor
#   rprim are distorted from FCC, that must be recovered at the end of the run.
#   Also test restartxf==-1 and get variables

# DATASET configuration
#----------------------
 ndtset 3
 restartxf  -1

# 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
#-----------------------
 ntime 5
 dilatmx 1.05
 ionmov 2
 optcell 2
 tolmxf 5.d-6

# Other Variables
#----------------

 getxred -1
 getwfk -1
 getcell -1

#Dataset 2 is a simple restart


#Dataset 3 target a non-zero stress tensor
 strtarget3  0.00003d0 0.00000d0  -0.00005d0
             0.00002d0 0.00004d0  -0.00001d0
 ntime3     30

 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 =
#%%  t80.out, tolnlines = 60, tolabs = 6.0e-6, tolrel = 0.045
#%% [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 (optcell=2).
#%%   Also test the output of the HIST.nc file (restartxf==-1)
#%% topics = GeoOpt
#%%<END TEST_INFO>