#   HCP Mg; optimization of the two cell parameters.

 ndtset 7

#First dataset : optimisation of volume only
 optcell1 1

#Second dataset : full optimisation
 optcell2 2

#Third dataset : constant-volume optimisation
 optcell3 3

#Fourth dataset : optimize c
 optcell4 6

#Fifth dataset : optimize a
 optcell5 9

#Sixth dataset : full optimisation, insufficient dilatmx, but use chkdilatmx=0  => will perform the optimization
 optcell6 2
 dilatmx6 1.01
 chkdilatmx6 0

#Seventh dataset : full optimisation, but insufficient dilatmx => will stop
 optcell7 2
 dilatmx7 1.01
#Actually, stop before the dilatmx condition is violated three times.
 ntime7 4


#Common data
 acell  2*5.8d0 9.4d0
 rprim  1        0        0
       -0.5   sqrt(0.75)  0    # This is to test the use of sqrt
        0        0        1

 dilatmx 1.10
 ecut 3
 ecutsm 1.0
 ionmov 2

 natom  2

 kptopt 1
 ngkpt 4 4 2
 shiftk 0 0 0.5

 nstep 8
 ntime 15
 ntypat  1
 occopt  4

 toldfe  1.0d-10
 tolmxf 5.d-6
 typat  2*1
 xred  1/3
       2/3
       0.25

       2/3
       1/3
       0.75

 znucl 12.0


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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t42.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Magnesium HCP. Optimize the cell volume and shape using different constraints.
#%%   Checks whether the stresses are symmetric, and whether the optimisation algorithm does
#%%   not break the symmetry.
#%%   Also checks the possibility to disable the stop after violation of the condition related to dilatmx.
#%%   This is done in dataset 6. The optimization delivers acell values slightly different from those of dataset 2.
#%% topics = GeoOpt
#%%<END TEST_INFO>