#Structural optimisation

#ndtset 6    jdtset 1 2 3 4 5 6

#  ngkpt1  6  6  6
#  ngkpt2  8  8  8
#  ngkpt3 10 10 10
#  ngkpt4 12 12 12
#  ngkpt5 14 14 14
#  ngkpt6 16 16 16

  ngkpt  6  6  6   # In the present example, only this grid of k points is considered
                   # A full convergence study on k points should be done, see the above lines.

#Definition of the unit cell
#**********************************
   acell 3*1.053E+01
   rprim 0.0 0.5 0.5
         0.5 0.0 0.5
         0.5 0.5 0.0

#Definition of the atoms
#*********************
   natom 2
   ntypat 2
   znucl 13 33
   typat 1 2
   xred  0    0    0
         0.25 0.25 0.25
   ixc 3

#Definition of the scf procedure
#******************************
   nstep  100

#Definition of the plane wave basis
#************************************
   ecut  2.8
   ecutsm 0.5
   dilatmx 1.05

   nshiftk   4
   shiftk   0.5 0.5 0.5
            0.5 0.0 0.0
            0.0 0.5 0.0
            0.0 0.0 0.5

#Structural relaxation
#*********************
   ionmov 2
   optcell 2
   tolvrs 1.0d-15
   tolmxf 5.0d-6
   ntime 100



## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tnlo_1.out, tolnlines=  1, tolabs=  4.192e-06, tolrel=  3.000e-08, fld_options=-medium
#%% psp_files =  13al.pspnc, 33as.pspnc
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = Structural optimisation
#%%<END TEST_INFO>
