#   SiH4 molecule, geometry optimisation with partially fixed atoms.

 acell 3*8
 ecut 8

 iatfix 1 4 5    # The Si atom is fixed at the origin, as well as H atoms, number 4 and 5
 iatfixy 2 3  # The y coordinate of H atoms number 2 and 3 is fixed
 iatfixz 2 3  # The z coordinate of H atoms number 2 and 3 is fixed
              # So, there are only two degrees of freedom :
              #   H atoms number 2 and 3 can move along x .

 intxc 1
 ionmov 1
 amu 2*1.0d0
 isecur -2
 kptopt 0

 kpt  0 0 0

 natfix 3
 natfixy 2
 natfixz 2

 natom  5 nband 4
 nkpt  1
 nline 5  nstep 25
 nsym  2 ntime 5  ntypat  2
 rprim   1.0 0.0 0.0  0.0 1.0 0.0  0.0 0.0 1.0
 symrel
       1  0  0    0  1  0    0  0  1
       1  0  0    0 -1  0    0  0  1
 tnons   6*0.0d0
 toldff 5.0d-6
 tolmxf 1.0d-4
 typat  1 2 2 2 2
 wtk   1
 xcart  0.0   0.0   0.0
        2.7   0.0   0.0
       -1.71  0.0   2.5
       -1.5   2.0   1.3
       -1.5  -2.0   1.3
 znucl 14.0  1.0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc, PseudosTM_pwteter/1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t86.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   SiH4 : molecular dynamics with partially constrained atomic positions.
#%%   1 special k-point, in a box 8x8x8 (too small), and 8Ha cut-off.
#%%   Test ionmov=1
#%%<END TEST_INFO>