# Test for ionmov = 25 - hybrid Monte Carlo sampling
# bcc Fe, low ecut, coarse kpt grid

  chksymbreak 0
  nsym    1

  ntypat  1
  natom   2
  znucl   26
  typat   2*1
  acell   3*5.42
  rprim   1.0  0.0  0.0
          0.0  1.0  0.0
          0.0  0.0  1.0
  xred    0.0000000000E+00  4.7299432674E-02  2.8356625537E-03
          5.0000000000E-01  5.0270056733E-01  5.1716433745E-01

  prtden   0
  iscf     7
  toldfe   1.0d-10
  nstep    10      # This is to improve the portability in the automatic testing

  nband   20
  ecut    20.0
  tsmear  0.01
  occopt  3

  ionmov  25       # HMC sampling (NVT ensemble)
  mdtemp  300 300  # Starting and final temperature values
  hmctt   3        # number of steps per MC trial trajectory
  dtion   250      # md step magnitude in a.u.
  optcell 0        # no optimization of cell geometry 
  hmcsst  0        # number of strain steps (optimization of unit cell geometry)
  ntime   4        # number of HMC sweeps

  kptopt   1
  ngkpt    2 2 2
  nshiftk  1
  shiftk   0.0  0.0  0.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/26fe.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t34.out, tolnlines = 4, tolabs = 0.001, tolrel = 0.001, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = S. PROKHORENKO
#%% keywords = MD,MC,Monte Carlo
#%% description = 
#%%   Hybrid Monte Carlo Sampling for NVT ensemble   
#%% topics = MolecularDynamics
#%%<END TEST_INFO>