# Basic test for geometry optimization for the water molecule
# using different methods

ndtset  6

ionmov1 0   ! Ground state
ionmov2 1   ! Molecular Dynamics
ionmov3 2   ! Broyden
ionmov4 3   ! Broyden
ionmov5 8   ! Nose
ionmov6 9   ! Langevin

getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1

friction  0.0015         ! Friction coefficient
delayperm 200            ! try to commute every 200 steps (no effect here)
signperm  1              ! imc=1 favor alternation in permutation
mdtemp   300  10         ! initial  and final temp
vis       50

acell  3*20              ! cell size
dtion  100
ecut   10

natom  3
nstep  25
ntypat 2
toldff 1.0d-5
typat  1 1 2
znucl  1 8
ntime  10                ! 10 MD steps

xcart  
   2.45E+00  2.34E-01  0.0E+00
   2.34E-01  2.45E+00  0.0E+00
   3.14E-01  3.14E-01  0.0E+00

#natfix 1
#iatfix 3

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/1h.pspnc, PseudosTM_pwteter/8o.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t88.out, tolnlines = 50, tolabs = 2.000e-6, tolrel = 6.0e-3, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Basic test of geometry optimization for water
#%%   First computing the ground state of a close configuration
#%%   Uses 5 different methods to find the relaxed positions
#%% topics = MolecularDynamics, GeoOpt
#%%<END TEST_INFO>