# Test NOSE and LANGEVIN for 2 atoms of Ge in LDA
# The initial temperature 1000K 
# will be set by random velocities
# 10 MD steps with decreasing T to 500K
# dtion = 200

ndtset  3

ionmov1 0

ionmov2     8          !8 is nose
getwfk2     1
noseinert2  100001     !nose thermostat inertia 
                       !(Slightly different from default value)

ionmov3     9          !9 is Langevin
mdwall3     1.0        !forbidden border 1 bohr on each side of the cell
                       !This option is useful for clusters, not for liquids (set to -10000 for no effect)
friction3  0.0015      !friction coefficient
delayperm3 200000      !try to commute every 200000 steps (no effect here)
signperm3  1           !imc=1 favor alternation in permutation
getwfk3    1

# FOR ALL DATASETS

acell   3*8.000        !cell size
amu     72.59          !reduced masses, actual 69.723  14.0067
diemac  1.0d0
diemix  0.333d0
dtion   200

ecut    4

ixc     7

kptopt  0

kpt     3*0.00
natom   2
nband   6
nkpt    1
nline   10

occopt  3
tsmear  0.002

nstep   50
nsym    1

ntypat  1
symrel  1  0  0
        0  1  0
        0  0  1
tnons   3*0.0D0
tolvrs  1.0d-5         !typical convergence criteria for dynamics simulatio
typat   1 1
wtk     1
znucl   32

ntime   10             !10 MD steps
mdtemp  1000  500      !initial and final temp

xcart   2.000d0  4.000d0   4.000d0
        6.590d0  4.000d0   4.000d0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "32ge_lda.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t87.out, tolnlines = 0, tolabs = 6.000e-10, tolrel = 1.000e-09, fld_options =  -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% authors = J.Y. Raty
#%% description = 
#%%   Ge liquid. Test of Nose and Langevin dynamics. 2 atoms in a cell. Allows 10 time steps. 
#%%<END TEST_INFO>