# Silicon diatomic molecule for test calculations
# Exp bond=4.244 bohr; freq=511 cm^-1 (?) = 15.3e12 Hz.
# Binggeli reports that large box (18 on side) needed to get physical answers.
# Here, test Verlet MD, then quenched MD
# Note that dtion can be much larger for quenched MD

 nctime 4
 ndtset 2

 ionmov1 6     
 dtion1  50 
 ionmov2 7     
 dtion2 300

 acell 12 8 8
 amu 28
 diemac 1.0d0
#diemix 0.333333333333d0
 diemix 0.4d0
 dtion 300.
 ecut 5.0
 enunit 2
 intxc 1
 kptopt 0
 kpt   3*0
 natom  2 
 nband 5 3
 nkpt 1
 nline 3    
 nsppol 2
 nstep 20 
 nsym 1
 ntime 10 
 ntypat  1
 occ 8*1
 occopt 2
 rprim 1 0 0  0 1 0  0 0 1
 toldff 1.0d-5
 typat  2*1
 wtk  1
 xcart -2.122 0 0 2.122 0 0
 znucl  14.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%  t21.out, tolnlines = 0, tolabs = 1.839e-11, tolrel = 7.000e-05
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = 
#%% description = 
#%%   Si2 molecule, static, spin-polarized.
#%%   Same system as test 49 of v2, except that nctime is non-zero.
#%%   Test ionmov=6 (Verlet) as well as ionmov=7.
#%%<END TEST_INFO>