# Oxygen molecule, treated with fixed occupation numbers with LDA.

 ndtset 5

#For the dtset 1, just make a BFGS optimization with one image
 nimage1 1
 mixesimgf1 1.0

#For the dtset 2-4, make a BFGS of the linear combination of two images
 nimage 2
 occ_2img  5*1 0.7765 0.2235  0.0 5*1 0.7765 0.2235  0.0

 mixesimgf2 1.0 0.0
 mixesimgf3 0.0 1.0
 mixesimgf4 -14.0 15.0
 mixesimgf5 -19.0 20.0

#Parameters for the image dynamics
imgmov 6
ntimimage 10
tolimg   1.0d-8
mixesimgf 1.0
imgwfstor 1


#Optimization of structure
 ionmov 2
#ntime 10   # Irrelevant, since imgmov 6 is used : the number of timestep will be governed by imgmov

#Structure
 ntypat  1
 znucl  8.0
 natom  2
 typat  1 1
 acell  5.000  9.000  10.000
 xred  0.0 0.0  0.1260   0.0 0.0 -0.1260

#K-points
 kptopt 0
 nkpt 1
 kpt   3*0.0

#Electronic structure
 nsppol 2
 nband 8 8
 occopt 0
 occ 7*1 1*0 5*1 3*0

#Other
 diemac 2.0d0
 ecut 13.00
 nstep 30
 tolvrs 1.0d-10


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/8o.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t20.out, tolnlines =0, tolabs =0, tolrel = 0.0E-8, fld_options=-medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = NC
#%% description = 
#%%   O2 (spin-polarized, non-linear XC core correction, LDA)
#%%   Fixed occupation numbers. imgmov 6 + ionmov 2 algorithm.
#%%   dataset 1 : Broyden for one image
#%%   dataset 2 : Broyden for two images, but only the first one has non-zero weight.
#%%   dataset 3 : Broyden for two images, but only the second one has non-zero weight.
#%%   dataset 4 : Broyden for two images, with weights such that the first image has still lower energy than the second
#%%   dataset 5 : Broyden for two images, with weights such that the second image has now lower energy than the first.
#%%   Geometries that mimimize the linear combination of energy at fixed Lagrange parameters can thus be found.

#%%<END TEST_INFO>