# 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"
#%%
#%% [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.
#%%