# Dimer of Fe atoms in a big box (SC), with non-collinear magnetism
ndtset 5
#First dataset : metallic occupations, five steps
nstep1 5
#Second dataset : fixed occupations
occopt2 1
# getwfk2 -1 # Seem not to work very well ...
#Third dataset : another starting spinat
spinat3 0.0 3.0 0.0
0.0 3.0 0.0
#Fourth dataset : still another starting spinat
spinat4 sqrt(4.5) 0.0 -sqrt(4.5)
sqrt(4.5) 0.0 -sqrt(4.5)
#Fifth dataset : still another spinat
spinat5 6*sqrt(3.0)
#Default data
occopt 7
tsmear 0.002
spinat 3.0 0.0 0.0
3.0 0.0 0.0
#Common data
acell 10.0 6.0 6.0
ecut 15 # Original value from GZ was 20
enunit 2
kptopt 0
nkpt 1
istwfk 1
kpt 0.0 0.0 0.0
ixc 1
natom 2
nband 20
nspinor 2
nspden 4 # Non-collinear magnetism
nsym 1
nline 5
nstep 2
#nstep 100
diemac 2.0
npulayit 12
ntypat 1
rprim
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
so_psp 0
toldfe 1.0d-7
typat 2*1
xcart
0.0 0.0 0.0
3.74 0.0 0.0
znucl 26.0
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/26fe.pspnc"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t47.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = G. Zerah
#%% keywords =
#%% description =
#%% Fe2 dimer in a big box, treated with non-collinear magnetism.
#%% First dataset is the metallic treatment, second dataset
#%% is a fixed occupation number treatment. Dataset 3 to 5 start from
#%% other initial magnetization direction
#%% Only 5 or 2 steps. The run is not invariant
#%% against changing the initial magnetization direction.
#%% If the wavefunctions were completely optimized in the
#%% first fixed potential, the run should be invariant ...
#%%