# He atom in LDA
ndtset 3
#DATASET 1
shiftk1 0.5 0.5 0.5
prtden1 1
#DATASET 2
getden2 1
getwfk2 1
shiftk2 0.0 0.0 0.0
iscf2 -3
prtdos2 2
#DATASET 3
getden3 1
getwfk3 1
shiftk3 0.0 0.0 0.0
iscf3 -3
prtdos3 3
iatsph3 1
ratsph3 2.0
#Common input variables
acell 3*5
diemac 1.0d0
diemix 0.5d0
ecut 25
kptopt 1
ngkpt 2 2 2
nshiftk 1
natom 1
nband 1
nline 3
nstep 10
ntypat 1
occopt 1
occ 2.0
tolwfr 1.0d-14
typat 1
znucl 2
xred 3*0
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t35.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00;
#%% t35o_DS2_DOS, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00;
#%% t35o_DS3_DOS_AT0001, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% psp_files = 2he_ca_30t.psp
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%% One He atom in a big simple cubic box
#%% Compute the DOS using the tetrahedron method.
#%% Also compute the partial DOS.
#%% There is a quite surprising feature of this very simple DOS,
#%% that might seem to be due to a bug, but is NOT one.
#%% Indeed, the obtained DOS is not continuous (vizualize the result
#%% of DATASET 2): at two energies, there is a small, but sizeable
#%% jump. This feature is associated with a rather sparse sampling
#%% of the Brillouin zone. Indeed, some of the tetrahedra have
#%% three corners with perfectly identical energies. Such
#%% a set of corners belong to two different tetrahedra.
#%% If there is not an equal slope of energy when moving away from
#%% each sides of the triangles, in the different tetrahedra,
#%% the DOS is discontinuous at the energy of the three shared corners.
#%% (explanation found by M. Verstraete)
#%%