# He atom in LDA

acell 3*5
diemac 1.0d0
diemix 0.5d0
ecut 200

ixc 0

 kptopt 0
kpt 3*0.25
natom 1
nband 1
nkpt 1
nline 3
nstep 6
nsym 8
ntypat 1
prtvol 10
rprim 1 0 0 0 1 0 0 0 1
symrel  1  0  0   0  1  0   0  0  1
       -1  0  0   0  1  0   0  0  1
        1  0  0   0 -1  0   0  0  1
       -1  0  0   0 -1  0   0  0  1
        1  0  0   0  1  0   0  0 -1
       -1  0  0   0  1  0   0  0 -1
        1  0  0   0 -1  0   0  0 -1
       -1  0  0   0 -1  0   0  0 -1
tnons 24*0
tolwfr 1.0d-14
typat 1
wtk 1 znucl 2
xred 3*0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "02he.bare"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit 
#%% [files]
#%% files_to_test = t10.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC 
#%% authors = Unknown
#%% description = 
#%%   Isolated Helium atom (see below). Treated without any XC energy (ixc=0). 
#%%   The total energy is -1.9442 Ha.
#%%   10.-20. Isolated Helium atom tests.
#%%   These tests exercise different xc functionals, in the spin-unpolarized case.
#%%   The helium atom is isolated in a box of size 5x5x5, with one
#%%   special point (1/4 1/4 1/4), 200 Ha cut-off, used with 
#%%   a potential close to the bare He potential 
#%%   (erfc with 0.001 bohr decay length). Errors due to the smallness
#%%   of the supercell size are on the order of 1 mHa, as well as those
#%%   due to the representation of the Coulomb potential by a erfc function.
#%%   The remaining is due to finiteness of the basis set.
#%%   The estimation of the latter errors is presented in the test_cases
#%%   17 and 18. In all these tests, intxc=0.
#%% topics = xc
#%%<END TEST_INFO>