# single H atom, Fermi-Amaldi xc, so this corresponds to the real H atom
ixc 20
ndtset 2
acell1 3*30
ecut1 25
typat1 1
effmass_free2 10
acell2 3*3
ecut2 2500
typat2 2
diemac 1.0d0
diemix 0.5d0
kptopt 0
kpt 3*0.25
nkpt 1
natom 1
nband 2
nline 3
nsppol 2
nstep 2
ntypat 2
tolwfr 1.0d-14
znucl 2*1
xred 3*0
# Avoid printing Wavefunction and Density
prtden 0
prtwf 0
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = t25.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% psp_files = 01h.bare, 01h.bare2
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description =
#%% Isolated Hydrogen atom. Treated with the Fermi-Amaldi correction (ixc=20), so that this
#%% corresponds to exact cancellation of the Hartree and XC contributions,
#%% as it should for Hydrogen atom.
#%% Examine the 1s-2s splitting, that should be equal to 0.375 Ha,
#%% and is obtained at 0.368 Ha (so within 2%), with the chosen ecut and acell.
#%% This quantity converges much faster to the correct value than either the total
#%% energy or the 1s eigenenergy.
#%% Also test effmass_free. A value 10 times bigger than the usual electron mass
#%% leads to a 10-fold contraction of the system. The 1s-2s splitting is
#%% multiplied by 10 exactly, provided ecut, acell and the smearing of the
#%% potential at origin are scaled appropriately.
#%% topics = xc, Artificial
#%%