#Test linear chain of atoms
#Two psps (Ge+Si), but the mixing coefficients
#are such that the pseudo-atoms are pure Si
#This test is the same as the GS part of Test_v2#4,
#except for the definition of a pseudo-atom through
#mixing coefficients. It should give exactly
#the same numerical results.
densty 1.1 ! This is needed to have exactly the same initialisation as previous test
ntypalch 1 # This pseudo-atom is alchemical
mixalch 0.0 1.0 # Mixing coefficients : the pseudo-atom
# is made of pure silicon
znucl 32.0 14.0 # znucl(npsp) : Germanium, then Silicon
#Ground state
nqpt 0
#Common data
npsp 2 # Two pseudopotentials to be read
ntypat 1 # Only one type of pseudo-atom
acell 3*10.00
amu 1.0d0
diemac 1.5
ecut 1.20
ixc 3
kptopt 0
kpt 0.00000 0.00000 -0.37500
0.00000 0.00000 -0.12500
0.00000 0.00000 0.12500
0.00000 0.00000 0.37500
natom 2
nband 4
ngfft 3*16
nkpt 4
nstep 30
nsym 1
occopt 1
prtden 1
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
symrel 1 0 0
0 1 0
0 0 1
xred 0.0 0.0 -0.15
0.0 0.0 0.15
tnons 3*0.0
typat 1 1
tolwfr 1.e-22
wtk 4*0.25
pp_dirpath "$ABI_PSPDIR"
pseudos "32ge.SJ_mod, 14si.Hamann_mod"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t93.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%% Linear chain of X2 molecules (2 atoms per unit cell),
#%% using alchemical atoms, GS only.
#%% The first psp is Ge, the second one is Si, but the
#%% mixing coefficients are 0.0 and 1.0 .
#%% See previous test, except GS only, and the two atoms are switched.
#%% topics = AtomTypes
#%%