#Test linear chain of atoms
#Two psps (Si+Ge), but the mixing coefficients
#are such that the pseudo-atoms are pure Si
#This test is exactly the same as the Test_v2#4,
#except for the definition of a pseudo-atom through
#mixing coefficients. It should give exactly
#the same numerical results.
ndtset 3
ntypalch 1 # This pseudo-atom is alchemical
algalch 1 # (Not really needed : specify the alchemical mixing algorithm)
mixalch 1.0 0.0 # Mixing coefficients : the pseudo-atom
# is made of pure silicon
znucl 14.0 32.0 # znucl(npsp) : Silicon, then Germanium
#Ground state
nqpt1 0
#NSCF calculation with shift, q(0 0 1/2)
nqpt2 1
iscf2 -2
qpt2 0.0 0.0 0.5
getden2 1
getwfk2 1
#Phonon calculation at q(0 0 1/2), displacement of atom 1 in direction x
nqpt3 1
qpt3 0.0 0.0 0.5
getwfk3 1
getwfq3 2
prtvol3 10
rfphon3 1
rfatpol3 1 1
rfdir3 0 0 1
diemix3 0.65
diemac3 1.0
tolwfr3 1.0d-15
#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 "14si.Hamann_mod, 32ge.SJ_mod"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t92.abo, tolnlines = 5, tolabs = 1.1e-9, tolrel = 4.0e-02
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT
#%% description =
#%% Linear chain of X2 molecules (2 atoms per unit cell),
#%% using alchemical atoms (well, with no mixing, just for a test)
#%% Computation of the second derivative of the total energy
#%% with respect to a atomic displacement perpendicular to
#%% the chain, with q(0 0 1/2) wavevector.
#%% The first psp is Si, the second one is Ge, but the
#%% mixing coefficients are 1.0 and 0.0 .
#%% See test 4 of v2, except with alchemy.
#%% topics = AtomTypes
#%%