#Test linear chain of atoms
#Two different psps (Si+Ge), and examine different mixing coefficients

 ndtset 3
#ndtset 4   ! Does not work on the PIII, for the time being ...

 npsp        2            # Two pseudopotentials to be read
 znucl       14.0  32.0   # znucl(npsp) : Silicon then Germanium

#Data common to dataset 1, 2, 3
   ntypat    1           # Only one type of pseudo-atom
 ntypalch    1            # This pseudo-atom is alchemical
  mixalch1   0.2   0.8
  mixalch2   0.5   0.5
  mixalch3   0.001 0.999
    typat    1 1

#Data for dataset 4 : pure Germanium
   ntypat4   2            # Number of types of psps is equal to the number of pseudo atom
 ntypalch4   0            # No alchemical psps
    typat4   2 2          # Take pure Germanium

#COMMON DATA

#Ground state
 nqpt 0

#Common data
 acell   3*10.00
 amu 1.0d0
 densty  1.1    ! This is needed to have exactly the same initialisation as previous tests
 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
 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
 toldfe  1.e-12
 wtk 4*0.25

 pp_dirpath "$ABI_PSPDIR"
 pseudos "14si.Hamann_mod, 32ge.SJ_mod"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t95.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 Si, the second one is Ge, the
#%%   mixing coefficients are 0.2 and 0.8, then
#%%   0.5 and 0.5 , then 0.001 and 0.999 .
#%% topics = AtomTypes
#%%<END TEST_INFO>