# Ni simple cubic, metallic.
# The cut-off is irrealistic

 ndtset 2

#Dataset1 : unperturbed geometry
    xred1  0.0 0.0 0.0
           0.0 0.0 0.5
 chkprim1  0
  tolvrs1  1.0d-10

#Dataset2 : frozen-phonon
  getwfk2  1
    xred2  0.0 0.0 0.001
           0.0 0.0 0.499
  tolvrs2  1.0d-14

#Common data
 acell  2*4.09   8.18

 ntypat 1
 znucl 28.0
 natom 2
 typat  1 1

 nstep 20

 ecut 20.0

 nband  14
 occopt 7

 kptopt 1
 ngkpt  4 4 2
 shiftk
   0.5 0.5 0.5


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/28ni.pspnc"

#%%<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 = 2
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Ni, supercell of simple cubic, corresponding to test 94.
#%%   The total energy of the double cell is -83.288014304694 Ha, 
#%%   in excellent agreement with the result of test 94.
#%%   The frozen-phonon (from energies) calculation of the 2DTE for the q(1/2 0 0)
#%%   case gives 1.903623 Ha . A better finite-difference scheme, using
#%%   a doubled displacement to cancel the finite-difference error, gives
#%%   1.908658 Ha .
#%%   The frozen-phonon (from forces) calculation of the 2DTE gives
#%%   1.8985 Ha. A better finite-difference scheme, using
#%%   a doubled displacement to cancel the finite-difference error, gives
#%%   1.9086 Ha . The agreement is excellent.
#%%<END TEST_INFO>