# H compressed simple cubic, metallic.
# Frozen-phonon calculations

 ndtset 3

#Unperturbed geometry
    xred1 0.0   0.0  0.0
          0.25  0.0  0.0
          0.50  0.0  0.0
          0.75  0.0  0.0
  getwfk1  0

#Transverse frozen-phonon at q=0.5 0.0 0.0
    xred2 0.0   0.0  0.001
          0.25  0.0 -0.001
          0.50  0.0  0.001
          0.75  0.0 -0.001

#Transverse frozen-phonon at q=0.25 0.0 0.0
    xred3 0.0   0.0  0.002
          0.25  0.0  0.000
          0.50  0.0 -0.002
          0.75  0.0  0.000



#Common data
 acell  10.40 2*2.60
 chkprim 0

 ntypat 1
 znucl 1.0
 natom 4
 typat 4*1

 nstep 20
 tolvrs 1.0d-16

 ecut 20.0

 nband 12
 getwfk 1

 occopt 7
 tsmear 0.2

 kptopt 1
 ngkpt  1 4 4
 shiftk
   0.5 0.5 0.5


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosGTH_pwteter/01h.pspgth"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t91.out ,tolnlines = 3, tolabs = 4.5e-04, tolrel = 3.000e-02, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   H, compressed simple cubic, frozen-phonon calculations corresponding
#%%   to test 90. No linear XC core correction.
#%%   The total energy of the quadruple cell is -2.237444057546 Ha,
#%%   in excellent agreement with the result of test 90.
#%%   The frozen-phonon (from forces) calculation of the 2DTE for the q(1/2 0 0)
#%%   case gives 1.7535588d-2 . A better finite-difference scheme, using
#%%   a doubled displacement to cancel the finite-difference error, gives
#%%   1.7534196d-2. 
#%%   The frozen-phonon (from forces) calculation of the 2DTE for the q(1/4 0 0)
#%%   case gives 9.386061d-3 . A better finite-difference scheme, using
#%%   a half displacement to cancel the finite-difference error, gives
#%%   9.385565d-3 .
#%%<END TEST_INFO>