# Li 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  19.60 2*4.90
 chkprim 0

 ntypat 1
 znucl 3.0
 natom 4
 typat 4*1

 nstep 20
 tolvrs 1.0d-16

 ecut 5.0

 nband 12
 getwfk 1

 occopt 7
 tsmear 0.04

 kptopt 1
 ngkpt  1 4 4
 shiftk
   0.5 0.5 0.5


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/3li.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t93.out, tolnlines = 4, tolabs = 1.200e-04, tolrel = 9.300e-02, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Li, simple cubic, frozen-phonon calculations corresponding to test 92.
#%%   The total energy of the quadruple cell is -1.1740008099174 Ha,
#%%   in excellent agreement with the result of test 92.
#%%   The frozen-phonon (from forces) calculation of the 2DTE for the q(1/2 0 0)
#%%   case gives -0.142648808 Ha . A better finite-difference scheme, using
#%%   a doubled displacement to cancel the finite-difference error, gives
#%%   -0.142653130 Ha . This is a bit better, but not sufficiently.
#%%   The frozen-phonon (from forces) calculation of the 2DTE for the q(1/4 0 0)
#%%   case gives -6.9781822d-2 Ha. A better finite-difference scheme, using
#%%   a half displacement to cancel the finite-difference error, gives
#%%   -6.9783661d-2 Ha. 
#%%<END TEST_INFO>