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

 ndtset 2

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

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

#Common data
 acell  9.80 2*4.90
 chkprim 0

 ntypat 1
 znucl 3.0
 natom 2
 typat 2*1

 nstep 20
 tolvrs 1.0d-16

 ecut 5.0
 ecutsm 1.0
 dilatmx 1.10

 nband 12
 getwfk 1

 occopt 7
 tsmear 0.04

 kptopt 1
 ngkpt  2 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 = 
#%%   t97.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Li, simple cubic, frozen-phonon calculations corresponding
#%%   to test 96 (with non-zero ecutsm and dilatmx).
#%%   The total energy of the double cell is -0.58674987047187 Ha,
#%%   in excellent agreement with the result of test 96.
#%%   The frozen-phonon (from energy) calculation of the 2DTE for the q(1/2 0 0)
#%%   case gives -0.1206807 Ha .
#%%   The frozen-phonon (from forces) calculation of the 2DTE for the q(1/2 0 0)
#%%   case gives -0.1206794 Ha . Both are in rather good agreement with
#%%   the result of test 96.
#%%<END TEST_INFO>