# Test germanium linear chain.

# DATASET No 1:
#  Ground state
#
# DATASET No 2:
#  NSCF calculation with shift, q(0 0 1/2)
#
# DATASET No 3:
#  Phonon calculation at q(0 0 1/2), displacement of atom 1 in direction x
#
# DATASET No 4:
#  NSCF calculation with shift, q(0 0 0.21)
#  with a badly commensurate vector
#
# DATASET No 5:
#  Phonon calculation at q(0 0 0.21), displacement of atom 1 in direction x
#  with a badly commensurate vector
#
# Warning : no mass is input, so do not test frequencies, but 2DTE

 ndtset 5

# DATASET No 1:
# Ground state
    nqpt1  0

# DATASET No 2:
# NSCF calculation with shift, q(0 0 1/2)
    nqpt2   1
    iscf2  -2
     qpt2   0.0 0.0 0.5
  getden2   1
  getwfk2   1

# DATASET No 3:
# Phonon calculation at q(0 0 1/2), displacement of atom 1 in direction x
    nqpt3   1
     qpt3   0.0 0.0 0.5
  getwfk3   1
  getwfq3   2
  diemix3   0.7d0
  diemac3   1.0d0
  prtvol3   10
  rfphon3   1
 rfatpol3   1 1
   rfdir3   0 0 1
  tolwfr3   1.0d-15

# DATASET No 4:
# NSCF calculation with shift, q(0 0 0.21)
    nqpt4   1
    iscf4  -2
     qpt4   0.0 0.0 0.21
  getden4   1
  getwfk4   1

# DATASET No 5:
# Phonon calculation at q(0 0 0.21), displacement of atom 1 in direction x
    nqpt5   1
     qpt5   0.0 0.0 0.21
  getwfk5   1
  getwfq5   4
  diemix5   0.15
  diemac5   1.5d0
  prtvol5   10
  rfphon5   1
 rfatpol5   1 1
   rfdir5   0 0 1
   nstep5   60
  tolwfr5   1.0d-15

# Common data
   acell   3*10.00
     amu   1.0d0
  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
  ntypat   1
  occopt   1
  prtden   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
   typat   1 1
  tolwfr   1.e-22
     wtk   4*0.25
   znucl   32

 pp_dirpath "$ABI_PSPDIR"
 pseudos "32ge.SJ_mod"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t09.out, tolnlines = 4, tolabs = 7.0e-10, tolrel = 7.0e-01
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% keywords = NC, DFPT
#%% authors = Unknown
#%% description = 
#%%  Same as test 2-3 (Germanium linear chain, with a local psp),
#%%  but at non-zero 0 : q=(0 0 0.5). 
#%%  Similar to test4, actually, with Si changed to Ge.
#%%<END TEST_INFO>