# FCC Al
# Perform the computation of 6 dynamical matrices, to be used
# in the next run to get the full phonon band structure of Al.
# Use minimal ecut and nkpt.
# In order to obtain the DDB of test 29, one should
# uncomment the lines indicated as 'test 29', and uncomment
# those identified as 'test 26'

 ndtset 13
#ndtset 1
#jdtset 5

 nbdbuf 2

#Input that is common to most datasets, but not all
  getden 1
  getwfk 2
  kptopt 3
    nkpt 32   # test 26
#   nkpt 864  # test 29
    nqpt 1

#Dataset 1 : SCF

  getden1  0
  getwfk1  0
  kptopt1  1
    nkpt1  2   # test 26
#   nkpt1  28  # test 29
    nqpt1  0
  prtden1  1
  tolvrs1  1.0d-13

#Dataset 2 : non-SCF for all k points

  getwfk2  1
    iscf2 -2
    nqpt2  0
  tolwfr2  1.0d-22


#Dataset 3 : non-SCF at q=1/4 1/4 0

    iscf3 -2
     qpt3  0.25d0 0.25d0 0.0d0
  tolwfr3  1.0d-22

#Dataset 4 : RF at q=1/4 1/4 0

  getwfq4  3
     qpt4  0.25d0 0.25d0 0.0d0
 rfatpol4  1 1
   rfdir4  1 1 1
  rfphon4  1
  tolvrs4  1.0d-10

#Dataset 5 : RF at q=0 0 0   (this is always needed for IFCs)

     qpt5  0.0 0.0 0.0
 rfatpol5  1 1
   rfdir5  1 1 1
  rfphon5  1
  tolvrs5  1.0d-10
#  frzfermi5 1   should only be used for testing purposes

#Dataset 6 : non-SCF at q=1/2 1/2 0

    iscf6 -2
     qpt6  0.5d0 0.5d0 0.0d0
  tolwfr6  1.0d-22

#Dataset 7 : RF at q=1/2 1/2 0

  getwfq7  6
     qpt7  0.5d0 0.5d0 0.0d0
 rfatpol7  1 1
   rfdir7  1 1 1
  rfphon7  1
  tolvrs7  1.0d-10

#Dataset 8 : non-SCF at q=1/2 0 0

    iscf8 -2
     qpt8  0.5d0 0.0d0 0.0d0
  tolwfr8  1.0d-22

#Dataset 9 : RF at q=1/2 0 0

  getwfq9  8
     qpt9  0.5d0 0.0d0 0.0d0
 rfatpol9  1 1
   rfdir9  1 1 1
  rfphon9  1
  tolvrs9  1.0d-10

#Dataset 10 : non-SCF at q=1/2 1/4 1/4

    iscf10 -2
     qpt10  0.5d0 0.25d0 0.25d0
  tolwfr10  1.0d-22

#Dataset 11 : RF at q=1/2 1/4 1/4

  getwfq11  10
     qpt11  0.5d0 0.25d0 0.25d0
 rfatpol11  1 1
   rfdir11  1 1 1
  rfphon11  1
  tolvrs11  1.0d-10

#Dataset 12 : non-SCF at q=1/2 -1/4 1/4

    iscf12 -2
     qpt12  0.5d0 -0.25d0 0.25d0
  tolwfr12  1.0d-22

#Dataset 13 : RF at q=1/2 -1/4 1/4

  getwfq13  12
     qpt13  0.5d0 -0.25d0 0.25d0
 rfatpol13  1 1
   rfdir13  1 1 1
  rfphon13  1
  tolvrs13  1.0d-10


#Common data

 ngkpt  2 2 2     # test 26
#ngkpt  4 4 4
#ngkpt  6 6 6    # test 29

 ecut 2.5  # test 26
#ecut 8.0  # test 29

 acell 3*7.60  # test 26
#acell 3*7.50  # test 29

 amu 26.96
 enunit 2
 ixc   1
 natom  1
#nband 4 is enough for the ground state properties (determination of the density,
#but not for accurate RF properties). In particular, in order
#to obtain a small breaking of the acoustic sum rule (on the order of 1 cm-1),
#with tsmear=0.04, nband 6  is needed.
 nband 4

 ngfft 3*12  # test 26    this is to avoid any boxcut < 2, however, not mandatory
#ngfft 3*16   # test 29    this is to avoid any boxcut < 2, however, not mandatory

 nstep 30
 ntypat  1
 occopt 4
  tsmear 0.04 # to ensure good portability of the test
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 nshiftk 4
 shiftk 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

 typat  1
 xred  0.0 0.0 0.0
 znucl 13.0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "13al.981214.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t26.in, t27.in, t28.in
#%% [files]
#%% files_to_test = 
#%%   t26.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% keywords = NC, DFPT
#%% authors = Unknown
#%% description = 
#%%   Generate first-order responses for FCC Aluminum.
#%%   Very low cut-off, to keep CPU the lowest possible
#%%   Aim at a regular sampling of phonon wavevectors, needed to
#%%   interpolate the dynamical matrix over the whole Brillouin Zone,
#%%   in test 28. The chosen grid (too coarse, though) is
#%%   (0 0 0), (1/4 1/4 0), (1/2 1/2 0), (1/2 0 0),
#%%   (1/2 1/4 1/4), (1/2 -1/4 1/4)  (in reduced coordinates).
#%%   The ecut and nkpt parameters are really too low (see test 28), 
#%%   but parameters suitable for physical results (see test 29) 
#%%   are also provided in the input files.
#%%<END TEST_INFO>