#Input file for the anaddb code. Analysis of the SiO2 DDB

#Flags
 dieflag   1     ! Frequency-dependent Dielectric tensor flag
 ifcflag   1     ! Interatomic force constant flag
 thmflag   1     ! Thermal flag. Gives Internal energy, entropy,
                 !   heat capacity, phonon DOS, Debye-Waller factor)

#Effective charges
  chneut  2      ! Charge neutrality requirement for effective charges.
                 !        2=> imposed with weights proportional to screening)

#Interatomic force constant info
  dipdip  1      ! Dipole-dipole interaction treatment
  ifcana  1      ! Analysis of the IFCs
  ifcout 16      ! Number of IFC's written in the output, per atom
  natifc  2      ! Number of atoms in the cell for which ifc's are analysed
   atifc  1 4    ! List of atoms
 prt_ifc  1      ! Print the interatomic force constants in file ifcinfo.out

#Thermal information
  nchan   1250   ! # of channels for the DOS with channel width 1 cm-1
  nwchan  5      ! # of different channel widths from this integer down to 1 cm-1
  thmtol  0.060  ! Tolerance on thermodynamical function fluctuations
  dossum  1      ! Compute also the sum and difference DOS

#Wavevector grid number 1 (coarse grid, from DDB)
  brav    4      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
  ngqpt   2  2  2   ! Monkhorst-Pack indices
  nqshft  1         ! number of q-points in repeated basic q-cell
  q1shft  0.0  0.0  0.5

#Wavevector grid number 2 (series of fine grids, extrapolated from intrat forces)
  ng2qpt   12 12 12  ! sample the BZ up to ngqpt2
  ngrids   3         ! number of grids of increasing size
  q2shft   0.0  0.0  0.5

#Wavevector list number 1 (Reduced coordinates and normalization factor)
  nph1l    11      ! number of phonons in list 1
  qph1l 0.0 0.0 0.0    1.0
        0.0 0.0 0.5    1.0
        0.0 0.0 0.45   1.0
        0.0 0.0 0.4    1.0
        0.0 0.0 0.35   1.0
        0.0 0.0 0.3    1.0
        0.0 0.0 0.25   1.0
        0.0 0.0 0.2    1.0
        0.0 0.0 0.15   1.0
        0.0 0.0 0.1    1.0
        0.0 0.0 0.05   1.0

#Wavevector list number 2 (Gamma point only, with limiting direction
#           in cartesian coordinates. )
  nph2l  1         ! number of phonons in list 2
  qph2l  0.0 0.0 1.0    0.0
# Not the default value, to keep temporal continuity with older versions
  symdynmat 0

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = anaddb
#%% input_ddb = t14.ddb.out
#%% test_chain = t14.in, t15.in
#%% [files]
#%% files_to_test = 
#%%   t15.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Analyze the DDB for quartz build in test 14.
#%%   Compute the interatomic force constants, the phonon Density of States,
#%%   different thermodynamical functions of temperature,
#%%   phonon frequencies in the whole Brillouin zone,
#%%   oscillator strengths and mode effective charges at q(0 0 0),
#%%   the electronic dielectric tensor, and the (full) dielectric tensor
#%%   at zero frequency (so including atomic displacements and 
#%%   related polarization).
#%% topics = PhononBands, Phonons, Temperature
#%%<END TEST_INFO>