!Input file for the anaddb code. Analysis of the Al DDB


! start with preliminary grid which is ngqpt / qrefine, then substitute any additional q found in ddb
!   to the full ngqpt grid of dynamical matrices obtained through interpolation
!   in the present test this is trivial, since the ngqpt grid points in the DDB file are complete.
qrefine 2 2 2

!Flags
 ifcflag   1     ! Interatomic force constant flag

!Effective charges
 enunit    2
 chneut 0

!Interatomic force constant info
  dipdip  0      ! Dipole-dipole interaction treatment
  ifcana  1      ! Analysis of the IFCs
  ifcout 20      ! Number of IFC's written in the output, per atom
  natifc  1      ! Number of atoms in the cell for which ifc's are analysed
   atifc  1      ! List of atoms

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

!Wavevector list number 1 (Reduced coordinates and normalization factor)
  nph1l    17      ! number of phonons in list 1
  qph1l   0.0  0.0  0.0    1.0   ! (Gamma point)
          0.1  0.1  0.0    1.0
          0.2  0.2  0.0    1.0
          0.3  0.3  0.0    1.0
          0.4  0.4  0.0    1.0
          0.5    0.5    0.0      1.0 !   (X point) equivalent to  0.5  0.5  1.0
          0.429  0.429  0.858    1.0
          0.358  0.358  0.716    1.0
          0.286  0.286  0.572    1.0
          0.215  0.215  0.430    1.0
          0.143  0.143  0.286    1.0
          0.072  0.072  0.144    1.0
          0.0    0.0    0.0      1.0 !   (Gamma point)
          0.125  0.125  0.125    1.0
          0.250  0.250  0.250    1.0
          0.375  0.375  0.375    1.0
          0.5    0.5    0.5      1.0 !   (L point again)

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = anaddb
#%% input_ddb = t79.ddb.out
#%% test_chain = t78.in, t79.in, t80.in, t81.in
#%% [files]
#%% files_to_test = 
#%%   t81.out, tolnlines = 14, tolabs = 2.e-4, tolrel = 1.e-6
#%% psp_files = 
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Verstraete
#%% keywords = 
#%% description = 
#%%   Use output from t78 to test qrefine: trivially start with 1x1x1 q-point grid and add the 2x2x2
#%%   q-points after the method of Gaal Nagy. Not working yet.
#%%<END TEST_INFO>