# MgAl2 with CdI2 structure  -  to test metallic Q=0 0 0 phonons
# verifies that 1st-order Fermi energy is functioning properly

 ndtset   3

# Set 1 : initial self-consistency

#irdwfk1   1
 kptopt1   1
 prtden1   1
 tolvrs1   1.0d-10

# Set 2 : wavefunction convergence

 getden2   -1
 getwfk2   -1
   iscf2   -2
 kptopt2   1
 tolwfr2   1.0d-10

# Set 3 : response-function phonon calculation

 getwfk3   -1
 kptopt3   2
   nqpt3   1
    qpt3   0  0  0
rfatpol3   2  2
  rfdir3   0  0  1
 rfphon3   1
 tolvrs3   1.0d-8

# common input data

  acell   5.581  5.581  13.180
 angdeg   90.0  90.0  120.0
   ecut   5.0
  natom   3
  nband   8
  ngkpt   6 6 4
nshiftk   1
  nstep   50
 ntypat   2
 occopt   3
 shiftk   0.0 0.0 0.5
 tsmear   0.003
  typat   1  2  2
   xred   0.0  0.0  0.0
          1/3  2/3  0.3433
          2/3  1/3 -0.3433
  znucl   12 13

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/12mg.pspnc, PseudosTM_pwteter/13al.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t60.out, tolnlines = 1, tolabs = 4.000e-08, tolrel = 4.000e-04, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = D. R. Hamann
#%% keywords = NC, DFPT
#%% description = 
#%%   Test of the the effect of the first-order Fermi energy on a Q=0
#%%   phonon calculation in metals. 
#%%   The example is for a hypothetical intermetallic compound MgAl2,
#%%   in a structure which can be thought of as fcc Al with every third
#%%   (111) layer replaced by Mg.  Technically, this is the hexagonal
#%%   CdI2 structure, space group #164, P-3 m 1.  For this case, neglect
#%%   of this contribution yields approximately a 2% error in the largest
#%%   interatomic force constants.  Its effect on many force constants
#%%   for this system cancels because of symmetry.  This calculation
#%%   is not particularly well converged, especially with respect
#%%   to k sample.  A well-converged version is in excellent agreement
#%%   with interatomic force constants calculated by numerical
#%%   differentiation of ground-state forces.
#%%<END TEST_INFO>