# Test for the calculation of Frohlich ZPR in CaO. Really underconverged calculation, for testing purposes.
  
  ndtset 6
  
    kptopt   1
#   ngkpt    4 4 4   # for testing purposes
   kptrlatt -2  2  2      # In cartesian coordinates, this grid is simple cubic
             2 -2  2      
             2  2 -2
#   nshiftk  1
#   shiftk   0. 0. 0.
    tolvrs   1.0d-16
     nqpt    1
      qpt    3*0.0
  
  # Ground state calculation
    #Restore the default parameters for the ground state part,
    #i.e. override the common parameters defined for the effective mass datasets.
    tolwfr1   0.0d0
      nqpt1   0
     nband1   8
     nbdbuf1   0

  # RF calculation of ddk
    rfdir2   1 1 1
    rfelfd2  2
    kptopt2  2
    tolwfr2  1.0d-12
    getwfk2  -1
      iscf2  -3
     nband2   8
     nbdbuf2   0

  # RF calculation of phonons and electric field perturbation
    rfphon3  1
    rfatpol3  1 2
    rfdir3   1 1 1
    rfelfd3  3
    kptopt3  2
    tolvrs3  1.0d-8
    getwfk3  1
    getddk3  2
     nband3   8
    nbdbuf3   0
  
  # Non-SCF at the specific points where we want to have the effective mass, including the conduction bands
    iscf4    -2
    getden4   1
    kptopt4   0        # K-points can be specified in any way one want, they just need to be present in the
    nkpt4     2        # ground state calc. too.
    kpt4      0.00 0.00 0.00   # Gamma
              0.00 0.50 0.50   # X
    tolwfr4   1.0d-16  # Must use tolwfr for non-self-consistent calculations.
      nqpt4   0
                                                                                                          
  # Response Function calculation : d/dk  at the specific points, with added bands.
    rfelfd5   2         # Activate the calculation of the d/dk perturbation (required for effective mass calc.)
    iscf5    -2
  
    getden5   1
    getwfk5   4
    get1wf5   2
  
    kptopt5   0        # Here one perform a GS calculation for the K-points for which the effective mass is sought.
    nkpt5     2        
    kpt5      0.00 0.00 0.00   # Gamma                                                                      
              0.00 0.50 0.50   # X
              
                                                                                                          
    tolwfr5   1.0d-12  # Must use tolwfr for non-self-consistent calculations.
  
    efmas5       1     # Triggers the calculation of effective mass tensors for the specified k-points.
    efmas_bands5 6 9   # The range of bands for which the effective mass tensors will be computed, for each k-point.
                 7 9   
    efmas_calc_dirs5 1
    efmas_n_dirs5 7
    efmas_ntheta5 100
    efmas_dirs5 
              1 0 0
              0 1 0
              0 0 1
              1 1 1
              0 1 1
              1 0 1
              1 1 0
    prtefmas5     1

  # Frohlich model calculation
    iscf6          -2
    optdriver6      7
    getddb6         3
    getwfk6         4
    getefmas6       5
    efmas_ntheta6   100
#   efmas_ntheta6   4
    eph_frohlichm6  1
    eph_task6       6
    kptopt6         0        # K-points can be specified in any way one want, they just need to be present in the
    nkpt6     2        # ground state calc. too.
    kpt6      0.00 0.00 0.00   # Gamma
              0.00 0.50 0.50   # X

    ddb_ngqpt6 1 1 1
    prtphdos6 0
    chneut6   0  # Don't enforce ASR on BECS (not a good idea, just for testing purposes)

#######################################################################   
acell 3*9.136
xred
   0.0000000000    0.0000000000    0.0000000000
   0.5000000000    0.5000000000    0.5000000000
rprim
  0   0.5 0.5
  0.5 0   0.5
  0.5 0.5 0  
typat 1 2
natom 2
ntypat 2
znucl 20 8
nband 12
nbdbuf 2
diemac 6
 ecut 30               # Underconverged ecut. 
#ecut 15
nstep 100

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_nc_sr_04_pbe_standard_psp8/Ca.psp8, O.psp8"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [shell]
#%% post_commands =
#%% [files]
#%% files_to_test =
#%%   t57.out, tolnlines = 4, tolabs = 1.1e-6, tolrel = 9.0e-5, fld_options=-medium;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = DFPT, EPH
#%% description =
#%%  CaO effective mass tensor at \Gamma and X. Also compute the Frohlich average of the effective mass 
#%%  and also the Frohlich ZPR from the general formula.
#%% topics = EffectiveMass
#%%<END TEST_INFO>