# Test for the calculation of effective mass tensor in MgO. See Nery2018.
  
  ndtset 3
  
  # Ground state calculation
    kptopt1   1
  # ngkpt1    8 8 8   # Used in Nery2018
    ngkpt1    4 4 4   # for testing purposes
    nshiftk1  1
    shiftk1   0. 0. 0.
    tolvrs1   1.0d-22
  
    #Restore the default parameters for the ground state part,
    #i.e. override the common parameters defined for the effective mass datasets.
    tolwfr1   0.0d0
    nkpt1     0
  
  # WFK calc. at requested k-point
  
    iscf2    -2
    getden2   1
  
                                                                                                          
  # Response Function calculation : d/dk
    rfelfd3   2         # Activate the calculation of the d/dk perturbation (required for effective mass calc.)
  
    getden3   1
    getwfk3   2
  
    kptopt    0        # K-points can be specified in any way one want, they just need to be present in the 
    nkpt      1        # ground state calc. too.
    kpt       0.00 0.00 0.00                                                                         
                                                                                                          
    tolwfr    1.0d-22  # Must use tolwfr for non-self-consistent calculations.
  
    efmas3       1     # Triggers the calculation of effective mass tensors for the specified k-points.
    efmas_bands  5 9   # The range of bands for which the effective mass tensors will be computed, for each k-point.
    efmas_calc_dirs3 1
    efmas_n_dirs3 7
    efmas_ntheta3 100
    efmas_dirs3 
              1 0 0
              0 1 0
              0 0 1
              1 1 1
              0 1 1
              1 0 1
              1 1 0
   
#######################################################################   
acell 3*8.03647176899458
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 12 8
# Disable symmetries.        
nband 12
nbdbuf 2
diemac 6
ecut 30               # Underconverged ecut. 
#ecut 50               # ecut used in Nery2018.

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Mg-sp-gw.psp8, O.psp8"
nstep 100
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [shell]
#%% post_commands =
#%% [files]
#%% files_to_test =
#%%   t55.out, tolnlines = 2, tolabs = 1.1e-9, tolrel = 2.0e-4
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = DFPT
#%% description =
#%%  MgO
#%%  MgO effective mass tensor at \Gamma, published in Nery2018.
#%%  From present calculation, hole effective masses (ordered by increasing mass) are
#%%  m*(100)= -0.382, -2.171, -2.171 to be compared with Nery2018 Table I, -0.387, -2.164 (two-fold degenerate)
#%%  m*(111)= -0.331, -3.826, -3.826 to be compared with Nery2018 Table I, -0.335, -3.822 (two-fold degenerate)
#%%  m*(110)= -0.342, -2.171, -6.181
#%%  with angular average effective mass for Frohlich model is 1.923.
#%%  From present calculation, electron effective mass is
#%%  m*= 0.334 to be compared with Nery2018 Table I, -0.340.
#%%  Setting kpt to 8 8 8 and ecut to 50 allows one to reproduce the published values.
#%% topics = EffectiveMass
#%%<END TEST_INFO>