# Test for the calculation of effective mass tensor in Si with spin-orbit.
# Tensor is calculated for the first valence band 
# (which is nondegenerate) at \Gamma.

ndtset 6

# Ground state calculation
  kptopt1   4
  ngkpt1    8 8 8
  nshiftk1  1
  shiftk1   0. 0. 0.
  tolvrs1   1.2d-18   
  
  #Restore the default parameters for the ground state part,
  #i.e. override the common parameters defined for the effective mass datasets.
  nband1    8
  tolwfr1   0.0d0
  rfelfd1   0
  getden1   0
  getwfk1   0
  nkpt1     0
  efmas1    0

# WFK calc. at requested k-point

  iscf2    -2
  
  #Restore the default parameters for the WFK part...
  rfelfd2   0
  getwfk2   0
  efmas2    0

# Response Function calculation : d/dk
  rfelfd         2             # Activate the calculation of the d/dk perturbation (required for effective mass calc.)

  getden         1
  getwfk         2

  kptopt         0             # K-points can be specified in any way one want, they just need to be present in the 
  nkpt           2             # ground state calc. too.
  kpt            0.00 0.00 0.00
                 0.25 0.00 0.00

  tolwfr         1.0d-22       # Must use tolwfr for non-self-consistent calculations.

  efmas          1             # Triggers the calculation of effective mass tensors for the specified k-points.
  efmas_bands    16 16         # The range of bands for which the effective mass tensors will be computed, for each k-point.
                 16 16         # NOTE: For SO calculations (with nspinor==2), has to be doubled (like nband).
  efmas_ntheta   100           # If a band is degenerate, the number of points with which the angular integrals will be performed to compute the 'transport equivalent mass tensor' and the average effective mass.

  # And we request the scalar effective mass along a direction in cartesian coordinates
  efmas_calc_dirs  1
  efmas_n_dirs     3
  efmas_dirs       1 0 0 # x
                   1 1 1
                   1 1 0

# WARNING : Degenerate bands can only be treated at their extrema. The code will print and error and stop otherwise. 

# Dataset 3 is just the first non-degenerate conduction band at gamma, so there is nothing more to specify for that dataset.

# Dataset 4 is the 4 valence bands at gamma and the first conduction at 1/4 0 0. Some valences are degenerate, which triggers additional computations.
  efmas_bands4   1 8
                 9 9

# Dataset 5 is the 4 valence bands at gamma, with a different tolerance for band degeneracy. 
  efmas_bands5   1 8
  nkpt5          1

  efmas_deg_tol5 1.0d-2

# Dataset 6 is the 4 valence bands at gamma, with no special treatment of degeneracy (wrong results). 
  efmas_bands6   1 8
  nkpt6          1

  efmas_deg6     0
  
#######################################################################
#Common input variables

#Definition of the unit cell
  acell  3*10.26310667319252 #http://www.ioffe.ru/SVA/NSM/Semicond/Si/basic.html
  rprim  0.0  0.5  0.5
         0.5  0.0  0.5
         0.5  0.5  0.0

#Definition of the atom types
  ntypat 1
  znucl  14

#Definition of the atoms
  natom  2
  typat  1 1
  xred
     0.0  0.0  0.0
     0.25 0.25 0.25

#Definition of the planewave basis set
  ecut       5.0
  pawecutdg  10.0 # PAW
  ecutsm     0.0

#Spin-Orbit activation
  nspinor    2  # Required for SO. 
  pawspnorb  1  # Activate SO within PAW (NC SO not supported by efmas at the moment)
  nband      22 # with nspinor 2 and pawsporb 1, the bands will be doubled w/r to nspinor 1 calculations.
                # Note that kptopt needs to be set to 4 for the ground state part in PAW SO, also.

#Definition of the SCF procedure
  nstep 100              # Maximal number of SCF cycles

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Si-LDA.paw"
  
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [shell] 
#%% post_commands = 
#%% [files]
#%% files_to_test = 
#%%   t82.out, tolnlines = 13, tolabs = 5.0e-5, tolrel = 5.0e-4, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = J. Laflamme Janssen
#%% keywords = DFPT, PAW
#%% description = 
#%%  Silicon.
#%%  Silicon effective mass tensor in PAW with Spin-Orbit coupling. 
#%%<END TEST_INFO>