# Crystalline AlAs: computation of the intrinsic mobility

ndtset 2

###############
# First dataset
###############
# Compute only the imaginary part of the self-energy
# Followed by mobility computation.
eph_task1 -4  

###############
# Second dataset
###############
# This just to show how to compute mobility from SIGEPH.nc file with a k submesh
eph_task2  7  
getsigeph_filepath2 "teph4mob_7o_DS1_SIGEPH.nc"
transport_ngkpt2 12 12 12 
#sigma_ngkpt2 12 12 12 

#########################
# Common to all datasets
#########################

# General input for e-ph computations
optdriver 7 # Enter EPH code

occopt 3    # Fermi-Dirac occupation function (physical T)

# Definition of the meshes
ngkpt  24 24 24 # k-mesh from WFK file
nshiftk 1
shiftk 0.0 0.0 0.0

ddb_ngqpt 4 4 4 # q-mesh used for the phonons

eph_ngqpt_fine 24 24 24 # Interpolate e-ph matrix elements on the same
                        # dense mesh as the k-grid

getwfk_filepath "teph4mob_4o_DS2_WFK"     # Read the dense WFK file
getddb_filepath "teph4mob_2_DDB"          # We need the ddb and dvdb
getdvdb_filepath "teph4mob_3_DVDB"
getwfkfine_filepath "teph4mob_4o_DS3_WFK" # Path to the dense 48x48x48 WFK

# Definition of the variables related to transport properties
tmesh 5.0 59.0 6        # Temperature array at which the mobility will be computed
# Change this depending on the concentration you want
eph_doping  -1e+15   # in |e| cm^-3  

sigma_erange  0 0.15 eV # We compute the lifetimes of electrons only,
                        # in an energy window of 0.15 eV from the CBM

# Input variables related to the e-ph run
mixprec 1     # We use single precision in some parts.
              # It does not affect the precision of the result but accelerates the calculation
              #
boxcutmin 1.1 # Use boxcutmin 1.1 to decrease the memory
              # requirements. Check that it does not affect
              # your results by increasing this (up to 2 max).

#######################################################################
#Common input variables

# Definition of the planewave basis set
ecut 3
nband 8

# Definition of the unit cell
    acell   3*10.61         # This is equivalent to   10.61 10.61 10.61
    rprim   0.0  0.5  0.5   # In tutorials 1 and 2, these primitive vectors
            0.5  0.0  0.5   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1
            0.5  0.5  0.0   # that is, the default.

# Definition of the atom types
   ntypat   2         # There are two types of atom
    znucl   13 33     # The keyword "znucl" refers to the atomic number of the
                      # possible type(s) of atom. The pseudopotential(s)
                      # mentioned in the "files" file must correspond
                      # to the type(s) of atom. Here, type 1 is the Aluminum,
                      # type 2 is the Arsenic.

#Definition of the atoms
    natom   2         # There are two atoms
    typat   1 2       # The first is of type 1 (Al), the second is of type 2 (As).

     xred   0.0  0.0  0.0
            0.25 0.25 0.25


 pp_dirpath "$ABI_PSPDIR"
 pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain =  teph4mob_1.in, teph4mob_2.in, teph4mob_3.in, teph4mob_4.in, teph4mob_5.in, teph4mob_6.in, teph4mob_7.in
#%% [files]
#%% files_to_test =
#%%   teph4mob_7.out, tolnlines= 57, tolabs=  80, tolrel= 0.05;
#%%   teph4mob_7o_DS1_SERTA_KAPPA, tolnlines= 50, tolabs= 1.1e-2, tolrel= 5.0e-2, fld_options = -ridiculous;
#%%   teph4mob_7o_DS1_MRTA_KAPPA, tolnlines= 50, tolabs= 1.5e-2, tolrel= 5.0e-2, fld_options = -ridiculous;
#%%   teph4mob_7o_DS1_SERTA_PI, tolnlines= 50, tolabs= 1.1e-2, tolrel= 5.0e-2, fld_options = -ridiculous;
#%%   teph4mob_7o_DS1_MRTA_PI, tolnlines= 50, tolabs= 1.1e-2, tolrel= 5.0e-2, fld_options = -ridiculous;
#%%   teph4mob_7o_DS1_SERTA_SBK, tolnlines= 50, tolabs= 1.1e-2, tolrel= 5.0e-2, fld_options = -ridiculous;
#%%   teph4mob_7o_DS1_MRTA_SBK, tolnlines= 50, tolabs= 1.1e-2, tolrel= 5.0e-2, fld_options = -ridiculous;
#%%   teph4mob_7o_DS1_SERTA_SIGMA, tolnlines= 50, tolabs= 4e+3, tolrel= 5.0e-2, fld_options = -ridiculous;
#%%   teph4mob_7o_DS1_MRTA_SIGMA, tolnlines= 50, tolabs= 100, tolrel= 5.0e-2, fld_options = -ridiculous;
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = G. Brunin, M. Giantomassi
#%% keywords = NC, DFPT, EPH, RTA
#%% description =
#%%   E-ph for mobility in semiconductors
#%%<END TEST_INFO>