#
# the sequence of datasets makes the ground states and
# all of the explicit perturbations of the single
# Al atom in all directions, for the irreducible
# qpoints in a 2x2x2 grid.
#
# Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4)
#
ndtset 10
#
# DATASET 1 : make ground state wavefunctions and density
#
tolwfr1 1.0d-14
nline1 8 # This is to expedite the convergence of higher-lying bands
rfphon1 0 # for DS1 do _not_ do perturbation
nqpt1 0 # for DS1 do _not_ do perturbation
prtwf1 1 # need GS wavefunctions for further runs
getwfk1 0
kptopt1 1
# enforce calculation of forces at each SCF step
#optforces 1 #FIXME
#
# DATASET 2-4 : phonons on a 2x2x2 q-point grid, saving perturbed densities
#
iqpt2 1 # q1 = 0.0 0.0 0.0
iqpt3 2 # q2 = 0.5 0.0 0.0
iqpt4 3 # q3 = 0.5 0.5 0.0
#
# DATASET 5 get DDK perturbation (stored in GKK matrix element files)
#
tolwfr5 1.0d-14
iqpt5 1
rfphon5 0
rfelfd5 2
prtwf5 0
#
# DATASET 6: WF on full BZ: should use a denser k-point mesh in a converged calculation
#
tolwfr6 1.0d-14
prtwf6 1
getwfk6 1
nstep6 1
nline6 1
nqpt6 0
rfphon6 0
#
# DATASET 7-9 : Compute the GKK correctly (no gauge problem)
# This step is very quick as NSCF=1 and nstep=1
#
iqpt7 1
iscf7 -2
tolwfr7 1.0d-14
nstep7 1
nline7 1
getwfk7 6
get1den7 2
prtgkk7 1 # print out gkk files directly
iqpt8 2
iscf8 -2
tolwfr8 1.0d-14
nstep8 1
nline8 1
getwfk8 6
get1den8 3
prtgkk8 1
iqpt9 3
iscf9 -2
tolwfr9 1.0d-14
nstep9 1
nline9 1
getwfk9 6
get1den9 4
prtgkk9 1
# DATASET 10 get the ddk matrix elements on the full grid
rfphon10 0 # no phonons here
rfelfd10 2 # Activate the calculation of the d/dk perturbation
iqpt 1 # This is a calculation at the Gamma point
iscf10 -3 # The d/dk perturbation must be treated non SC-ly
tolwfr10 1.0d-14 # Must use tolwfr for non-self-consistent calculations
nstep10 1
nline10 1
getwfk10 6
get1den10 5
prtgkk10 1
#
# general data for all phonon calculations:
#
rfatpol 1 1 # all atoms are perturbed
rfdir 1 1 1 # all directions of perturbation = reduced x y z
rfphon 1
prepgkk 1 # flag to calculate all perturbations for el-phon calculations
use_nonscf_gkk 0 # enforce old default and scf-calculate all perturbations
nqpt 1 # 1 qpoint at a time
ngqpt 2 2 2 # grid of q-points
qptopt 1 # option to use irreducible wedge of q-points
# Indexed by iqpt : Need to check how many there are! Here 3
tolvrs 1.e-8 # tolerance on 2DTE convergence: potential^(1) is what we need
getwfk 1 # all other DS get wf from DS1
prtwf 0 # do not print out wf by defaults (see exceptions above)
#
# Common data for GS and perturbation runs
#
# structure
acell 3*7.5
rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ntypat 1
znucl 13
typat 1
natom 1
xred 0.00 0.00 0.00
# The kpoint grid is minimalistic to keep the calculation manageable.
ngkpt 6 6 6 # this parameter should be converged tightly
kptopt 3 # full k-point grid by default
nshiftk 1
shiftk 0.0 0.0 0.0 # Use a centered grid for the k-points
# electron states
ecut 4.0 # As the kinetic energy cutoff - this is unrealistically low to keep calculation fast
nband 10 # include some empty bands to converge the Fermi surface states well
occopt 7 # include metallic occupation function - here a Gaussian
tsmear 0.001 # with a small smearing
nstep 800
pp_dirpath "$ABI_PSPDIR"
pseudos "Pseudodojo_nc_sr_04_pbe_standard_psp8/Al.psp8"
##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%
#%% [setup]
#%% executable = abinit
#%% test_chain = teph_1.abi, teph_2.abi, teph_3.abi, teph_4.abi, teph_5.abi, teph_6.abi
#%% [files]
#%% files_to_test =
#%% teph_1.abo, tolnlines= 57, tolabs= 3.000e-02, tolrel= 6.000e-03, fld_options= -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = M. Verstraete
#%% keywords = NC, DFPT, EPH_OLD
#%% description =
#%% the sequence of datasets makes the ground states and
#%% all of the explicit perturbations of the single
#%% Al atom in all directions, for the irreducible
#%% qpoints in a 2x2x2 grid.
#%% Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4)
#%%