#
# 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.
#
ndtset 10
#
# DATASET 1 : make ground state wavefunctions and density
#
nline1 8 # This is to expedite the convergence of higher-lying bands
tolwfr1 1.0d-14
nqpt1 0 # remove default
getwfk1 0 # remove default
rfphon1 0 # remove default
kptopt1 1
#
#defaults for all phonon runs
#
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
tolvrs 1.e-5 # tolerance on 2DTE convergence: potential^(1) is what we need
getwfk 1 # all other DS get wf from DS1
rfatpol 1 1 # all atoms are perturbed
rfdir 1 1 1 # all directions of perturbation
rfphon 1
# the following is a placeholder - should generate files for self-consistent
# phonon run. For the moment they are actually generated by anaddb in tests
# 88-69
qpt2 0.0 0.0 0.0 # qpoint Gamma
qpt3 0.5 0.0 0.0 # qpoint 1/2 0 0
qpt4 0.5 0.5 0.0 # qpoint X= 1/2 1/2 0
# DS5 get ddk
rfphon5 0 # no phonons here
rfelfd5 2 # Activate the calculation of the d/dk perturbation
qpt5 0.0 0.0 0.0 # This is a calculation at the Gamma point
iscf5 -3 # The d/dk perturbation must be treated non SC-ly
tolwfr5 1.0d-14 # Must use tolwfr for non-self-consistent calculations
# WF on full BZ
tolwfr6 1.0d-14
prtwf6 1
getwfk6 1
nstep6 1
nline6 1
nqpt6 0
rfphon6 0
# Compute the GKK correctly (no jauge problem)
# This step is very quick as NSCF+nstep 1
qpt7 0.0 0.0 0.0
prtgkk7 1
iscf7 -2
tolwfr7 1.0d-14
nstep7 1
nline7 1
getwfk7 6
get1den7 2
qpt8 0.5 0.0 0.0
prtgkk8 1
iscf8 -2
tolwfr8 1.0d-14
nstep8 1
nline8 1
getwfk8 6
get1den8 3
qpt9 0.5 0.5 0.0
prtgkk9 1
iscf9 -2
tolwfr9 1.0d-14
nstep9 1
nline9 1
getwfk9 6
get1den9 4
# DS12 get the correct ddk
prtgkk10 1
rfphon10 0 # no phonons here
rfelfd10 2 # Activate the calculation of the d/dk perturbation
qpt10 0.0 0.0 0.0 # 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
# The kpoint grid is minimalistic to keep the calculation manageable.
ngkpt 4 4 4
kptopt 3
# As the kinetic energy cutoff
ecut 4.0
# Use a centered grid for the kpoints
nshiftk 1
shiftk 0.0 0.0 0.0
#
# Common data
#
acell 3*7.5
rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
nband 10
# include metallic occupation function with a small smearing
occopt 7
tsmear 0.001
natom 1
typat 1
xred 0.00 0.00 0.00
nstep 800
ntypat 1
znucl 13
pp_dirpath "$ABI_PSPDIR"
pseudos "13al.981214.fhi"
#%%
#%% [setup]
#%% executable = abinit
#%% test_chain = t85.abi, t86.abi, t87.abi, t88.abi, t89.abi, t90.abi, t91.abi, t92.abi, t93.abi, t94.abi, t95.abi
#%% [files]
#%% files_to_test = t85.abo, tolnlines= 56, tolabs= 3.000e-02, tolrel= 6.000e-03, fld_options=-easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC, DFPT, DDK
#%% description =
#%% FCC Aluminium - get phonons and ddk in preparation for an electron-phonon coupling run.
#%% a few extra features are used compared to the tutorial.
#%%