# This is the set of values that have been changed compared to the previous ABINIT run.
ndtset 1
nstep 0
prtvol -1 # This is to stop immediately after computation of the set of k points
ngkpt 4 4 4 # The grid for which we try to compute the number of k points
nshiftk 1
shiftk 0.0 0.0 0.0
nsym 0
# C in diamond structure.
elph2_imagden 0.1 eV # Imaginary shift of the denominator of the sum-over-states
# in the perturbation denominator. Usual value is 0.1 eV to reproduce
# experimental broadening at 300K. Increasing the value help the
# convergence with respect to the number of q-points.
# Ground state density
tolvrs1 1.0d-8 # Underconverged : tolvrs 1.0d-18 should be used for converged results
# Non self-consistent calculation with an arbitrary q point (here Gamma)
getden2 1
iscf2 -2
nqpt2 1
qpt2 0.0 0.0 0.0
nbdbuf2 2
tolwfr2 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results
# Computation at Gamma
getwfk3 1
getwfq3 2
nqpt3 1
qpt3 0.0 0.0 0.0 # Calculation at Gamma
ieig2rf3 5 # Static eigenvalues corrections using DFPT (Sternheimer)
smdelta3 1 # Flag required to produce the _EIGI2D used to
# compute the lifetime of electronic levels.
# smdelta = 1 ==> Fermi-Dirac smearing.
nbdbuf3 2 # 2 buffer bands. RF converges much faster.
rfphon3 1 # Do phonon response
rfatpol3 1 2 # Treat displacements of all atoms
rfdir3 1 1 1 # Do all directions
tolwfr3 1.0d-8 # Underconverged : tolwfr 1.0d-22 should be used for converged results
kptopt3 3
# Cell dependent parameters
acell 3*6.675
rprim 0 .5 .5 .5 0 .5 .5 .5 0
natom 2
typat 1 1
xred 3*0.0 3*0.25
nband 12
ntypat 1
znucl 6
diemac 6
ecut 10 # Underconverged ecut.
enunit 2
istwfk *1
pp_dirpath "$ABI_PSPDIR"
pseudos "PseudosTM_pwteter/6c.pspnc"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% tdepes_2.out, tolnlines= 20, tolabs= 5.000e-05, tolrel= 5.000e-04, fld_options=-medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = S. Ponc\'e
#%% keywords = NC, DFPT, EPH_OLD
#%% description = Temperature dependence calculation of diamond. Quick determination of the k-point grid in the IBZ.
#%%