# C in diamond structure; 2x2x2 FCC special point grid; low ecut.
ndtset 2
#Dataset 1 : ground state density
nqpt1 0
ieig2rf1 0
smdelta1 0
rfphon1 0
getwfk1 0 # Use GS wave functions from dataset1
nqpt 1
ieig2rf 1
elph2_imagden 0.1 eV
#elph2_imagden 0.0 # This is to reproduce results that established the correctness of the Fan+DDW
# by comparision with finite-differences
bdeigrf 8
smdelta 1
getwfk 1 # Use GS wave functions from dataset1
kptopt 3 # Need full k-point set for finite-Q response
rfphon 1 # Do phonon response
rfatpol 1 2 # Treat displacements of all atoms
rfdir 1 1 1 # Do all directions (symmetry will be used)
#Dataset 2-5 : phonon frequencies and band corrections
qpt2 0.0 0.0 0.0
#Size-dependent parameters
acell 3*6.65
rprim 0 .5 .5 .5 0 .5 .5 .5 0
natom 2
typat 1 1
xred 3*0.00d0 3*0.25d0
nband 8
ngkpt 2 2 2
nshiftk 4
shiftk 0.0 0.0 0.0
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
# Miscellaneous
ntypat 1
znucl 6
diemac 6.0d0
ecut 15
#ecut 20 # This is to reproduce results that established the correctness of the Fan+DDW
# by comparison with finite-differences
enunit 2
nstep 30
nsym 1
tolwfr 1.0d-16
paral_kgb 0
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% psp_files = 6c.pspnc
#%% [paral_info]
#%% nprocs_to_test = 1, 2, 4, 10
#%% max_nprocs = 10
#%% [NCPU_1]
#%% files_to_test = t59_MPI1.out, tolnlines= 3, tolabs= 1.1e-6, tolrel= 3.0e-4
#%% [NCPU_2]
#%% files_to_test = t59_MPI2.out, tolnlines= 3, tolabs= 1.1e-6, tolrel= 3.0e-4
#%% [NCPU_4]
#%% files_to_test = t59_MPI4.out, tolnlines= 3, tolabs= 2.0e-6, tolrel= 3.0e-4
#%% [NCPU_10]
#%% files_to_test = t59_MPI10.out, tolnlines= 9, tolabs= 2.0e-6, tolrel= 3.0e-4
#%% [extra_info]
#%% keywords = NC, DFPT, EPH
#%% authors = Unknown
#%% description =
#%% Calculation of the electron-phonon band structure renormalisation for Diamond,
#%% due to the phonon at the Gamma point.
#%% The computation with ecut=20 Ha and elph2_imagden 0.0 gives 24.482 meV for the
#%% HOMO shift at Gamma, while the finite-difference of phonon frequencies
#%% gives 28.975 meV, in excellent agreement with frozen-phonon changes of HOMO eigenenergy.
#%% The difference is due to the Non-Site-Diagonal Debye-Waller contribution, that
#%% was explicitly obtained by a finite-difference approach.
#%%