mirror of https://github.com/abinit/abinit.git
75 lines
2.5 KiB
Plaintext
75 lines
2.5 KiB
Plaintext
|
|
# 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
|
|
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 37
|
|
enunit 2
|
|
istwfk *1
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Psdj_nc_sr_04_pw_std_psp8/C.psp8"
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% teph_tdep_legacy_2.abo, 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.
|
|
#%%<END TEST_INFO>
|