mirror of https://github.com/abinit/abinit.git
94 lines
1.9 KiB
Plaintext
94 lines
1.9 KiB
Plaintext
ep_extrael 0.1
|
|
band_gap 100 # means no use
|
|
ep_keepbands 1
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
|
|
# turn on calculation of the electron-phonon quantities
|
|
elphflag 1
|
|
ifltransport 2
|
|
ep_scalprod 0
|
|
|
|
#prtnest 1
|
|
|
|
# Path in reciprocal space along which the phonon linewidths
|
|
# and band structure will be calculated
|
|
nqpath 12
|
|
qpath
|
|
1/3 1/3 0
|
|
0 0 0
|
|
1/2 0 0
|
|
1/3 1/3 0
|
|
1/3 1/3 1/2
|
|
0 0 1/2
|
|
1/2 0 1/2
|
|
1/3 1/3 1/2
|
|
1/2 0 1/2
|
|
1/2 0 0
|
|
0 0 0
|
|
0 0 1/2
|
|
|
|
# Coulomb pseudopotential parameter
|
|
mustar 0.01
|
|
|
|
# Minimalistic qpoint grid
|
|
ngqpt 2 2 2
|
|
|
|
# Use standard set of temperatures (default for ntemper, tempermin, temperinc)
|
|
|
|
# impose acoustic sum rule in a symmetric way
|
|
asr 2
|
|
dipdip 0
|
|
chneut 0
|
|
|
|
# bravais lattice necessary
|
|
brav 1
|
|
|
|
# qpt grid
|
|
nqshft 1
|
|
q1shft 0.0 0.0 0.0
|
|
#
|
|
ifcflag 1
|
|
ifcana 1
|
|
# ifc for all atoms?
|
|
natifc 0
|
|
atifc 1 2 3
|
|
|
|
# print dielectric matrix with freq dependence
|
|
dieflag 0
|
|
|
|
# print out eigenvectors and symmetrize dyn matrix
|
|
eivec 1
|
|
|
|
# test frozen phonon displacements in supercells
|
|
freeze_displ 10
|
|
|
|
#Wavevector list number 1 (Reduced coordinates and normalization factor)
|
|
nph1l 2
|
|
qph1l
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 1
|
|
0.50000000E+00 0.00000000E+00 0.00000000E+00 1
|
|
|
|
# get atomic projected phonon band structures: uses the qph1l by default
|
|
natprj_bs 2
|
|
iatprj_bs 1 2
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = anaddb
|
|
#%% input_gkk = t92o
|
|
#%% input_ddb = t91.ddb.out
|
|
#%% test_chain = t90.in, t91.in, t92.in, t93.in, t94.in
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t95.out, tolnlines = 8, tolabs = 5.0e-4, tolrel = 8.0e-2, fld_options = -easy;
|
|
#%% t95.out_ep_SBK, tolnlines = 0, tolabs = 0.0e+0, tolrel = 0.0e+0, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = B. Xu
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% anaddb test electron phonon coupling transport in inelastic Variational Approximation, on hcp TiNb
|
|
#%% topics = PhononWidth, ElPhonTransport
|
|
#%%<END TEST_INFO>
|