mirror of https://github.com/abinit/abinit.git
79 lines
2.0 KiB
Plaintext
79 lines
2.0 KiB
Plaintext
# turn on calculation of the electron-phonon quantities
|
|
elphflag 1
|
|
|
|
telphint 0
|
|
# Minimalistic kpoint grid - needed for tetrahedron method
|
|
kptrlatt 6 0 0 0 6 0 0 0 6
|
|
elphsmear 0.01 # This input variable is not relevant in the tetrahedron method case
|
|
|
|
mustar 0.136
|
|
nqpath 7
|
|
qpath
|
|
0.0 0.0 0.0
|
|
1/2 1/2 0.0
|
|
1 1 1
|
|
1/2 1/2 1/2
|
|
1/2 1/2 0.0
|
|
1/2 3/4 1/4
|
|
1/2 1/2 1/2
|
|
|
|
prtnest 1 # print the nesting function along the q-path specified by qpath
|
|
# note that the k-grid defined by kptrlatt must be orthogonal in reciprocal space
|
|
# moreover off-diagonal elements are not allowed
|
|
# i.e kprtlatt = (1 0 0 0 1 1 0 -1 1 ) will not work
|
|
|
|
# Minimalistic qpoint grid
|
|
ngqpt 2 2 2
|
|
|
|
# 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
|
|
ifcout 0
|
|
# 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
|
|
|
|
#Wavevector list number 1 (Reduced coordinates and normalization factor)
|
|
nph1l 1
|
|
qph1l
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 1
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = anaddb
|
|
#%% test_chain = teph_legacy_1.abi, teph_legacy_2.abi, teph_legacy_3.abi, teph_legacy_4.abi, teph_legacy_5.abi, teph_legacy_6.abi
|
|
#%% input_ddb = teph_legacy_2.ddb.out
|
|
#%% input_gkk = teph_legacy_3o_GKK.bin
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% teph_legacy_5.abo, tolnlines= 20, tolabs= 3.000e-01, tolrel= 3.000e-02
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = M. Verstraete
|
|
#%% keywords = EPH_OLD
|
|
#%% description = anaddb Input file for electron-phonon calculations.
|
|
#%% topics = PhononWidth
|
|
#%%<END TEST_INFO>
|