mirror of https://github.com/abinit/abinit.git
65 lines
1.8 KiB
Plaintext
65 lines
1.8 KiB
Plaintext
# MgB2: Isotropic Migdal-Eliashberg equation.
|
|
#
|
|
optdriver 7
|
|
eph_task -12 # Isotropic Migdal-Eliashberg equation.
|
|
|
|
getddb_filepath "MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB"
|
|
getwfk_filepath "teph4isotc_4o_DS1_WFK"
|
|
getdvdb_filepath "teph4isotc_1_DVDB"
|
|
|
|
structure "abifile:MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_DEN.nc"
|
|
|
|
ddb_ngqpt 4 4 4
|
|
#eph_ngqpt_fine 6 6 6
|
|
dipdip 0 # No treatment of the dipole-dipole part. OK for metals
|
|
|
|
getgstore_filepath "teph4isotc_6o_GSTORE.nc"
|
|
|
|
#eph_intmeth 2 # Tetrahedron method
|
|
#eph_intmeth 1
|
|
#eph_fsewin 0.3 eV
|
|
#eph_fsmear 0.1 eV
|
|
|
|
# Tricks to make EPH calculations faster.
|
|
#mixprec 1
|
|
#boxcutmin 1.1
|
|
|
|
# K-mesh: must be consistent with the one used to generate the WFK file
|
|
ngkpt 18 18 18
|
|
nshiftk 1
|
|
shiftk 0.0 0.0 0.0
|
|
|
|
prtphbands 0
|
|
prtphdos 0
|
|
|
|
|
|
#COMMON INPUT DATA###########################################################
|
|
ecut 38.0
|
|
nband 8
|
|
occopt 4 # Marzari smearing
|
|
tsmear 0.02
|
|
|
|
pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pw_std_psp8/"
|
|
pseudos "Mg-low.psp8, B.psp8"
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% exclude_builders = eos_nvhpc_*
|
|
#%% test_chain = teph4isotc_1.abi, teph4isotc_2.abi, teph4isotc_3.abi, teph4isotc_4.abi,
|
|
#%% teph4isotc_5.abi, teph4isotc_6.abi, teph4isotc_7.abi,
|
|
#%% [files]
|
|
#%% use_git_submodule = MgB2_eph4isotc
|
|
#%% files_to_test =
|
|
#%% teph4isotc_7.abo, tolnlines= 5, tolabs= 3.000e-02, tolrel= 6.000e-03
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 10
|
|
#%% [extra_info]
|
|
#%% authors = M. Giantomassi
|
|
#%% keywords = NC, DFPT, EPH
|
|
#%% description = Solution of the isotropic Migdal-Eliashberg equations alog the imaginary axis
|
|
#%%<END TEST_INFO>
|