mirror of https://github.com/abinit/abinit.git
67 lines
1.9 KiB
Plaintext
67 lines
1.9 KiB
Plaintext
# ZPR computation at the Gamma point for MgO.
|
|
nband 12
|
|
#nband 30
|
|
ecut 35.0
|
|
|
|
ngkpt 4 4 4
|
|
nshiftk 1
|
|
shiftk 0 0 0
|
|
|
|
##############################################
|
|
#### SECTION: EPH
|
|
##############################################
|
|
optdriver 7 # Enter EPH driver
|
|
eph_task 17 # GWPT computation
|
|
|
|
getddb_filepath "t01_DDB"
|
|
ddb_ngqpt 4 4 4 # The code expects to find in the DDB
|
|
# all the IBZ q-points corresponding to a 4x4x4 q-mesh
|
|
|
|
ecuteps 4
|
|
ecutsigx 4
|
|
tolwfr 1e-14
|
|
|
|
mdf_epsinf 12 # For model dielectric function
|
|
ppmodel 2
|
|
|
|
getdvdb_filepath "t02_DVDB"
|
|
getdrhodb_filepath "t02_DVDB" # FIXME: FAKE DRHODB
|
|
getwfk_filepath "t03o_WFK" # 4x4x4 k-mesh with 70 bands
|
|
getden_filepath "MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"
|
|
#gstore_kzone "bz"; gstore_qzone "ibz"
|
|
gstore_kzone "ibz"; gstore_qzone "bz"; gstore_kfilter "qprange"
|
|
|
|
# Disable output of phonon DOS and phonon bands
|
|
prtphdos 0
|
|
prtphbands 0
|
|
|
|
##############################################
|
|
#### SECTION: Sigma_nk
|
|
##############################################
|
|
zcut 0.01 eV
|
|
|
|
# Read crystal structure from DEN.nc file
|
|
structure "abifile:MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "O.psp8, Mg-sp-gw.psp8"
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = t01.abi, t02.abi, t03.abi, t04.abi,
|
|
#%% [files]
|
|
#%% use_git_submodule = MgO_eph_zpr
|
|
#%% files_to_test =
|
|
#%% t04.abo, tolnlines= 57, tolabs= 3.000e-02, tolrel= 6.000e-03
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 10
|
|
#%% [extra_info]
|
|
#%% authors = M. Giantomassi
|
|
#%% keywords = NC, DFPT, EPH
|
|
#%% description = ZPR computation at the Gamma point for MgO.
|
|
#%%<END TEST_INFO>
|