mirror of https://github.com/abinit/abinit.git
84 lines
2.4 KiB
Plaintext
84 lines
2.4 KiB
Plaintext
# ZPR computation at the Gamma point for MgO.
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nband 30
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ecut 35.0
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0 0 0
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##############################################
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#### SECTION: EPH
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##############################################
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optdriver 7 # Enter EPH driver
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eph_task 4 # Compute e-ph self-energy (real + imag)
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eph_frohl_ntheta 0 # Disable spherical integration of FM integrand in the microzone around Gamma.
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# to preserve previous behaviour.
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tmesh 0 100 4 # [start, step, num_T] in K
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getddb_filepath "teph4zpr_1_DDB"
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ddb_ngqpt 4 4 4 # The code expects to find in the DDB
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# all the IBZ q-points corresponding to a 4x4x4 q-mesh
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getdvdb_filepath "teph4zpr_2_DVDB"
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getwfk_filepath "teph4zpr_3o_DS1_WFK" # 4x4x4 k-mesh with 70 bands
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##############################################
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#### SECTION: Sigma_nk
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##############################################
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nkptgw 1
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kptgw
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0.0 0.0 0.0
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bdgw
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8 9
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zcut 0.01 eV
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# Activate computation of phonon band structure
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#ph_prtbands 0
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ph_ndivsm 10
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ph_nqpath 12
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ph_qpath
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0.0 0.0 0.0
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0.5 0.0 0.5
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0.5 0.25 0.75
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0.375 0.375 0.75
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0.0 0.0 0.0
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0.5 0.5 0.5
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0.625 0.25 0.625
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0.5 0.25 0.75
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0.5 0.5 0.5
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0.375 0.375 0.75
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0.625 0.25 0.625
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0.5 0.0 0.5
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# Phonon DOS with tetrahedron method
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#ph_prtdos 0; ph_intmeth 2; ph_wstep 0.0001 eV
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ph_ngqpt 16 16 16
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# Read crystal structure from DEN.nc file
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structure "abifile:MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"
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pp_dirpath "$ABI_PSPDIR"
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pseudos "O.psp8, Mg-sp-gw.psp8"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_nvhpc_*,
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#%% test_chain = teph4zpr_1.abi, teph4zpr_2.abi, teph4zpr_3.abi, teph4zpr_4.abi,
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#%% teph4zpr_5.abi, teph4zpr_6.abi, teph4zpr_7.abi, teph4zpr_8.abi
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#%% [files]
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#%% use_git_submodule = MgO_eph_zpr
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#%% files_to_test =
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#%% teph4zpr_4.abo, tolnlines= 57, tolabs= 3.000e-02, tolrel= 6.000e-03
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, DFPT, EPH
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#%% description = ZPR computation at the Gamma point for MgO.
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#%%<END TEST_INFO>
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