mirror of https://github.com/abinit/abinit.git
223 lines
4.5 KiB
Plaintext
223 lines
4.5 KiB
Plaintext
# LiF Very rough 2x2x2 q-point grid; low ecut.
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ndtset 12
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getwfk_filepath "t60o_DS20_WFK"
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getddb_filepath "t60o_DS20_DDB"
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# Global parameters.
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ecut 35
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tolwfr 1e-16
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mixprec 1
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boxcutmin 1.1
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prtphdos 0
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symv1scf 1
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dvdb_add_lr 1
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# K-mesh (must equal the one used to produce the WFK file)
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.0 0.0 0.0
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ddb_ngqpt 2 2 2 # q-mesh used to produce the DDB file (must be consistent with DDB data)
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ph_nqpath 3
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ph_qpath
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0 0 0
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0.5 0 0
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0.5 0.5 0
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nfreqsp 135
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freqspmax 2.0 eV
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prteliash 1
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# Global
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optdriver 7
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nband 20
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symsigma 1
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tmesh 0 300 2
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eph_frohl_ntheta 0 # Disable spherical integration of FM integrand in the microzone around Gamma.
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# This just to test the restart code when SIGEPH is not present.
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eph_restart 1
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############
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# DATASET 1
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############
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eph_task1 4
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gw_qprange1 4
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sigma_ngkpt1 2 2 2
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############
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# DATASET 2
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############
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# interpolate DVDB
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eph_task2 5
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eph_ngqpt_fine2 4 4 4
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getdvdb_filepath2 "t60o_DS20_DVDB"
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############
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# DATASET 3
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############
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eph_task3 4
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gw_qprange3 4
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sigma_ngkpt3 2 2 2
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sigma_bsum_range3 2 4
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# Use interpolated DVDB produced in dataset 2
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getdvdb3 2
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eph_ngqpt_fine3 4 4 4
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# This just to test the rifcsph (use it only if unstable modes around gamma)
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rifcsph3 10
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############
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# DATASET 4
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############
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eph_task4 -4
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gw_qprange4 4
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sigma_ngkpt4 2 2 2
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#sigma_bsum_range4 1 7
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eph_intmeth4 2 # Tetra are more stable when bands are selected. No long-range Lorentzian.
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getdvdb4 2 # Use interpolated DVDB produced in dataset 2
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eph_ngqpt_fine4 4 4 4
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eph_phrange_w4 0 100 meV # This is just for testing purposes. Well, max(omega) ~ 80 so 0-100 has not effect!
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eph_prtscratew4 1
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############
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# DATASET 5
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############
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# Interpolate DVDB along q-path
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eph_task5 -5
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getdvdb5 2
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ph_nqpath5 5
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ph_qpath5
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0 0 0
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0.15 0 0
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0.25 0 0
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0.35 0 0
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0.5 0.0 0
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############
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# DATASET 6
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############
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# Test erange and tolerance on tetra weights
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eph_task6 -4
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eph_intmeth6 2
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sigma_ngkpt6 2 2 2
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sigma_erange6 0.5 0.5 eV
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eph_tols_idelta6 1e-6 1e-6
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eph_phwinfact6 3.9
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getdvdb6 2
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eph_ngqpt_fine6 4 4 4
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############
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# DATASET 7
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############
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# Build W(r,R) using 2x2x2 q-mesh and interpolate DFPT potentials to compute IM(Sigma)
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# Same parameters as previous dataset except for getdvdb
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eph_task7 -4
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eph_intmeth7 2
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sigma_ngkpt7 2 2 2
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sigma_erange7 0.5 0.5 eV
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eph_tols_idelta7 1e-6 1e-6
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getdvdb7 20
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eph_ngqpt_fine7 4 4 4
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############
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# DATASET 8
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############
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# Build W(r,R) using 2x2x2 q-mesh and interpolate DFPT potentials to compute Re + Im
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# Same parameters as dataset 3 except for getdvdb
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eph_task8 4
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gw_qprange8 4
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sigma_ngkpt8 2 2 2
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sigma_bsum_range8 2 4
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eph_ngqpt_fine8 4 4 4
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getdvdb8 20
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############
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# DATASET 9
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############
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# Interpolate DFPT potentials, produce v1qavg file along q-path
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eph_task9 15
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getdvdb_filepath9 "t60o_DS20_DVDB"
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ph_nqpath9 5
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ph_qpath9
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0 0 0
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0.15 0 0
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0.25 0 0
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0.35 0 0
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0.5 0.0 0
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############
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# DATASET 10
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############
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# Interpolate DFPT potentials, produce v1qavg file along q-path
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eph_task10 -15
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getdvdb_filepath10 "t60o_DS20_DVDB"
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############
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# DATASET 11
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############
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eph_task11 4
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sigma_erange11 1.0 1.0 eV
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eph_ngqpt_fine11 4 4 4
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eph_doping11 1e20
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tmesh11 3000 1 1
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occopt11 3
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############
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# DATASET 12
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############
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eph_task12 9
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getsigeph_filepath12 "t60o_DS11_SIGEPH.nc"
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tolcum12 1e-3
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eph_intmeth12 1
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eph_ngqpt_fine12 4 4 4
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sigma_erange12 1.0 1.0 eV
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eph_doping12 1e20
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tmesh12 3000 1 1
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occopt12 3
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############################################################################################
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# STRUCTURE
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############################################################################################
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acell 1.0 1.0 1.0
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xred
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0.0000000000 0.0000000000 0.0000000000
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0.5000000000 0.5000000000 0.5000000000
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rprim
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0.0000000000 3.8515039575 3.8515039575
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3.8515039575 0.0000000000 3.8515039575
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3.8515039575 3.8515039575 0.0000000000
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typat 1 2
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natom 2
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ntypat 2
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znucl 3 9
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pp_dirpath "$ABI_PSPDIR"
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pseudos "03-Li.psp, 09-F.psp"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars = HAVE_NETCDF_MPI
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#%% test_chain = t57.abi, t58.abi, t59.abi, t60.abi, t61.abi
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#%% exclude_builders = eos_nvhpc_*
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#%% [files]
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#%% files_to_test =
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#%% t60.abo, tolnlines = 80, tolabs = 0.42, tolrel = 0.42
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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, RTA
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#%% description =
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#%% Calculation of the Fan-Migdal self-energy matrix elements in LiF.
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#%%<END TEST_INFO>
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