# LiF Very rough 2x2x2 q-point grid; low ecut. ndtset 10 getwfk_filepath "t60o_DS20_WFK" getddb_filepath "t60o_DS20_DDB" # Global parameters. ecut 35 tolwfr 1e-16 mixprec 1 boxcutmin 1.1 prtphdos 0 symv1scf 1 dvdb_add_lr 1 # K-mesh (must equal the one used to produce the WFK file) ngkpt 4 4 4 nshiftk 1 shiftk 0.0 0.0 0.0 ddb_ngqpt 2 2 2 # q-mesh used to produce the DDB file (must be consistent with DDB data) ph_nqpath 3 ph_qpath 0 0 0 0.5 0 0 0.5 0.5 0 nfreqsp 100 freqspmax 2.0 eV prteliash 1 # Global optdriver 7 nband 20 symsigma 1 tmesh 0 300 2 # This just to test the restart code when SIGEPH is not present. eph_restart 1 ############ # DATASET 1 ############ eph_task1 4 gw_qprange1 4 sigma_ngkpt1 2 2 2 ############ # DATASET 2 ############ # interpolate DVDB eph_task2 5 eph_ngqpt_fine2 4 4 4 getdvdb_filepath2 "t60o_DS20_DVDB" ############ # DATASET 3 ############ eph_task3 4 gw_qprange3 4 sigma_ngkpt3 2 2 2 sigma_bsum_range3 2 4 # Use interpolated DVDB produced in dataset 2 getdvdb3 2 eph_ngqpt_fine3 4 4 4 # This just to test the rifcsph (use it only if unstable modes around gamma) rifcsph3 10 ############ # DATASET 4 ############ eph_task4 -4 gw_qprange4 4 sigma_ngkpt4 2 2 2 #sigma_bsum_range4 1 7 eph_intmeth4 2 # Tetra are more stable when bands are selected. No long-range Lorentzian. getdvdb4 2 # Use interpolated DVDB produced in dataset 2 eph_ngqpt_fine4 4 4 4 ############ # DATASET 5 ############ # Interpolate DVDB along q-path eph_task5 -5 getdvdb5 2 ph_nqpath5 5 ph_qpath5 0 0 0 0.15 0 0 0.25 0 0 0.35 0 0 0.5 0.0 0 ############ # DATASET 6 ############ # Test erange and tolerance on tetra weights eph_task6 -4 eph_intmeth6 2 sigma_ngkpt6 2 2 2 sigma_erange6 0.5 0.5 eV eph_tols_idelta6 1e-6 1e-6 eph_phwinfact6 3.9 getdvdb6 2 eph_ngqpt_fine6 4 4 4 ############ # DATASET 7 ############ # Build W(r,R) using 2x2x2 q-mesh and interpolate DFPT potentials to compute IM(Sigma) # Same parameters as previous dataset except for getdvdb eph_task7 -4 eph_intmeth7 2 sigma_ngkpt7 2 2 2 sigma_erange7 0.5 0.5 eV eph_tols_idelta7 1e-6 1e-6 getdvdb7 20 eph_ngqpt_fine7 4 4 4 ############ # DATASET 8 ############ # Build W(r,R) using 2x2x2 q-mesh and interpolate DFPT potentials to compute Re + Im # Same parameters as dataset 3 except for getdvdb eph_task8 4 gw_qprange8 4 sigma_ngkpt8 2 2 2 sigma_bsum_range8 2 4 eph_ngqpt_fine8 4 4 4 getdvdb8 20 ############ # DATASET 9 ############ # Interpolate DFPT potentials, produce v1qavg file along q-path eph_task9 15 getdvdb_filepath9 "t60o_DS20_DVDB" ph_nqpath9 5 ph_qpath9 0 0 0 0.15 0 0 0.25 0 0 0.35 0 0 0.5 0.0 0 ############ # DATASET 10 ############ # Interpolate DFPT potentials, produce v1qavg file along q-path eph_task10 -15 getdvdb_filepath10 "t60o_DS20_DVDB" ############################################################################################ # STRUCTURE ############################################################################################ acell 1.0 1.0 1.0 xred 0.0000000000 0.0000000000 0.0000000000 0.5000000000 0.5000000000 0.5000000000 rprim 0.0000000000 3.8515039575 3.8515039575 3.8515039575 0.0000000000 3.8515039575 3.8515039575 3.8515039575 0.0000000000 typat 1 2 natom 2 ntypat 2 znucl 3 9 pp_dirpath "$ABI_PSPDIR" pseudos "03-Li.psp, 09-F.psp" #%% #%% [setup] #%% executable = abinit #%% test_chain = t57.in, t58.in, t59.in, t60.in, t61.in #%% [files] #%% files_to_test = #%% t60.out, tolnlines = 55, tolabs = 0.4, tolrel = 0.15 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, DFPT, EPH, RTA #%% description = #%% Calculation of the Fan-Migdal self-energy matrix elements in LiF. #%%