# # the sequence of datasets makes the ground states and # all of the explicit perturbations of the single # Al atom in all directions, for the irreducible # qpoints in a 2x2x2 grid. # # Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4) # ndtset 10 # # DATASET 1 : make ground state wavefunctions and density # tolwfr1 1.0d-14 nline1 8 # This is to expedite the convergence of higher-lying bands rfphon1 0 # for DS1 do _not_ do perturbation nqpt1 0 # for DS1 do _not_ do perturbation prtwf1 1 # need GS wavefunctions for further runs getwfk1 0 kptopt1 1 # enforce calculation of forces at each SCF step optforces 1 qpt2 0.0 0.0 0.0 qpt3 0.5 0.0 0.0 qpt4 0.5 0.5 0.0 # # DS5 get DDK perturbation (stored in GKK matrix element files) # tolwfr5 1.0d-14 qpt5 0.0 0.0 0.0 rfphon5 0 rfelfd5 2 prtwf5 0 # WF on full BZ tolwfr6 1.0d-14 prtwf6 1 getwfk6 1 nstep6 1 nline6 1 nqpt6 0 rfphon6 0 # Compute the GKK correctly (no gauge problem) # This step is very quick as NSCF+nstep 1 qpt7 0.0 0.0 0.0 prtgkk7 1 # print out gkk files directly iscf7 -2 tolwfr7 1.0d-14 nstep7 1 nline7 1 getwfk7 6 get1den7 2 qpt8 0.5 0.0 0.0 prtgkk8 1 iscf8 -2 tolwfr8 1.0d-14 nstep8 1 nline8 1 getwfk8 6 get1den8 3 qpt9 0.5 0.5 0.0 prtgkk9 1 iscf9 -2 tolwfr9 1.0d-14 nstep9 1 nline9 1 getwfk9 6 get1den9 4 # DS12 get the ddk matrix elements on the full grid prtgkk10 1 rfphon10 0 # no phonons here rfelfd10 2 # Activate the calculation of the d/dk perturbation qpt10 0.0 0.0 0.0 # This is a calculation at the Gamma point iscf10 -3 # The d/dk perturbation must be treated non SC-ly tolwfr10 1.0d-14 # Must use tolwfr for non-self-consistent calculations nstep10 1 nline10 1 getwfk10 6 get1den10 5 # # general data for all phonon calculations: # prepgkk 1 # flag to calculate all perturbations for el-phon calculations use_nonscf_gkk 0 # enforce old default and scf-calculate all perturbations nqpt 1 # 1 qpoint at a time tolvrs 1.e-8 # tolerance on 2DTE convergence: potential^(1) is what we need getwfk 1 # all other DS get wf from DS1 prtwf 0 rfatpol 1 1 # all atoms are perturbed rfdir 1 1 1 # all directions of perturbation rfphon 1 # # Common data for GS and perturbation runs # # The kpoint grid is minimalistic to keep the calculation manageable. ngkpt 4 4 4 kptopt 3 # As the kinetic energy cutoff ecut 4.0 # Use a centered grid for the kpoints nshiftk 1 shiftk 0.0 0.0 0.0 # # Common data # acell 3*7.5 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 nband 10 # include metallic occupation function with a small smearing occopt 7 tsmear 0.001 natom 1 typat 1 xred 0.00 0.00 0.00 nstep 800 ntypat 1 znucl 13 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = teph_1.in, teph_2.in, teph_3.in, teph_4.in, teph_5.in, teph_6.in #%% [files] #%% files_to_test = #%% teph_1.out, tolnlines= 57, tolabs= 3.000e-02, tolrel= 6.000e-03, fld_options= -easy #%% psp_files = 13al.981214.fhi #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Verstraete #%% keywords = NC, DFPT, EPH #%% description = #%% the sequence of datasets makes the ground states and #%% all of the explicit perturbations of the single #%% Al atom in all directions, for the irreducible #%% qpoints in a 2x2x2 grid. #%% #%% Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4) #%%