# # 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. # ndtset 12 # # DATASET 1 : make ground state wavefunctions and density # tolwfr1 1.0d-14 nqpt1 0 # remove default getwfk1 0 # remove default rfphon1 0 # remove default prtwf1 1 kptopt1 1 # We should take avantage of sym. for ground state # #defaults for all phonon runs # 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 2 # all atoms are perturbed rfdir 1 1 1 # all directions of perturbation rfphon 1 qpt2 0.0 0.0 0.0 qpt3 0.5 0.0 0.0 qpt4 0.0 0.0 0.5 qpt5 0.5 0.0 0.5 # DS6 get ddk rfphon6 0 # no phonons here rfelfd6 2 # Activate the calculation of the d/dk perturbation qpt6 0.0 0.0 0.0 # This is a calculation at the Gamma point iscf6 -3 # The d/dk perturbation must be treated non SC-ly tolwfr6 1.0d-14 # Must use tolwfr for non-self-consistent calculations # WF on full BZ tolwfr7 1.0d-14 prtwf7 1 prtden7 1 getwfk7 1 nstep7 1 nline7 1 nqpt7 0 rfphon7 0 # Compute the GKK correctly (no jauge problem) # This step is very quick as NSCF+nstep 1 qpt8 0.0 0.0 0.0 prtgkk8 1 # Print out GKK files containing electron-phonon coupling iscf8 -2 tolwfr8 1.0d-14 nstep8 1 nline8 1 getwfk8 7 get1den8 2 qpt9 0.5 0.0 0.0 prtgkk9 1 iscf9 -2 tolwfr9 1.0d-14 nstep9 1 nline9 1 getwfk9 7 get1den9 3 qpt10 0.0 0.0 0.5 prtgkk10 1 iscf10 -2 tolwfr10 1.0d-14 nstep10 1 nline10 1 getwfk10 7 get1den10 4 qpt11 0.5 0.0 0.5 prtgkk11 1 iscf11 -2 tolwfr11 1.0d-14 nstep11 1 nline11 1 getwfk11 7 get1den11 5 # DS12 get the correct ddk prtgkk12 1 rfphon12 0 # no phonons here rfelfd12 2 # Activate the calculation of the d/dk perturbation qpt12 0.0 0.0 0.0 # This is a calculation at the Gamma point iscf12 -3 # The d/dk perturbation must be treated non SC-ly tolwfr12 1.0d-14 # Must use tolwfr for non-self-consistent calculations nstep12 1 nline12 1 getwfk12 7 get1den12 6 # the kpoint grid is minimalistic to keep the calculation # manageable. ngkpt 2 2 4 kptopt 3 # as is the kinetic energy cutoff ecut 2.0 # use a centered grid for the kpoints nshiftk 1 shiftk 0.0 0.0 0.0 # # Common data # acell 2*2.9508 4.6855 Angstr angdeg 90 90 120 nband 8 nbdbuf 2 nline 8 # include metallic occupation function with a small smearing occopt 7 tsmear 0.001 natom 2 xred 0.00 0.00 0.00 1/3 2/3 1/2 nstep 100 ntypat 2 typat 1 2 znucl 22 41 prtnest 1 fermie_nest 0 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = t72.in, t73.in, t74.in, t75.in, t76.in #%% [files] #%% files_to_test = #%% t72.out, tolnlines = 11, tolabs = 4.0e-3, tolrel = 1.1, fld_options = -easy #%% psp_files = 22ti.pspnc, 41nb.pspfhi #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Verstraete #%% keywords = NC, DFPT #%% description = Ground state and phonons of hcp TiNb alloy #%%