mirror of https://github.com/abinit/abinit.git
167 lines
4.6 KiB
Plaintext
167 lines
4.6 KiB
Plaintext
#
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# the sequence of datasets makes the ground states and
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# all of the explicit perturbations of the single
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# Al atom in all directions, for the irreducible
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# qpoints in a 2x2x2 grid.
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#
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# Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4)
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#
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ndtset 10
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#
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# DATASET 1 : make ground state wavefunctions and density
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#
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tolwfr1 1.0d-14
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nline1 8 # This is to expedite the convergence of higher-lying bands
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rfphon1 0 # for DS1 do _not_ do perturbation
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nqpt1 0 # for DS1 do _not_ do perturbation
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prtwf1 1 # need GS wavefunctions for further runs
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getwfk1 0
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kptopt1 1
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# enforce calculation of forces at each SCF step
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#optforces 1 #FIXME
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#
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# DATASET 2-4 : phonons on a 2x2x2 q-point grid, saving perturbed densities
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#
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iqpt2 1 # q1 = 0.0 0.0 0.0
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iqpt3 2 # q2 = 0.5 0.0 0.0
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iqpt4 3 # q3 = 0.5 0.5 0.0
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#
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# DATASET 5 get DDK perturbation (stored in GKK matrix element files)
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#
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tolwfr5 1.0d-14
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iqpt5 1
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rfphon5 0
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rfelfd5 2
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prtwf5 0
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#
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# DATASET 6: WF on full BZ: should use a denser k-point mesh in a converged calculation
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#
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tolwfr6 1.0d-14
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prtwf6 1
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getwfk6 1
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nstep6 1
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nline6 1
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nqpt6 0
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rfphon6 0
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#
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# DATASET 7-9 : Compute the GKK correctly (no gauge problem)
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# This step is very quick as NSCF=1 and nstep=1
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#
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iqpt7 1
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iscf7 -2
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tolwfr7 1.0d-14
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nstep7 1
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nline7 1
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getwfk7 6
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get1den7 2
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prtgkk7 1 # print out gkk files directly
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iqpt8 2
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iscf8 -2
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tolwfr8 1.0d-14
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nstep8 1
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nline8 1
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getwfk8 6
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get1den8 3
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prtgkk8 1
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iqpt9 3
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iscf9 -2
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tolwfr9 1.0d-14
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nstep9 1
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nline9 1
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getwfk9 6
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get1den9 4
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prtgkk9 1
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# DATASET 10 get the ddk matrix elements on the full grid
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rfphon10 0 # no phonons here
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rfelfd10 2 # Activate the calculation of the d/dk perturbation
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iqpt 1 # This is a calculation at the Gamma point
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iscf10 -3 # The d/dk perturbation must be treated non SC-ly
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tolwfr10 1.0d-14 # Must use tolwfr for non-self-consistent calculations
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nstep10 1
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nline10 1
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getwfk10 6
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get1den10 5
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prtgkk10 1
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#
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# general data for all phonon calculations:
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#
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rfphon 1
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prepgkk 1 # flag to calculate all perturbations for el-phon calculations
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use_nonscf_gkk 0 # enforce old default and scf-calculate all perturbations
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nqpt 1 # 1 qpoint at a time
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ngqpt 2 2 2 # grid of q-points
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qptopt 1 # option to use irreducible wedge of q-points
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# Indexed by iqpt : Need to check how many there are! Here 3
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tolvrs 1.e-8 # tolerance on 2DTE convergence: potential^(1) is what we need
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getwfk 1 # all other DS get wf from DS1
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prtwf 0 # do not print out wf by defaults (see exceptions above)
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#
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# Common data for GS and perturbation runs
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#
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# structure
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acell 3*7.5
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rprim
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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ntypat 1
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znucl 13
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typat 1
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natom 1
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xred 0.00 0.00 0.00
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# The kpoint grid is minimalistic to keep the calculation manageable.
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ngkpt 6 6 6 # this parameter should be converged tightly
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kptopt 3 # full k-point grid by default
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nshiftk 1
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shiftk 0.0 0.0 0.0 # Use a centered grid for the k-points
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# electron states
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ecut 4.0 # As the kinetic energy cutoff - this is unrealistically low to keep calculation fast
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nband 10 # include some empty bands to converge the Fermi surface states well
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occopt 7 # include metallic occupation function - here a Gaussian
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tsmear 0.001 # with a small smearing
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nstep 800
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pbe_std_psp8/Al.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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#%% test_chain = teph_legacy_1.abi, teph_legacy_2.abi, teph_legacy_3.abi, teph_legacy_4.abi, teph_legacy_5.abi, teph_legacy_6.abi
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#%% [files]
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#%% files_to_test =
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#%% teph_legacy_1.abo, tolnlines= 57, tolabs= 3.000e-02, tolrel= 6.000e-03, fld_options= -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords = NC, DFPT, EPH_OLD
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#%% description =
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#%% the sequence of datasets makes the ground states and
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#%% all of the explicit perturbations of the single
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#%% Al atom in all directions, for the irreducible
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#%% qpoints in a 2x2x2 grid.
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#%% Note that the q-point grid must be a sub-grid of the k-point grid (here 4x4x4)
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#%%<END TEST_INFO>
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