mirror of https://github.com/abinit/abinit.git
155 lines
3.5 KiB
Plaintext
155 lines
3.5 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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ndtset 12
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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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nqpt1 0 # remove default
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getwfk1 0 # remove default
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rfphon1 0 # remove default
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prtwf1 1
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kptopt1 1 # We should take avantage of sym. for ground state
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#
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#defaults for all phonon runs
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#
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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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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
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rfphon 1
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qpt2 0.0 0.0 0.0
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qpt3 0.5 0.0 0.0
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qpt4 0.0 0.0 0.5
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qpt5 0.5 0.0 0.5
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# DS6 get ddk
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rfphon6 0 # no phonons here
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rfelfd6 2 # Activate the calculation of the d/dk perturbation
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qpt6 0.0 0.0 0.0 # This is a calculation at the Gamma point
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iscf6 -3 # The d/dk perturbation must be treated non SC-ly
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tolwfr6 1.0d-14 # Must use tolwfr for non-self-consistent calculations
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# WF on full BZ
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tolwfr7 1.0d-14
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prtwf7 1
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prtden7 1
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getwfk7 1
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nstep7 1
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nline7 1
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nqpt7 0
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rfphon7 0
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# Compute the GKK correctly (no jauge problem)
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# This step is very quick as NSCF+nstep 1
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qpt8 0.0 0.0 0.0
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prtgkk8 1 # Print out GKK files containing electron-phonon coupling
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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 7
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get1den8 2
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qpt9 0.5 0.0 0.0
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prtgkk9 1
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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 7
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get1den9 3
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qpt10 0.0 0.0 0.5
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prtgkk10 1
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iscf10 -2
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tolwfr10 1.0d-14
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nstep10 1
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nline10 1
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getwfk10 7
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get1den10 4
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qpt11 0.5 0.0 0.5
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prtgkk11 1
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iscf11 -2
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tolwfr11 1.0d-14
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nstep11 1
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nline11 1
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getwfk11 7
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get1den11 5
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# DS12 get the correct ddk
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prtgkk12 1
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rfphon12 0 # no phonons here
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rfelfd12 2 # Activate the calculation of the d/dk perturbation
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qpt12 0.0 0.0 0.0 # This is a calculation at the Gamma point
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iscf12 -3 # The d/dk perturbation must be treated non SC-ly
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tolwfr12 1.0d-14 # Must use tolwfr for non-self-consistent calculations
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nstep12 1
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nline12 1
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getwfk12 7
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get1den12 6
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# the kpoint grid is minimalistic to keep the calculation
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# manageable.
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ngkpt 2 2 4
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kptopt 3
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# as is the kinetic energy cutoff
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ecut 2.0
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# use a centered grid for the kpoints
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nshiftk 1
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shiftk 0.0 0.0 0.0
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#
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# Common data
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#
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acell 2*2.9508 4.6855 Angstr
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angdeg 90 90 120
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nband 8
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nbdbuf 2
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nline 8
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# include metallic occupation function with a small smearing
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occopt 7
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tsmear 0.001
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natom 2
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xred
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0.00 0.00 0.00
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1/3 2/3 1/2
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nstep 100
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ntypat 2
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typat 1 2
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znucl 22 41
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prtnest 1
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fermie_nest 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/22ti.pspnc, 41nb.pspfhi"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_gnu_13.2_serial
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#%% test_chain = t72.abi, t73.abi, t74.abi, t75.abi, t76.abi
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#%% [files]
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#%% files_to_test =
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#%% t72.abo, tolnlines = 11, tolabs = 4.0e-3, tolrel = 1.1, 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
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#%% description = Ground state and phonons of hcp TiNb alloy
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#%%<END TEST_INFO>
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