mirror of https://github.com/abinit/abinit.git
157 lines
3.5 KiB
Plaintext
157 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 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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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
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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 1.0d-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 1/2 0.0 0.0
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qpt4 1/2 1/2 1/2
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# DS6 get ddk
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rfphon5 0 # no phonons here
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rfelfd5 2 # Activate the calculation of the d/dk perturbation
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qpt5 0.0 0.0 0.0 # This is a calculation at the Gamma point
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iscf5 -3 # The d/dk perturbation must be treated non SC-ly
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tolwfr5 1.0d-14 # Must use tolwfr for non-self-consistent calculations
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# WF on full BZ
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tolwfr6 1.0d-14
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prtwf6 1
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prtden6 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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# Compute the GKK correctly (no jauge problem)
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# This step is very quick as NSCF+nstep 1
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qpt7 0.0 0.0 0.0
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prtgkk7 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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qpt8 1/2 0.0 0.0
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prtgkk8 1
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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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qpt9 1/2 1/2 1/2
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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 6
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get1den9 4
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# DS12 get the correct ddk
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prtgkk10 1
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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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qpt10 0.0 0.0 0.0 # 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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# the kpoint grid is minimalistic to keep the calculation
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# manageable.
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ngkpt 4 4 4
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nshiftk 1
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shiftk
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0. 0. 0.
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#1/3 1/3 1/2
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#2/3 2/3 1/2
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kptopt 3
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# as is the kinetic energy cutoff
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ecut 4.0
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#
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# Common data
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#
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acell 3*6.3840956994
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rprim -0.5 0.5 0.5 # BCC primitive vectors (to be scaled by acell)
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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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 1
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typat 1
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xred
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0.00 0.00 0.00
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nstep 100
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ntypat 1
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znucl 3
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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 "03-Li.psp"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t90.abi, t91.abi, t92.abi
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##%% test_chain = t90.abi, t91.abi, t92.abi, t93.abi, t94.abi
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#%% no_check = yes
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#%% [files]
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#%% files_to_test =
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#### The comparison of the output file has been disabled: this test
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#### fails on several slaves due to a different number of SCF cycles
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#### Finding the magic numbers that make the test pass everywhere is a tricky business.
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####%% t90.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 = B. Xu
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#%% keywords = NC, DFPT
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#%% description =
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#%% Ground state and phonons of bcc Li
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#%% topics = ElPhonInt
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#%%<END TEST_INFO>
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