mirror of https://github.com/abinit/abinit.git
77 lines
1.6 KiB
Plaintext
77 lines
1.6 KiB
Plaintext
# Semiconductor rhombohedral GeTe
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# Computation of electric field response and Born effective charges
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#prtvol 10
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ndtset 9 udtset 3 3
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#Datasets ?1 : GS
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#Dataset ?2 : ddk
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rfelfd?2 2
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nqpt?2 1
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getwfk?2 -1
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kptopt?2 2
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#Dataset ?3: electric field + phonon response
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rfelfd?3 3
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rfphon?3 1
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nqpt?3 1
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getwfk?3 -2
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getddk?3 -1
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kptopt?3 2
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#Datasets 1? : scalar wavefunctions
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#Datasets 2? : spinor wavefunctions, but no SO coupling
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nspinor2? 2
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nband2? 10
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so_psp2? 0 0
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#Dataset 3? : spinor wavefunctions, with SO coupling
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nspinor3? 2
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nband3? 10
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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acell 3*8.0d0
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angdeg 3*58.59
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ecut 2.0d0
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natom 2
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nband 5
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nstep 20
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ntypat 2
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qpt 3*0.0d0
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rfphon 0
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tolwfr 1.0d-16
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typat 1 2
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xred 3*0.235d0 3*-0.235d0
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znucl 32 52
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kptopt 1
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ngkpt 2 2 2
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "32ge.4.hgh, 52te.6.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t24.abo, tolnlines = 15, tolabs = 5.000e-01, tolrel = 3.000e-02, 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 = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% GeTe in rhombohedral structure
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#%% Test the computation of phonons, dielectric tensor and Born effective
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#%% charges, with and without spin-orbit coupling.
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#%%<END TEST_INFO>
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