mirror of https://github.com/abinit/abinit.git
107 lines
2.5 KiB
Plaintext
107 lines
2.5 KiB
Plaintext
# Semiconductor rocksalt PbTe
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# Computation of electric field response and Born effective charges
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# Presently without spin-orbit
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# But should be later with spin-orbit.
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# A breaking of symmetry is produced. Why ? Should be investigated ...
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ndtset 3
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#Later, should be replaced by
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#ndtset 5
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#Datasets 1 : GS
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#Dataset 2 : ddk
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rfelfd2 2
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rfdir2 1 0 0
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nqpt2 1
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getwfk2 -1
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getddk2 2
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kptopt2 2
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iscf3 -3
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#Dataset 3: electric field + phonon response
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rfelfd3 3
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rfphon3 1
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rfdir3 1 1 1
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nqpt3 1
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getwfk3 -2
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getddk3 -1
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kptopt3 2
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#Dataset 4: shifted q point
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nqpt4 1 iscf4 -2 qpt4 0.005 0.005 0.005
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getden4 -3 getwfk4 -3
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kptopt4 3
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#Phonon calculation at shifted q
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nqpt5 1 qpt5 0.005 0.005 0.005
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diemac5 15
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diemix5 0.15
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getwfk5 -4 getwfq5 -1
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rfphon5 1
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rfdir5 1 1 1
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nstep5 100
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kptopt5 3
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# non-spinor wavefunctions, with SO coupling
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nband 5
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# spinor wavefunctions, with SO coupling
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#nspinor 2
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#nband 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*6.0d0
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rprim 0 0.5 0.5 0.5 0 0.5 0.5 0.5 0
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ecut 2.0d0
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natom 2
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#nshiftk 4
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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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rfdir 1 1 1
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#shiftk 0.5 0.5 0.5
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# 0.5 0 0
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# 0 0.5 0
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# 0 0 0.5
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tolwfr 1.0d-16
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typat 1 2
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xred 3*0.0d0 3*0.5d0
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znucl 82 52
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kptopt 1
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#ngkpt 2 2 2
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ngkpt 1 1 1
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shiftk 0 0 0
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "82pb.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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#%% t25.abo, tolnlines = 6, tolabs = 2.0e-5, tolrel = 3.0e-5, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT, SOC
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#%% description =
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#%% PbTe in rocksalt structure
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#%% Test the computation of phonons, dielectric tensor and Born effective
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#%% charges, with and without spin-obit coupling.
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#%% BUG : even without spin-orbit coupling, with ngkpt 2 2 2
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#%% the Born effective charges are not symmetric, why ??
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#%% BUG : even with only Gamma point, the dynamical matrix is not symmetric :
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#%% 3 2 1 1 -0.0488343140 0.0000000000
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#%%<END TEST_INFO>
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