mirror of https://github.com/abinit/abinit.git
107 lines
2.1 KiB
Plaintext
107 lines
2.1 KiB
Plaintext
#BaO localisation tensor
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#-----------------------------------------
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prtbbb 1
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#Cell definition
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#***********************
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acell 1.0334455587E+01 1.0334455587E+01 1.0334455587E+01
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rprim 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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#Atom definition
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#*********************
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ntypat 2
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znucl 56 8
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ixc 3
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natom 2
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typat 1 2
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xred 0.0 0.0 0.0
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0.5 0.5 0.5
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#Plane waves, and k-point grid
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#******************************************************************
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ecut 5
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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#SCF procedure
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#*******************************
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nstep 100
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diemac 12.0
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ndtset 4
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#DATASET 1 : SC run
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#******************
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prtden1 1
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kptopt1 1
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toldfe1 1.0d-10
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#DATASET 2 : NSC run
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#*******************
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iscf2 -2
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getwfk2 -1
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getden2 -1
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tolwfr2 1.0d-20
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kptopt2 2
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nband2 8
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#DATASET 3 : ddk + localization
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#******************************
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getwfk3 2
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getddk3 3
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# ird1wf3 1
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rfelfd3 2
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tolwfr3 1.0d-20
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nband3 8
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kptopt3 2
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#DATASET 4 : phonon + electric field
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#***********************************
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getwfk4 2
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getddk4 3
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rfelfd4 3
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rfphon4 1
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toldfe4 1.0d-10
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nband4 8
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kptopt4 2
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nbdbuf 0
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "56ba.psp_mod, 8o.psp_mod"
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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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#%% t77.abo, tolnlines = 45, tolabs = 4.0e-03, tolrel = 1.001e+00, 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. Veithen
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#%% keywords = NC, DFPT
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#%% description =
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#%% BaO crystal.
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#%% Computation of band-by-band decomposition of Born effective charges.
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#%% Also, computation of the electronic localization tensor,
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#%% and its band-by-band decomposition.
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#%%<END TEST_INFO>
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