mirror of https://github.com/abinit/abinit.git
85 lines
2.0 KiB
Plaintext
85 lines
2.0 KiB
Plaintext
# Interpolation of electronic bands.
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ndtset 2
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prtebands 2 # Output bands in gnuplot format.
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ndivsm 20 # The variables below define the k-path
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nkpath 12
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kptbounds
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0. 0. 0.
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0.5 0. 0.5
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0.5 0.25 0.75
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0.375 0.375 0.75
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0. 0. 0.
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0.5 0.5 0.5
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0.625 0.25 0.625
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0.5 0.25 0.75
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0.5 0.5 0.5
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0.375 0.375 0.75
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0.625 0.25 0.625
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0.5 0. 0.5
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#################
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### DATASET 1 ###
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#################
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# SCF run on homogeneous gamma-centered k-mesh.
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# The SCF eigenvalues are then used to interpolate the band structure along the k-path
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# defined by nkpath, kptbounds and ndivsm.
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ngkpt1 8 8 8
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#ngkpt1 32 32 32
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nshiftk1 1
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shiftk1 0.0 0.0 0.0
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tolvrs1 1.0d-10
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einterp1 1 5 0 0 # Activate Fourier interpolation at the end of the SCF cycle.
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# Use 5 star functions per k-point.
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#################
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### DATASET 2 ###
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#################
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# Standard NSCF band structure calculation (mainly used to analyze the quality of the interpolation).
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# Note that here we have to use kptopt instead of nkpath.
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kptopt2 -11
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iscf2 -2
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tolwfr2 1e-14
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getwfk2 1
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getden2 1
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# Common data
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ecut 8.0
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nband 8
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occopt 7 # include metallic occupation function with a small smearing
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tsmear 0.04
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nstep 70
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# Geometry
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acell 3*7.5
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rprim
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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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natom 1
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typat 1
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xred 0.00 0.00 0.00
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ntypat 1
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znucl 13
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al-psval.psp8"
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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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#%% t04.abo, tolnlines=50, tolabs=5.0e-02, tolrel=1.0e-02;
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#%% t04o_DS1_INTERP_EBANDS.data, tolnlines=50, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC
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#%% description =
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#%% Interpolation of electronic bands with two different techniques (star functions and B-spline interpolation)
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#%% topics = ElecBandStructure
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#%%<END TEST_INFO>
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