# Interpolation of electronic bands. ndtset 3 prtebands 2 # Output bands in gnuplot format. ndivsm 20 # The variables below define the k-path nkpath 12 kptbounds 0. 0. 0. 0.5 0. 0.5 0.5 0.25 0.75 0.375 0.375 0.75 0. 0. 0. 0.5 0.5 0.5 0.625 0.25 0.625 0.5 0.25 0.75 0.5 0.5 0.5 0.375 0.375 0.75 0.625 0.25 0.625 0.5 0. 0.5 ################# ### DATASET 1 ### ################# # SCF run on homogeneous gamma-centered k-mesh. # The SCF eigenvalues are then used to interpolate the band structure along the k-path # defined by nkpath, kptbounds and ndivsm. ngkpt1 8 8 8 #ngkpt1 32 32 32 nshiftk1 1 shiftk1 0.0 0.0 0.0 tolvrs1 1.0d-10 einterp1 1 5 0 0 # Activate Fourier interpolation at the end of the SCF cycle. # Use 5 star functions per k-point. ################# ### DATASET 2 ### ################# # Standard NSCF band structure calculation (mainly used to analyze the quality of the interpolation). # Note that here we have to use kptopt instead of nkpath. kptopt2 -11 iscf2 -2 tolwfr2 1e-14 getwfk2 1 getden2 1 ################# ### DATASET 3 ### ################# # Use B-spline to interpolate the eigenvalues # along the path defined by nkpath, kptbounds and ndivsm. ngkpt3 8 8 8 #ngkpt3 32 32 32 nshiftk3 1 shiftk3 0.0 0.0 0.0 getwfk3 1 getden3 1 einterp3 2 3 3 3 # (cubic) B-spline interpolation iscf3 -2 tolwfr3 1e-14 # Common data ecut 8.0 nband 8 occopt 7 # include metallic occupation function with a small smearing tsmear 0.04 nstep 70 # Geometry acell 3*7.5 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 natom 1 typat 1 xred 0.00 0.00 0.00 ntypat 1 znucl 13 #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t04.out, tolnlines=50, tolabs=5.0e-02, tolrel=1.0e-02; #%% t04o_DS1_INTERP_EBANDS.data, tolnlines=50, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t04o_DS3_INTERP_EBANDS.data, tolnlines=50, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% psp_files = Al-psval.psp8 #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC #%% description = #%% Interpolation of electronic bands with two different techniques (star functions and B-spline interpolation) #%% topics = ElecBandStructure #%%