Abinit band calculation

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□ case_band.files • ----- • case_band.in • case_band.out • caseo • case_bando • case_bandtmp • Ti.GGA_PBE-JTH.xml • C.GGA_PBE-JTH.xml • ----- • □ case_band.in • ----- • SCF Calculation data • Cif2cell data • Structural parameters • acell 3*8.1768448347 • rprim 0.000000000000000 0.500000000000000 0.500000000000000 • 0.500000000000000 0.000000000000000 0.500000000000000 • 0.500000000000000 0.500000000000000 0.000000000000000 • • natom 2 • ntypat 2 • typat 1 2 • znucl 22 6 • xred 0.000000000000000 0.000000000000000 0.000000000000000 • 0.500000000000000 0.500000000000000 0.500000000000000 • Common • change ngkpt 4 4 4 (SCF), 8 8 8 (DOS) • #ngkpt 4 4 4 • Triclinic, Monoclinic, Orthorhombic, Tetragonal, • Trigonal, Rhombohedral, and Cubic (no F type) case • nshiftk 1 • shiftk 0.5 0.5 0.5 • #----- • #spgroup 174, 176, 180, 182, 186, 192, 194 • Hexagonal case • nshiftk 1 • shiftk 0.0 0.0 0.5 • #----- • #spgroup 216, 225, 227 • Cubic (F type) case • nshiftk 4 • shiftk 0.5 0.5 0.5 • 0.5 0.0 0.0 • 0.0 0.5 0.0 • 0.0 0.0 0.5 • ecut 15. • pawecutdg 15. • nsppol 2 • #toldfe 1.0d-6 • DOS INPUT • #iscf -2 #DOS calculation • #prtdos 2 #2:TDOS, 3:PDOS and PAW_DOS • ##prtdosm • #pawprtdos 0 #0:TDOS, 3:PDOS • ##nband 30 • #tolwfr 1.0e-10 • #dosdeltae 0.00100 #Ha • ##enunit 1 • band dispersion INPUT • iscf -2 #band calculation • #getden -1 • #nband 30 • tolwfr 1.0e-10 • #enunit 1 • band dispersion (FCC) • kptopt -5 #kptbounds and ndivk • kptbounds #kptopt -5, 5+1 = 6 points • 0.5 0.25 0.75 # W • 0.5 0.5 0.5 # L • 0.0 0.0 0.0 # Gamma • 0.5 0.0 0.5 # X • 0.75 0.25 0.5 # W • 0.75 0.375 0.375 # K • ndivk 20 40 40 20 10 # divisions of the 5 segments, delimited • by 6 points. • ----- • □ Command (band dispersion) • scripts/post_processing • 1) python AbinitBandStructureMaker.py • 2) case.out • 3) gedit case.out.dbs • NUMBER OF VALENCE BANDS: • input nband -1 • 4) python AbinitBandStructureMaker.py • 5) case.out.dbs • 6) xmgrace case.out.dbs.agr

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