Supplement to Osaka2k Department of Computational Nanomaterials Design ISIR, Osaka University
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1 Supplement to Osakak Department of Computational Nanomaterials Design ISIR, Osaka University
2 pwbcd ayband DOS
3 Osakak SCF Technical Report No. 8, [, ] DOS DOS pwbcd ayband pdosdr A. Yanase SFC DOS FCC [?] Mathematica MakeBZ.nb g L g X U Γ W K g : FCC DOS pwbcd pwbcd ayband pdosdr Osakak pwm *.rho k inip *.kpt inip *.inp DOS bcd.para band.para dos.para bcd.para
4 inip_si.inp si.prim pwm_si.rho bcd.para pwbcd bnd_si.out or dos_si.out fort. ayband pdosdr : pwbcd ayband pdosdr pwbcd pwbcd k DOS k band *.tbl XY ayband ayband PostScript Illustrator ayband. bcd.para JobType bnd Input file name si.prim number of k points specifying symmetry lines (NKPTS) 7 KB(), ICB (in prim) G 6 8 K X W L G
5 0 X number of division per line (NDIV) number of levels you want to draw (NBUP) usually NEPC scan zone only (iscan) print control (ilp) use symmetry (isymm) energy unit (ienun=0 for Ry, for ev) 0 JobType xtl.name NKPTS KB, ICB NDIV NBUP iscan ilp isymm ienun = bnd k 0 0 Ry ev pwbcd A B C NKPTS k KB()/ICB primitive base L Γ Γ X X W W K K Γ NDIV NBUP DOS DOS use symmetry k NBUP NBUP NBUP Γ K X(,, 0) W L Γ X(, 0, 0)
6 . pwbcd bnd *.tbl fort. DOS bnd *.out bnd *.tbl E k L Γ X W K Γ..0 E k : Si band ayband ayband spline k
7 ayband pwbcd bcd.para bnd_si.out bnd_fort. fort. ayband ayband.inp ps.file (fort.x) : ayband ayband k fort. k k 0 L fort. KK k ayband KX() k IC k IUD UP() or DOWN() MRR k ayband MRN ayband KX()/IC TSPACE MWEI ayband NST k ayband
8 NEIG k (,, )/0 L conventional base NEIG fort. ayband ayband ayband.inp NONMSPIN-ORBIT NLCOMP NSPIN IFILE 0 JPR JMARK IPOINT JOPT EMIN EMAX YM XM 0 energy scale (0:Ry, :ev) LD DT W K SM 0. Fermi level Si PseudoPotential MAGNET NLCOMP, NSPIN,IFILE IFILE IPR, JMARK,IPOINT IPR 0 IPR= JMARK, IPOINT JMARK 0 IPOINT JMARK= 6 C IPOINT JOPT k JOPT= E0, EM, YM, XM y x mm energy scale Osakak 6
9 NAXM k k k k NAXM EF TITLE ayband pwbcd MAGNET NSPIN : specification of ayband MAGNET NSPIN meaning NONM 0 MAGN spin up band spin down band both bands SPIN 0 spin-orbital band JMARK : format of plotting points meaning 0 no symbol mark by labels mark by circled numbers mark by crosses however, no connection line symmetry symmetry decomposition ayband 6 7
10 Energy \Ry\ Γ Σ K S X Z W Q L Λ Γ X A A 6 6 E F Si PseudoPotential : ayband Si k JMARK= Energy \Ry\ Γ X JMARK= Γ X JMARK= Γ X JMARK= 6: JMARK TSPACE ayband GaAs T d 8
11 ayband ray, projective, or multiplier representation TSPACE Koster [?] TSPACE TSIRDS TSPACE D(α) k Γ(α) D(α) = exp(ik τ α )Γ(α) () τ α α nonprimitive translation D(α) nonprimitive translation nonsymmorphic Si TSIRDS IMR NO DIMENSION= IMR NO DIMENSION= IMR NO DIMENSION= IMR NO DIMENSION= IMR NO DIMENSION= I J J I fort. TSPACE[?] Koster[?] 0 Kovalev[?] Bradley Cracknell[?] TSPACE Mulliken BSW 9
12 : D Γ τ = (/, /, /) TSPACE D E C C σ v σ d Γ E C C σ v σ d τ τ τ τ η η - - η η η η η η η = exp[ ik τ] D(α) C v Γ(α) η k 0 C v X IMR NO DIMENSION= IMR NO DIMENSION= IMR NO DIMENSION= J I J I J I I J IMR NO DIMENSION= I J I J I J J I Koster[?] Γ(α) pwbcd fort.8 th point = 0 0 0/ 0 X Characters 0
13 : X D Γ 0 TSPACE D E C x C σ d Γ E C x C σ d τ τ X 0 X 0 X 0 - X 0 - X - i 0 X - 0 X - -i 0 X #IR= ND= MG= 6 JG= Re= Im= JG= 0 6 Re= Im= ctrlvar bcd.f90 INTEGER :: dorg0symm=0! D or G 0 wfncalc.f90 WfnMain!print the character table! choose one of them! CALL PrintChars(luchrs,dorg0symm,KBC,ICB,NRK,0) CALL PrintCharElmnts(luchrs,dorg0symm,KBC,ICB,NRK,NDR,0)! CALL Test_Herring(luchrs,KBC,ICB)! CALL USE_TSIRMR(lulog, NRK,KBC,ICB)
14 IF (iscan/=) CYCLE branch_loop PrintChars PrintCharElmnts. pwbcd bcd.para JobType bnd Input file name fe.prim number of k points specifying symmetry lines (NKPTS) 6 KB(), ICB (in prim) 0 0 N P G - H 0 0 N G number of division per line (NDIV) number of levels you want to draw (NBUP) 0 inip *.inp pwm pwm *.inp pwbcd inip *.inp pwm *.inp. bcd.para pwbcd. inip *.inp inip. pwm *.inp pwm.para
15 Energy \Ry\ Fe PseudoPotential N D P Λ Γ H G N Σ Γ E F 7: Band diagram of Fe. displayed. Both of down (solid line) and up (dashed line) bands are. pwbcd fort. ayband ayband ayband.inp MAGN 0 9 NLCOMP NSPIN IFILE 0 JPR JMARK IPOINT(character) EMIN EMAX YM XM D LD DT G SM.0 Fermi lev Fe PseudoPotential MAGNET NSPIN 7
16 : specification of ayband MAGNET NSPIN meaning NONM 0 MAGN spin up band spin down band both bands SPIN 0 spin-orbital band 6 pwbcd N pw 0000 SCF fort. P ayband 6. pwbcd bcd.para OPTION BEGIN eks_method= OPTION END itermaxwfn= npathcg= SCF CG
17 6. JobType bnd Input file name si.prim number of k points specifying symmetry lines (NKPTS) KB(), ICB (in prim) G 0 X Z number of division per line (NDIV) number of levels you want to draw (NBUP) usually NEPC 8 scan zone only (iscan) print control (ilp) use symmetry (isymm) energy unit (ienun=0 for Ry, for ev) 0 OPTION BEGIN eks_method= OPTION END bnd si.tbl 8 ayband [] No. 8 [] No. Fe
18 Energy \Ry\ Si PseudoPotential Γ X ZP K S X E F 8: Band diagram of Si 6
CMP Technical Report No. 92 DOS Department of Computational Nanomaterials Design ISIR, Osaka University
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