Crystalline nickel †This tutorial explains how to perform a spin-polarized calculation and how to perform the electronic structure analysis. SCF calculation †To calculate a system with spin polarization, one needs to set NSPIN=2 and nonzero initial magnetizatin (ZETA1). With this input file, densities of states projected onto the atomic orbitals (AO_LDOS or PDOS) are printed in the output file.
Band structure calculation †After the SCF calculation, perform a non-SCF band structure calculation by setting ICOND=22 and high-symmetry k-points in the &KPOINTS_BAND...&END block
Postprocessing †To plot the band strcture of a spin polarized system, perfrom the following > energy2band -s and input the number of bands, the number of bands used to plot the band, the number of k-points, and the Fermi level. DO NOT forget to add the option "-s", which is necessary for the spin-polarized system. Then one obtain "band_up.data" and "band_dw.data" for spin-up and spin-down states, respectively, which can be used to plot the band structure using gnuplot, xmgrace, or alike. Here is an example of the gnuplot script set terminal postscript eps 'Helvetica' 22 set output 'band.eps' emin=-10.0 emax=10.0 xmin=0.0 xmax=2.88194910 G=0.0 X=0.93778885 W=1.40668328 L=2.06980013 G2=2.88194910 offset=0.75 set xrange [xmin:xmax] set yrange [emin:emax] set key top left unset xtics unset xlabel set ylabel 'E-E_F (eV)' set xzeroaxis set arrow from X,emin to X,emax nohead set arrow from W,emin to W,emax nohead set arrow from L,emin to L,emax nohead set label '{/Symbol G}' at G,emin-offset center set label 'X' at X,emin-offset center set label 'W' at W,emin-offset center set label 'L' at L,emin-offset center set label '{/Symbol G}' at G2,emin-offset center plot 'band_up.data' using 1:2 with lines title 'Spin-up' lt 1 lw 3, 'band_dw.data' using 1:2 with lines title 'Spin-down' lt 2 lw 3 Using this script one gets the following band structure of fcc Ni: The total density of states is written to "dos.data" and can be plotted. Following is an example gnuplot script: set terminal postscript eps 'Helvetica' 22 set output 'dos.eps' set xrange [-10:5] set yrange [-3.5:3.5] set xzeroaxis lt 1 set yzeroaxis set key left top set xlabel 'E-E_F (eV)' set ylabel 'Density of states (states/eV)' plot 'dos.data' using ($1):($2) title 'Spin-up' with lines lt 1 lw 2,\ '' using ($1):(-$3) title 'Spin-down' with lines lt 2 lw 2 and the resulting figure looks like this: |