博文
VASP光学性质计算
||
！++++++++++++++++++++++++++++++++++++++++++++
INCAR parameters
NBANDS=600
LOPTICS= .TRUE.
NEDOS = 2000
!+++++++++++++++++++proc.m++++++++++++++++++++++++++
load sb.dat
load xb.dat
sb_E=sb(:,1);
sb_x=sb(:,2);
sb_y=sb(:,3);
sb_z=sb(:,4);
sb_xy=(sb_x+sb_y)/2;
xb_E=xb(:,1);
xb_x=xb(:,2);
xb_y=xb(:,3);
xb_z=xb(:,4);
xb_xy=(xb_x+xb_y)/2;
%alpha_xy=sqrt(2)*sb_E.*sqrt(sqrt(xb_xy.^2+sb_xy.^2)-sb_xy);
alpha_x=sqrt(2)*sb_E.*sqrt(sqrt(xb_x.^2+sb_x.^2)-sb_x);
alpha_y=sqrt(2)*sb_E.*sqrt(sqrt(xb_y.^2+sb_y.^2)-sb_y);
alpha_z=sqrt(2)*sb_E.*sqrt(sqrt(xb_z.^2+sb_z.^2)-sb_z);
r1=cat(2,alpha_x,alpha_y);
r2=cat(2,sb_E,r1);
r=cat(2,r2,alpha_z);
fid = fopen('dat','wt');
fprintf(fid,'%fn',r);
fclose(fid);
!+++++++++++++++++++++++++++++++++++++++++++++
上面的 sb.dat 和xb.dat 分别为实部和虚部数据(下面的数字可能需要修改，根据数据的行数)
grep -A 20003 REAL OUTCAR | tail -n 20001 > sb.dat
grep -A 20003 IMAG OUTCAR | tail -n 20001 > xb.dat
!+++++++++++++++++++++++++++++++++++++++++++++
用于gnuplot 画图
func.gpl
set ylabel('Absorption Coeffictient')
set xlabel('Phonon Energy /eV')
plot 'dat' u 1:2 w l lw 2 lt 3 t 'x-y direction', 'dat' u 1:3 w l lw 2 lt 2 t 'z-direction'
$gnuplot -persist < func.gpl
https://wap.sciencenet.cn/blog-276702-829656.html
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