mirror of https://github.com/abinit/abinit.git
51 lines
1.0 KiB
Scilab
51 lines
1.0 KiB
Scilab
clear
|
|
format(20)
|
|
|
|
// Lattice parameters of equilibrum structure
|
|
// ******************************************
|
|
acell = [ 7.5232751513E+00 7.5232751513E+00 7.5232751513E+00];
|
|
rprim = [ 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
|
|
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
|
|
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00];
|
|
|
|
|
|
|
|
rprimd(1,1:3) = rprim(1,1:3)*acell(1);
|
|
rprimd(2,1:3) = rprim(2,1:3)*acell(2);
|
|
rprimd(3,1:3) = rprim(3,1:3)*acell(3);
|
|
|
|
// Define strain tensor
|
|
// ********************
|
|
e1 = 0;
|
|
e2 = 0;
|
|
e3 = 0;
|
|
e4 = -0.01;
|
|
e5 = 0;
|
|
e6 = 0;
|
|
|
|
e = [ e1 e6/2 e5/2
|
|
e6/2 e2 e4/2
|
|
e5/2 e4/2 e3 ];
|
|
|
|
rd(1:3,1:3) = 0;
|
|
for i = 1:3
|
|
for j = 1:3
|
|
for k = 1:3
|
|
rd(i,j) = rd(i,j) + rprimd(i,k)*e(k,j);
|
|
end
|
|
end
|
|
end
|
|
rd = rd + rprimd
|
|
|
|
for i = 1:3
|
|
ac(i) = sqrt(rd(i,1)**2 + rd(i,2)**2 + rd(i,3)**2);
|
|
rp(i,1:3) = rd(i,1:3)/ac(i);
|
|
end
|
|
rp
|
|
ac
|
|
|
|
//c0 = rprimd(1,:)+rprimd(2,:)+rprimd(3,:)
|
|
//c = rd(1,:) + rd(2,:) + rd(3,:)
|
|
//(c(3) - c0(3))/c0(3)
|
|
|