real U2(100), U1(100), U0(100) open (20,file="laine.xyz") alpha=0.01 nt=100 nat=100 do i=1,100 U1(i)=0. U0(i)=0. U2(i)=0. enddo U1(50)=0.1 U0(50)=0.1 do k=1,nt write(20,"(i5)") nat write(20,"('aaaaaaa')") do i=2,99 U2(i)=alpha*(U1(i+1)-2.*U1(i)+U1(i-1)) * +2.*U1(i)-U0(i) enddo U2(1)=0. U2(100)=0. do i=1,100 U0(i)=U1(i) U1(i)=U2(i) enddo do kk=1,nat write(20,"('H',2f15.5,' 0.')") kk*0.1,U2(kk)*100. enddo enddo stop end