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program main
implicit none
integer i,j,k
real*8,dimension(5000,160) :: xb,yb,zb,r,s
real*8,dimension(160)::t
real*8,dimension(4999)::r2,ms
real*8 dx,dy,dz
real*8,parameter :: npart=160,nstep=5000
real*8,parameter :: a=9.9222,b=15.9344,c=11.4808,dt=1

open (8,file='xdatcar')
   do i=1,5000
     do j=1,160
   read(8,*)xb(i,j),yb(i,j),zb(i,j)
        xb(i,j)=xb(i,j)*a
    yb(i,j)=yb(i,j)*b
        zb(i,j)=zb(i,j)*c
      end do
   end do  ! to abtain the real coorditate of these atoms, and store them in 2d arrays.
   
   
   do i=1,160
      ms=0
         do k=1,4999
           r2=0
          do j=1,k,4999
          
           dx=xb(i+160*(k+j-1),i)-xb(i+160*(j-1),i)
       dx=dx-a*aint(dx/a)
       dy=yb(i+160*(k+j-1),i)-yb(i+160*(j-1),i)
       dx=dy-b*aint(dy/b)
           dz=zb(i+160*(k+j-1),i)-zb(i+160*(j-1),i)
       dz=dz-c*aint(dz/c)
     
       r2=dx**2+dy**2+dz**2+r2
     end do
         
         ms=r2/(5000-k)
         open (9,file='all msd.txt')
         write(9,*)ms

        end do ! end up the k loop  
  
  end do

end
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jjdg: ½ð±Ò+1, ¸Ðл²ÎÓë 2013-02-28 00:23:39
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jjdg: ½ð±Ò+1, ÐÁ¿àÁË 2013-02-28 00:23:28
ÄÁÑ©³¤¿Õ: ½ð±Ò+4, ¡ï¡ï¡ïºÜÓаïÖú, ºÃµÄ£¬Ð»Ð»ÄãÁË¡£ÎÒÔٺúÿ´¡£ÔÙµ÷µ÷ÊÔÊÔ 2013-02-28 19:25:48
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dx=xb(i+160*(k+j-1),i)-xb(i+160*(j-1),i)
dy=yb(i+160*(k+j-1),i)-yb(i+160*(j-1),i)
dz=zb(i+160*(k+j-1),i)-zb(i+160*(j-1),i)
4Â¥2013-02-27 11:52:50
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weiwei43

ÖÁ×ðľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by ÄÁÑ©³¤¿Õ at 2013-02-27 09:40:39
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