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buddy006

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在线: 219.4小时
虫号: 273837
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性别: GG
专业: 半导体晶体与薄膜材料

[求助] 费米能级电荷密度文件读取报错，求助

大家好，想计算一下费米能级附件的电荷分布，通过设置INCAR中的 LPARD值，已经达到了PARCHG文件，想通过下面的脚本，读取电荷文件，然后分别输出spin-down 和spin-up电荷密度，但运行后总是提示，
line1: program: comand not found
command not foundy-1.f:line 2 :
line3: ccccc: command not found
line4:ccccc: command not found
conmand not foundy-1.f:line 5:
line6:syntax error near unexpected token '('
line6:'    implicit double precision ( a-h, o-z )
下面是我用的脚本，哪位帮忙看一下，什么地方有问题，多谢了。
**************************************************
program plot_chargedensity

ccccc This program read the vasp charge density file and write them in a matrix.
ccccc This matrix has a dimension of nx*ny*nz.

   implicit double precision (a-h,o-z)

   character*20 file1

   character*20 filename

c    real*8, allocatable, dimension (:,:,

:: dens_up
c real*8, allocatable, dimension (:,:,

:: dens_down
c real*8, allocatable, dimension(

:: dens_tmp

   real*8 dens_up(108,108,180)
   real*8 dens_down(108,108,180)
   real*8 dens_tmp(108*108*180)
   write(6,*)  "input the charge density file name"
   read(5,*)  filename

c    write(6,*) "input the values of nx, ny, nz:"
c    read(5,*) nx,ny,nz
   nx = 108
   ny = 108
   nz = 180
   m1=nx*my*nz
   m2=m1/10
c    allocate(dens_up(nx,ny,nz))
c    allocate(dens_up(nx,ny,nz))
c    allocate(dens_tmp(m1))

   open(12,file=filename)

c    The first lines you don not want
   do i=1,42
   read(12,*)
   end do
c    begin to read the spin up-charge density
   do i=1,m2
   m3=(i-1)*5
   read(12,*)dens_tmp(m3+1),dens_tmp(m3+2),dens_tmp(m3+3),
   * dens_tmp(m3+4),dens_tmp(m3+5),dens_tmp(m3+6),dens_tmp(m3+7),
   * dens_tmp(m3+8),dens_tmp(m3+9),dens_tmp(m3+10)
   end do
   do m=1,m1
   k=(m-1)/(nx*ny)+1
   i=(m-1-(k-1)*nx*ny)/ny+1
   j=m-(k-1)*nx*ny-(i-1)*ny
   dens_up(i,j,k)=dens_tmp(m)
   end do



c    The some lines between up and down you don not want
   do i=1,2
   read(12,*)
   end do


c    begin to read the spin up-charge density
   do i=1,m2
   m3=(i-1)*10
   read(12,*)dens_tmp(m3+1),dens_tmp(m3+2),dens_tmp(m3+3),
   * dens_tmp(m3+4),dens_tmp(m3+5),dens_tmp(m3+6),dens_tmp(m3+7),
   * dens_tmp(m3+8),dens_tmp(m3+9),dens_tmp(m3+10)
   end do
   do m=1,m1
   k=(m-1)/(nx*ny)+1
   i=(m-1-(k-1)*nx*ny)/ny+1
   j=m-(k-1)*nx*ny-(i-1)*ny
   dens_up(i,j,k)=dens_tmp(m)
   end do



   open(13,file="charge-up.out"

   rewind(13)
   do i=1,nx
   write(13,101) ((dens_up(i,j,45)+dens_down(i,j,45))/2.0,j=1,ny)
   end do


   open(14,file="charge-down.out"

   rewind(14)
   do i=1,nx
   write(14,101) ((dens_up(i,j,45)-dens_down(i,j,45))/2.0,j=1,ny)
   end do


  101  format(300(F12.8,2X))


   close(12)
   close(13)
   close(14)
   end

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