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xiaowenzhi16

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gaofenglili

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qasd(½ð±Ò+2,VIP+0):лл~ 5-13 21:07
xiaowenzhi16(½ð±Ò+3,VIP+0):ллÀ²£¬¹ýÒ»ÏÂÔÙ¸øÅ¶¡£ 5-13 22:20
xiaowenzhi16(½ð±Ò+1,VIP+0):лл 5-14 12:00
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2Â¥2009-05-13 20:56:31
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xiaowenzhi16

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3Â¥2009-05-13 22:19:11
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y1ding

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xiaowenzhi16(½ð±Ò+3,VIP+0)::ллÀ²£¬¹ýÒ»ÏÂÔÙ¸øÅ¶ 5-14 10:15
xiaowenzhi16(½ð±Ò+1,VIP+0):лл 5-14 12:00
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Originally posted by xiaowenzhi16 at 2009-5-13 22:19:
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4Â¥2009-05-14 09:21:53
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xiaowenzhi16

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

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5Â¥2009-05-14 10:14:22
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µÆËþÊØÍûÕß

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xiaowenzhi16(½ð±Ò+6,VIP+0):ʵÔÚÊÇÌ«¸ÐлÀ²¡£ÒÔºó»¹ÒªÂé·³ÄãµÄ¡£ 5-14 12:00
wuchenwf(½ð±Ò+10,VIP+0):лл 5-14 23:01
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program readcharge4vasp
!..............................................................
!    read density from name=CHG file of VASP
!..............................................................
!    spin =0 - total charge \____ only for CHGCAR
!         =1 - spin density /
!..............................................................

character title*20,type_coodinates*20
integer :: natoms=0,NGX,NGY,NGZ,n=1,totalatoms=0,spin
integer,allocatable :: ntypat(
real*8 :: scale, basic_vectorx,basic_vectory,basic_vectorz
real*8, allocatable :: grid(:,:,
write(*,*)'Number of atom types in the unit cell'
read(*,*) n
write(*,*)'Charge density or spin density? (0 or 1)'
read(*,*) spin
allocate(ntypat(n))
open(unit=11,file='CHG')
if (spin==0) then
   open(unit=12,file='Charge_Density.vasp')
else if (spin==1) then
   open(unit=12,file='Spin_Density.vasp')
end if

read(11,'(A15)') title
write(12,'(a15)') title
read(11,*) scale
write(12,"(F6.3)" scale

do i=1,3
read(11,*) basic_vectorx,basic_vectory,basic_vectorz
write(12,'(3F13.7)')basic_vectorx,basic_vectory,basic_vectorz
end do
read(11,*) (ntypat(i),i=1,n)
write(12,*) (ntypat(i),i=1,n)

read(11,*) type_coodinates
write(12,*) type_coodinates

do i=1,n
totalatoms=ntypat(i)+totalatoms
end do

do i=1,totalatoms
read(11,*) x,y,z
write(12,"(3F11.7)" x,y,z
end do
read(11,*)
write(12,*)

read(11,*) NGX,NGY,NGZ
write(12,'(3I5)') NGX,NGY,NGZ
allocate(grid(NGX,NGY,NGZ))

if (spin==1) then
   read(11,"(10E12.5E2)" (((grid(i,j,k),i=1,NGX),j=1,NGY),k=1,NGZ)
   read(11,*)
else if (spin==0) then
end if

read(11,"(10E12.5E2)" (((grid(i,j,k),i=1,NGX),j=1,NGY),k=1,NGZ)
write(12,"(10E13.5E2)" (((grid(i,j,k),i=1,NGX),j=1,NGY),k=1,NGZ)
close(11)
close(12)
end


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[ Last edited by µÆËþÊØÍûÕß on 2009-5-14 at 12:18 ]
6Â¥2009-05-14 11:25:56
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ddang100

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xiaowenzhi16(½ð±Ò+1,VIP+0):лл¸úÌû 5-14 12:01
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mywai520

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×ÓÐéÎÚÓÐ5388

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9Â¥2009-05-14 15:16:10
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y1ding

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

¡ï
wuchenwf(½ð±Ò+1,VIP+0):лл 5-14 23:02
ÒýÓûØÌû:
Originally posted by ddang100 at 2009-5-14 11:30:
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