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lu_wei07

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[½»Á÷] PWSCF ¾ßÌåʵÀý Ïêϸ½â´ð¸÷ÖÖÎÊÌâ ÒÑÓÐ13È˲ÎÓë

PWSCF ¾ßÌåʵÀý Ïêϸ½â´ð¸÷ÖÖÎÊÌ⣬ժ×ÔÍøÂçÒ»¸öblogblog µØÖ·
http://zhaoyunawuli.blog.163.com ... 976200811147143279/
ÍøÒ׵Ġ ÍøÃû£º ËæÃÎÏë¶ø·É
1,¸½ ´¦ÀíPWSCFÖмÆËãµÃµ½±¾Õ÷ƵÂʵijÌÐò   ×Ô¼ºÐÞ¸ÄÁË
ÓõÄʱºòÐèÒª°Ñ*.freq µÄÎļþ ÊÖ¶¯¸Ä³Éinput.freq
program prog
real, allocatable :: e(:,
real, allocatable :: k(:, ,dk( ,x(
real, dimension(3) ::k0,a
character(len=32):: xx, yy, zz
integer ::   nbands, i, j, n, nk




open(10, file='input.freq', status='old')
read(10,*) xx, yy, nbands, zz, nk
write(*,*)"nk=",nk

allocate(k(nk,3))
allocate(e(nk,nbands))
allocate(dk(0:nk))
allocate(x(1:nk))

open(11,file='phoband.dat')
    do i=1,nk

    read(10,*) (k(i,j),j=1,3)
    read(10,*) (e(i,n),n=1,nbands)
   
        enddo
         
                do n=1,nk
           dk(0)=0
            if (n.eq.1) then
        k0=k(n,
            endif
      a=k(n,-k0
      dk(n)=dk(n-1)+sqrt(dot_product(a,a))
      x(n)=dk(n)     
      k0=k(n,
      enddo

      do i=1,nk
        write(11, 8888) x(i), (e(i,j),j=1,nbands)
      enddo
8888 format (1x, f9.4, 2x ,1000(f12.6,2x))

end program prog
2,´¦ÀíÄÜ´øµÄ³ÌÐòÖÐÔÚ do i=1, nhighk-1 ǰһÐÐ ¼ÓÉÏ
   ntkp=0
ÆäËüµÄÎÒÔÝʱ»¹Ã»Óõ½£¬ÓÐʲôÎÊÌâÏ£Íû¹²Í¬½»Á÷[ Last edited by lu_wei07 on 2013-3-5 at 16:37 ]
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  • ¸½¼þ 1 : PWSCF½Ì³Ì£¬´ÓÈëÃŵ½¾«Í¨.docx
  • 2013-03-04 20:04:39, 45.86 K
  • ¸½¼þ 2 : phfreq.exe
  • 2013-03-05 16:37:30, 349 K

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