24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

mengfc

金虫 (正式写手)

1ST强帖: 1
应助: 20 (小学生)
金币: 1301.2
散金: 1807
红花: 5
帖子: 927
在线: 524.4小时
虫号: 818484
注册: 2009-07-30
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] vasp gk.x文件生成KPOINTS出错已有1人参与

请教各位，我自己写了一个syml文件。但用编译的gk.x执行时只出现如下内容：
“
k-points along high symmetry lines
-1225672974
Reciprocal
”
请问这是什么问题?
我的syml文件如下：
2
25
G 0.0 0.0 0.0
M 0.0 0.5 0.0
50.041423917  0.005031325  0.000000000    0.019983444 -0.000002011  0.000000000
0.000248027  2.465241129  0.000000000 -0.000040784  0.405639837  0.000000000
0.000000000  0.000000000 29.937787689    0.000000000  0.000000000  0.033402602
-8.0  8.0
-3.7306
gk.f文件如下，我是使用 ifort -O gk.f命令进行编译的。
c +---------------------------------------------------------
c |  For generating k-points along the high-symmetry lines in
c |  Brillouin zone and for calculate band-structures !
c |
c |  OK for "VASP" package
c |                               Modified by Hou Zhufeng
c +----------------------------------------------------------
C ---------'syml'---------
c 6                   : nhighk
c 20  20  20  10  20 : ndiv(i)
c X 0.5 0.0 0.5 : labhk(1),phighk(1,1),........
c G 0.0 0.0 0.0
c L 0.5 0.5 0.5
c W 0.5 0.25 0.75
c K 0.375  0.375  0.75
c G 0.0 0.0 0.0
cc 0.000  2.449  2.449  -0.204158033  0.204158033  0.204158033
cc 2.449  0.000  2.449 0.204158033 -0.204158033  0.204158033
cc 2.449  2.449  0.000 0.204158033  0.204158033 -0.204158033
c -20.0  20.0          :emin, emax
c 0.0                :efermi
c direct & reciprocal lattice vectors over 'emin, emax' line
C -----------------------
c    max k-points = 200
   program  gk
   implicit real*8 (a-h,o-z)
   character*2 labhk
   dimension tkpt(200,3),pk(200,3),phighk(10,3)
   dimension disk(200),dish(10),labhk(10)
   dimension ndiv(10)
c
   open(5,file='syml',status='old')
   open(7,file='inp.kpt')
   open(8,file='KPOINTS')
c
   read(5,*) nhighk
   read(5,*) (ndiv(i),i=1,nhighk-1)

   do i=1,nhighk-1
         ntkp=ntkp+ndiv(i)
   enddo
   ntotkpt=ntkp+1

   if(nhighk>10)then
      write(*,*)'Number of high-symmetry k points must < 10!'
      STOP
   endif
   if(ntotkpt>200)then
      write(*,*)'Total number of k points must <= 200!'
      STOP
   endif

   do i=1, nhighk
      read(5,*)  labhk(i),(phighk(i,j),j=1,3)
   enddo
   write(*,*) (labhk(i),i=1,nhighk)
c
c----- generating k-points along high symmetric lines --------
c
c
   pk(1,1)=phighk(1,1)
   pk(1,2)=phighk(1,2)
   pk(1,3)=phighk(1,3)
   ii=1
   do i = 2, nhighk
      delx = (phighk(i,1) - phighk(i-1,1))/float(ndiv(i-1))
      dely = (phighk(i,2) - phighk(i-1,2))/float(ndiv(i-1))
      delz = (phighk(i,3) - phighk(i-1,3))/float(ndiv(i-1))
         do j=1, ndiv(i-1)
            ii = ii + 1
            pk(ii,1) = pk(ii-1,1) + delx
            pk(ii,2) = pk(ii-1,2) + dely
            pk(ii,3) = pk(ii-1,3) + delz
         enddo
   enddo
c
   write(8,10)'k-points along high symmetry lines'
  10  format(A34)
   write(8,*)ntotkpt
   write(8,'(A10)')'Reciprocal'
      weight=1.d0
      do i=1,ntotkpt
      write(7,200) pk(i,1),pk(i,2),pk(i,3),weight
      write(8,200) pk(i,1),pk(i,2),pk(i,3),weight
      enddo
200  format(3F10.6,F6.2)
   stop
   end
c----------------------- end ---------------------------

回复此楼

1楼2012-05-04 23:12:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

yongma2008

木虫 (著名写手)

论文？苦！主。

应助: 34 (小学生)
金币: 2089.6
散金: 1670
红花: 15
帖子: 1610
在线: 398.5小时
虫号: 1091013
注册: 2010-09-06
性别: GG
专业: 理论和计算化学

【答案】应助回帖

read(5,*) nhighk
   read(5,*) (ndiv(i),i=1,nhighk-1)
=================
在这里加下面这一行，只加这行代码，上下注意对齐。再编译就好了
   ntkp=0
=================
   do i=1,nhighk-1
         ntkp=ntkp+ndiv(i)
   enddo
   ntotkpt=ntkp+1

赞一下(4人)

回复此楼

25楼2018-09-18 16:35:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 mengfc 的主题更新

返回列表

24小时热门版块排行榜

mengfc

[求助] vasp gk.x文件生成KPOINTS出错已有1人参与

» 收录本帖的淘帖专辑推荐

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

yongma2008

【答案】应助回帖