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风雨同周113

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[交流] 【求助】求产生变形后POSCAR的 defvector.f 程序的源文件

最近刚学习使用VASP软件，看侯博的说明书中提到计算弹性常数要用到defvector.f，请问这个程序在哪里可以找到呢？望大家给指导指导，不胜感激啊

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1楼 2011-04-08 15:07:03

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songdewang

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风雨同周113(金币+16): 2011-07-16 21:39:37

C%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C >this simple program to get the primitive vectors after
C $\delta$ strain, in order to calculate the independent
C elastic constants of solids.
C usage: C!!!!! Please first prepare the undeformed POSCAR in OLDPOS
C >defvector.x
C >type defvector.x > create new POSCAR in file fort.3
C%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   program defvector
   real*8 privect,strvect,delta,strten,strain,pos, alat
   dimension privect(3,3),strvect(3,3),strten(3,3),strain(6)
   dimension pos(50,3)
   character*10 bravlat, title, direct
   integer i,j,k,ntype, natomi, nn
   dimension natomi(10)
C%%%%%%%%% Read the undeformed primitive vector and atomic postion %%%%%%%
   open(7,file='OLDPOS')
C%% In first line of OLDPOS, please add the number
C%% of the type of atoms after the title
   read(7,*) title, ntype
   read(7,*) alat
   do i=1,3
   read(7,*) (privect(i,j),j=1,3)
   write(*,*) (privect(i,j),j=1,3)
   enddo
   read(7,*) (natomi(i),i=1,ntype)
   nn=0
   do i =1, ntype
   nn=nn+natomi(i)
   enddo
   read(7,*) direct
   do i=1, nn
   read(7,*) (pos(i,j),j=1,3)
   enddo
C%%%%%%%%% Read the amti of strain %%%%%%%%%%%%%%%
   read(*,*) delta
C%%%%%%%%% Define the strain %%%%%%%%%%%%%%
   strain(1)=0.0
   strain(2)=delta
   strain(3)=delta
   strain(4)=0.0
   strain(5)=0.0
   strain(6)=0.0
C%%%%%%%%% Define the strain tensor %%%%%%%%%%%%%%%%%%%%%%%%
   strten(1,1)=strain(1)+1.0
   strten(1,2)=0.5*strain(6)
   strten(1,3)=0.5*strain(5)
   strten(2,1)=0.5*strain(6)
   strten(2,2)=strain(2)+1.0
   strten(2,3)=0.5*strain(4)
   strten(3,1)=0.5*strain(5)
   strten(3,2)=0.5*strain(4)
   strten(3,3)=strain(3)+1.0
C%%%%%%%%% Transform the primitive vector to the new vector under strain%%%%%
C strvect(i,j)=privect(i,j)*(I+strten(i,j))
   do k=1,3
   do i=1,3
   strvect(i,k)=0.0
   do j=1,3
   strvect(i,k)=strvect(i,k)+privect(i,j)*strten(j,k)
   enddo
   enddo
   enddo
C%%%%%%%% Write the new vector under strain%%%%%%%%%%%%
   do i=1,3
   write(*,100)(strvect(i,j),j=1,3)
   enddo
100 format(3f20.15)
C%%%%%%%%% Create the POSCAR for total energy calculation %%%%%%%%%%%%%%5
   write(3,'(A10)') title
   write(3,'(f15.10)') alat
   do i=1,3
   write(3,100)(strvect(i,j),j=1,3)
   enddo
   write(3,'(10I4)') (natomi(i), i=1,ntype)
   write(3,'(A6)') Direct
   do i=1, nn
   write(3,100) (pos(i,j),j=1,3)
   enddo
C%%%%%%%
   end

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