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【求助】求产生变形后POSCAR的 defvector.f 程序的源文件
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| 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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小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
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本帖内容被屏蔽 |
17楼2021-01-30 11:33:49
2楼2011-04-09 23:40:39
风雨同周113(金币+16): 2011-07-16 21:39:37
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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 |
4楼2011-04-12 10:27:42
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小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
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为何我编译能通过，运行的时候出现invalid number:incomprehensible list input apparent state: unit 7 named OLDPOS last format: list io lately reading direct formatted external IO 或者apparent state: unit 5 (unnamed) last format: list io lately reading direct formatted external IO list in: end of file 的问题呢？ |
5楼2012-05-30 10:31:31
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