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lijuanshu

铜虫 (正式写手)

应助: 1 (幼儿园)
金币: 330.2
散金: 142
红花: 2
帖子: 360
在线: 150.7小时
虫号: 1415189
注册: 2011-09-24
性别: MM
专业: 凝聚态物性 II ：电子结构

[求助] 如何将VASP中的CONCAR导入到MS中？？

我做的是金属间化合物的表面催化裂解，表面取得是111，构建7层原子和真空层后需要用VASP进行弛豫，以取得稳定结构，但遇到的难题是如何将生成的CONCAR导入到MS中，好像可以用Compaq Visual Fortran这个编译器实现，但由于没学过Fortan语言，不会编程，找到的一些编好的程序也看不懂，下面贴出程序以及CONCAR，还请大师们帮我解释下程序的大致内容，以及那些需要修改的地方，不胜感激！！！

MODULE PREC
   INTEGER, PARAMETER :: q =SELECTED_REAL_KIND(10)
   INTEGER, PARAMETER :: qs=SELECTED_REAL_KIND(5)
   END MODULE

program constucture_of_supercell
   USE PREC
real(q)  deta_d(151)
   real(q) pos(151,3),pos_extend(151,3),pos1(151,3)
real(q) a1,a2,a3,b1,b2,b3,c1,c2,c3,a,x,y,z

integer atom_num,supercellnum_a,supercellnum_b,supercellnum_c
   integer pos_num,flag
integer atom_num1,atom_num2,atom_num3,atom_num4,atom_begin,
   & atom_end
   character*10 temp,temp_Coordination
   supercellnum_a=1
supercellnum_b=1
supercellnum_c=1
   pos_num=1
flag=1

   open(1,file='4.txt',status='old')
   open(2,file='visions-2.xyz',status='unknown')
   open(3,file='deta.out',status='unknown')
write(*,*) "dasafa"

   read(1,*) temp

   read(1,*) a

   read(1,*) a1,a2,a3
read(1,*) b1,b2,b3
read(1,*) c1,c2,c3
! read(1,*) temp
read(1,*) atom_num1,atom_num2,atom_num3 !,atom_num4

   read(1,*) temp_Coordination
   write(*,*) "2dasafa"
atom_num=atom_num1+atom_num2+atom_num3+atom_num4

   write(2,*)  (atom_num*supercellnum_a*supercellnum_b*
   & supercellnum_c)
      write(*,*) "3dasafa"
   write(2,*) "nomame"


   do i=1,atom_num
   read(1,*) x,y,z
   write(*,*) x,y,z,i
   pos(i,1)=x
   pos(i,2)=y
   pos(i,3)=z
   pos1(i,1)=x
   pos1(i,2)=y
   pos1(i,3)=z
enddo


   do i=1,atom_num-1
   deta_d(i)=(pos(atom_num-i+1,3)*8-pos(atom_num-i,3)*8-
   &8.574929257125441E-002)/8.574929257125441E-002


enddo
   if((temp_Coordination(1:1).EQ.'D').OR.
   & (temp_Coordination(1:1).EQ.'d'))then
write(*,*) "This points denote by direct coordinates!"
write(*,*) "convert to cartsian:"

   do i=1,atom_num
   pos1(i,1)=pos(i,1)*a1+pos(i,2)*b1+pos(i,3)*c1
   pos1(i,2)=pos(i,1)*a2+pos(i,2)*b2+pos(i,3)*c2
   pos1(i,3)=pos(i,1)*a3+pos(i,2)*b3+pos(i,3)*c3
   write(*,*) pos1(i,1)/1.5,pos1(i,2)/1.5,pos1(i,3)/1.5,0
   write(3,*) pos1(i,3)/1.5,0
write(3,*) pos1(i,3)/1.5,1
   write(3,*) 0.0,0

enddo

endif

! do i=1,atom_num
! write(2,*) "cu",pos(i,1),pos(i,2),pos(i,3),pos_num,flag
!  pos_num=pos_num+1
! enddo

   do jb=0,supercellnum_b-1
   do ja=0,supercellnum_a-1
         do jc=0,supercellnum_c-1

   atom_begin=1
atom_end=atom_num1

do i=atom_begin,atom_end
   pos_extend(i,1)=pos1(i,1)+a1*ja+b1*jb+c1*jc
   pos_extend(i,2)=pos1(i,2)+a2*ja+b2*jb+c2*jc
   pos_extend(i,3)=pos1(i,3)+a3*ja+b3*jb+c3*jc
   write(8,*) pos_extend(i,1),pos_extend(i,2),pos_extend(i,3),"T T T"
   pos_extend(i,1)=pos_extend(i,1)*a
   pos_extend(i,2)=pos_extend(i,2)*a
   pos_extend(i,3)=pos_extend(i,3)*a

   write(2,*) "Au",pos_extend(i,1),pos_extend(i,2),pos_extend(i,3)

write(31,*) pos_extend(i,1)/a,pos_extend(i,2)/a,pos_extend(i,3)/a

pos_num=pos_num+1




   enddo

   atom_begin=atom_num1+1
atom_end=atom_num2+atom_num1

do i=atom_begin,atom_end
   pos_extend(i,1)=pos1(i,1)+a1*ja+b1*jb+c1*jc
   pos_extend(i,2)=pos1(i,2)+a2*ja+b2*jb+c2*jc
   pos_extend(i,3)=pos1(i,3)+a3*ja+b3*jb+c3*jc
   write(8,*) pos_extend(i,1),pos_extend(i,2),pos_extend(i,3),"T T T"
   pos_extend(i,1)=pos_extend(i,1)*a
   pos_extend(i,2)=pos_extend(i,2)*a
   pos_extend(i,3)=pos_extend(i,3)*a

   write(2,*) "C",pos_extend(i,1),pos_extend(i,2),pos_extend(i,3)
write(31,*) pos_extend(i,1)/a,pos_extend(i,2)/a,pos_extend(i,3)/a
pos_num=pos_num+1
   enddo

   atom_begin=atom_num2+atom_num1+1
atom_end=atom_num3+atom_num2+atom_num1

do i=atom_begin,atom_end
   pos_extend(i,1)=pos1(i,1)+a1*ja+b1*jb+c1*jc
   pos_extend(i,2)=pos1(i,2)+a2*ja+b2*jb+c2*jc
   pos_extend(i,3)=pos1(i,3)+a3*ja+b3*jb+c3*jc
   write(8,*) pos_extend(i,1),pos_extend(i,2),pos_extend(i,3),"T T T"
   pos_extend(i,1)=pos_extend(i,1)*a
   pos_extend(i,2)=pos_extend(i,2)*a
   pos_extend(i,3)=pos_extend(i,3)*a

   write(2,*) "O",pos_extend(i,1),pos_extend(i,2),pos_extend(i,3)
write(31,*) pos_extend(i,1)/a,pos_extend(i,2)/a,pos_extend(i,3)/a
pos_num=pos_num+1

   enddo

atom_begin=atom_num3+atom_num2+atom_num1+1
atom_end=atom_num

     do i=atom_begin,atom_end
   pos_extend(i,1)=pos1(i,1)+a1*ja+b1*jb+c1*jc
   pos_extend(i,2)=pos1(i,2)+a2*ja+b2*jb+c2*jc
   pos_extend(i,3)=pos1(i,3)+a3*ja+b3*jb+c3*jc
   write(8,*) pos_extend(i,1),pos_extend(i,2),pos_extend(i,3),"T T T"
   pos_extend(i,1)=pos_extend(i,1)*a
   pos_extend(i,2)=pos_extend(i,2)*a
   pos_extend(i,3)=pos_extend(i,3)*a

   write(2,*) "Ag",pos_extend(i,1),pos_extend(i,2),pos_extend(i,3)
pos_num=pos_num+1
   enddo

      enddo
      enddo
enddo

   write(*,*)  "the task finished"
   do i=1,atom_num-1
      write(*,*)  "deta_d",i,i+1,"=",deta_d(i)
!    write(3,'(A6,I2.2,I2.2,A6,E)')  "deta_d",i,i+1,"=",deta_d(i)
   !  write(*,'(A6,I2.2,I2.2,A6,E)')  "deta_d",i,i+1,"=",deta_d(i)
   enddo
end


CONCAR

  Ni3Fe-111
1.000000000000000
   4.327023630626480    -2.498208257932070    0.000000000000001
   0.000000000000000    4.996416515864140    0.000000000000000
   0.000000000000000    0.000000000000000    24.238671006281699
  21  7  0
Direct
0.0000000000000000 0.5000000000000000 0.0000000000000001  F F F
0.6666666666666670 0.8333333333333330 0.0841538919571259  F F F
0.3333333333333330 0.1666666666666670 0.1683077839142520  F F F
-0.0000000000000000 0.4999999999999999 0.2524616758713780  T T T
0.6666666666666670 0.8333333333333330 0.3366155678285030  T T T
0.3333333333333330 0.1666666666666670 0.4207694597856290  T T T
-0.0000000000000001 0.5000000000000000 0.5049233517427550  T T T
0.5000000000000000 0.5000000000000000 0.0000000000000001  F F F
0.1666666666666670 0.8333333333333329 0.0841538919571259  F F F
0.8333333333333330 0.1666666666666671 0.1683077839142520  F F F
0.5000000000000000 0.5000000000000000 0.2524616758713780  T T T
0.1666666666666670 0.8333333333333329 0.3366155678285030  T T T
0.8333333333333330 0.1666666666666660 0.4207694597856290  T T T
0.5000000000000000 0.5000000000000000 0.5049233517427550  T T T
0.5000000000000000 0.0000000000000001 0.0000000000000001  F F F
0.1666666666666670 0.3333333333333329 0.0841538919571258  F F F
0.8333333333333330 0.6666666666666670 0.1683077839142520  F F F
0.5000000000000000  -0.0000000000000000 0.2524616758713780  T T T
0.1666666666666670 0.3333333333333329 0.3366155678285030  T T T
0.8333333333333330 0.6666666666666670 0.4207694597856290  T T T
0.5000000000000000  -0.0000000000000001 0.5049233517427550  T T T
0.0000000000000001 0.0000000000000002  -0.0000000000000000  F F F
0.6666666666666661 0.3333333333333330 0.0841538919571259  F F F
0.3333333333333330 0.6666666666666670 0.1683077839142520  F F F
-0.0000000000000000 0.0000000000000000 0.2524616758713780  T T T
0.6666666666666670 0.3333333333333330 0.3366155678285030  T T T
0.3333333333333330 0.6666666666666670 0.4207694597856290  T T T
-0.0000000000000002  -0.0000000000000001 0.5049233517427550  T T T

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