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songdewang

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·çÓêͬÖÜ113(½ð±Ò+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
4Â¥2011-04-12 10:27:42
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babaleo

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¡ï
sunyang1988(½ð±Ò+1): ллÌáʾ 2011-04-10 00:04:45
·çÓêͬÖÜ113(½ð±Ò+2): 2011-04-10 12:53:42
´ò¿ªÖ¸ÄÏ,¼ô/ÌùÒ»ÏÂdefvector.f,±àÒë.
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2Â¥2011-04-09 23:40:39
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cavediger

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¡ï
zzy870720z(½ð±Ò+1): ллÌáʾ 2011-04-10 09:57:32
·çÓêͬÖÜ113(½ð±Ò+2): 2011-04-10 12:53:58
ÄÚÈÝÒÑɾ³ý
3Â¥2011-04-10 09:39:06
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ufo991

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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
620225Â¥: Originally posted by songdewang at 2011-04-12 10:27:42
C%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C >this simple program to get the primitive vectors after
C $\delta$ strain, in order to calculate the independent
C elastic co ...

ΪºÎÎÒ±àÒëÄÜͨ¹ý£¬ÔËÐеÄʱºò³öÏÖinvalid number:incomprehensible list input apparent state: unit 7 named OLDPOS
last format: list io
lately reading direct formatted external IO
»òÕßapparent state: unit 5 (unnamed)
last format: list io
lately reading direct formatted external IO
list in: end of file
µÄÎÊÌâÄØ£¿
5Â¥2012-05-30 10:31:31
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c03185

гæ (СÓÐÃûÆø)


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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
1265813Â¥: Originally posted by ufo991 at 2012-05-30 10:31:31
ΪºÎÎÒ±àÒëÄÜͨ¹ý£¬ÔËÐеÄʱºò³öÏÖinvalid number:incomprehensible list input apparent state: unit 7 named OLDPOS
last format: list io
lately reading direct formatted external IO
»òÕßapparent state: ...

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6Â¥2012-06-07 06:00:01
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ufo991

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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
1266835Â¥: Originally posted by c03185 at 2012-06-07 06:00:01
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7Â¥2012-06-11 09:02:45
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ufo991

Ìú³æ (ÕýʽдÊÖ)


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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
620225Â¥: Originally posted by songdewang at 2011-04-12 10:27:42
C%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
C >this simple program to get the primitive vectors after
C $\delta$ strain, in order to calculate the independent
C elastic co ...

³ÌÐòÀïÃædefine the strain tensorÕâÒ»²¿·ÖÕë¶ÔËùÓнṹËùÓÐÓ¦±ä¶¼Êǹ̶¨µÄÂð£¿Ö»ÐèÒª¸Ä¶¯define the strainÕâÒ»²¿·Ö£¿
8Â¥2012-06-11 09:27:11
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yQyq

ľ³æ (СÓÐÃûÆø)


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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÎÒÓм¸¸ö²»Ã÷°×µÄµØ·½£¬Ï£Íû´ó¼Ò°ïÎÒ½âÊÍһϣ¡
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¶¨ÒåµÄÕâÁù¸öÓ¦±ä1-3ÊÇÖ÷Ó¦±ä£¨¦Åx£¬¦Åy£¬¦Åz£©£¬4-6ÊÇÇÐÓ¦±ä(¦Åyz£¬¦Åzx£¬¦Åxy)Âð£¿
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
strten(1,1)=¦Åx,¼ÓÉÏ1.0ÊÇʲôÒâ˼£¿
ÁíÍ⣬C%%%%%%%%% Transform the primitive vector to the new vector under strain%%%%%
C strvect(i,j)=privect(i,j)*(I+strten(i,j))
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9Â¥2012-10-12 16:27:04
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zyren123

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joyce79928

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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
strvect(i,j)=privect(i,j)*(I+strten(i,j))
ÎÒÒ²¶ÔÕâ¾ä»°ÖÐI+strten(i,j)µÄI¸Ðµ½ÒÉ»ó°¢!
11Â¥2014-06-20 01:23:51
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lamb_imr

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12Â¥2015-04-16 16:31:14
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fangchaoge

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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
12Â¥: Originally posted by lamb_imr at 2015-04-16 16:31:14
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13Â¥2015-12-01 16:20:29
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fangchaoge

½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
12Â¥: Originally posted by lamb_imr at 2015-04-16 16:31:14
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14Â¥2015-12-01 16:21:54
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