²é¿´: 3394  |  »Ø¸´: 17
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

·çÓêͬÖÜ113

½ð³æ (³õÈëÎÄ̳)


[½»Á÷] ¡¾ÇóÖú¡¿Çó²úÉú±äÐκóPOSCARµÄ defvector.f ³ÌÐòµÄÔ´Îļþ

×î½ü¸ÕѧϰʹÓÃVASPÈí¼þ£¬¿´ºî²©µÄ˵Ã÷ÊéÖÐÌáµ½¼ÆË㵯ÐÔ³£ÊýÒªÓõ½defvector.f£¬ÇëÎÊÕâ¸ö³ÌÐòÔÚÄÄÀï¿ÉÒÔÕÒµ½ÄØ£¿Íû´ó¼Ò¸øÖ¸µ¼Ö¸µ¼£¬²»Ê¤¸Ð¼¤°¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lamb_imr

гæ (³õÈëÎÄ̳)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÈçºÎ±äÒìdefvector.fµÃµ½defvector.xÎļþ°¡£¿
12Â¥2015-04-16 16:31:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 18 ¸ö»Ø´ð

babaleo

ľ³æ (ÕýʽдÊÖ)


¡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.
»ò
Ö±½Ó¸øºî²©Ê¿·¢ÓʼþË÷È¡.
2Â¥2011-04-09 23:40:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

songdewang

½ð³æ (СÓÐÃûÆø)


·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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ufo991

Ìú³æ (ÕýʽдÊÖ)


¡ï
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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ìר˶Çóµ÷¼Á +4 Ľº®mio 2026-03-16 4/200 2026-03-17 17:17 by ruiyingmiao
[¿¼ÑÐ] 290Çóµ÷¼Á +3 p asserby. 2026-03-15 4/200 2026-03-17 16:35 by wangkm
[¿¼ÑÐ] 268Çóµ÷¼Á +6 ºÃÔËÁ¬Ã಻¾ø 2026-03-12 7/350 2026-03-17 14:56 by ßÏßÏÓÇÓô
[¿¼ÑÐ] 293Çóµ÷¼Á +6 zjlµÄºÅ 2026-03-16 11/550 2026-03-17 14:27 by houyaoxu
[¿¼ÑÐ] ²ÄÁÏר˶274Ò»Ö¾Ô¸ÉÂÎ÷ʦ·¶´óѧÇóµ÷¼Á +5 Ñ¦ÔÆÅô 2026-03-13 5/250 2026-03-17 10:15 by Sammy2
[¿¼ÑÐ] »úеר˶325£¬Ñ°ÕÒµ÷¼ÁԺУ +3 y9999 2026-03-15 5/250 2026-03-16 19:58 by y9999
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 285Çóµ÷¼Á +6 ytter 2026-03-12 6/300 2026-03-16 15:05 by njzyff
[¿¼ÑÐ] 344Çóµ÷¼Á +3 knight344 2026-03-16 3/150 2026-03-16 09:42 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 289Çóµ÷¼Á +4 ÕâôÃû×ÖÕ¦Ñù 2026-03-14 6/300 2026-03-14 18:58 by userper
[¿¼ÑÐ] 297Ò»Ö¾Ô¸ÉϽ»085600Çóµ÷¼Á +5 Ö¸¼â°ËǧÀï 2026-03-14 5/250 2026-03-14 17:26 by a²»Ò×
[¿¼ÑÐ] ¡¾0703»¯Ñ§µ÷¼Á¡¿-Ò»Ö¾Ô¸»ªÖÐʦ·¶´óѧ-Áù¼¶475 +5 Becho359 2026-03-11 5/250 2026-03-14 11:35 by ŶŶ123
[¿¼ÑÐ] 308 085701 ËÄÁù¼¶ÒѹýÇóµ÷¼Á +7 ÎÂÇÇÇÇÇÇÇÇ 2026-03-12 14/700 2026-03-14 10:49 by JourneyLucky
[»ù½ðÉêÇë] ÓбØÒª¸ü»»É걨¿ÚÂð 20+3 fannyamoy 2026-03-11 3/150 2026-03-14 00:52 by zhanghaozhu
[¿¼ÑÐ] 304Çóµ÷¼Á +6 Mochaaaa 2026-03-12 7/350 2026-03-13 22:18 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 281Çóµ÷¼Á +9 Koxui 2026-03-12 11/550 2026-03-13 20:50 by Koxui
[˶²©¼ÒÔ°] 085600 260·ÖÇóµ÷¼Á +3 Ìì¿Õ»¹ÏÂÓêô 2026-03-13 5/250 2026-03-13 18:46 by Ìì¿Õ»¹ÏÂÓêô
[¿¼ÑÐ] ÇóbÇøÑ§Ð£µ÷¼Á +3 ÖÜ56 2026-03-11 3/150 2026-03-13 16:20 by JourneyLucky
[¿¼ÑÐ] 307Çóµ÷¼Á +5 ³¬¼¶ÒÁ°º´óÍõ 2026-03-12 5/250 2026-03-13 15:56 by °ô°ôÇòÊÖ
[¿¼ÑÐ] 277Çóµ÷¼Á +4 anchor17 2026-03-12 4/200 2026-03-13 11:15 by °×Ò¹ÓÆ³¤
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û