24СʱÈÈÃŰæ¿éÅÅÐаñ    

Znn3bq.jpeg
²é¿´: 3500  |  »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

fangchaoge

½ð³æ (СÓÐÃûÆø)


¡ï
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
ÈçºÎ±äÒìdefvector.fµÃµ½defvector.xÎļþ°¡£¿

ÇëÎÊLZÖªµÀÈçºÎ´Ódefvector.fµÃµ½defvector.xÁËÂð£¿
13Â¥2015-12-01 16:20:29
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] 070300»¯Ñ§279Çóµ÷¼Á +13 ¹þ¹þ¹þ^_^ 2026-04-08 13/650 2026-04-08 22:29 by belle15
[¿¼ÑÐ] 285Çóµ÷¼Á +20 ŶßϺôo 2026-04-04 20/1000 2026-04-08 22:23 by yutian743
[¿¼ÑÐ] 311Çóµ÷¼Á +5 surte 2026-04-08 11/550 2026-04-08 22:10 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ»¯Ñ§Ó뻯¹¤Ñ§Ôº²ÄÁÏÓ뻯¹¤×¨Ë¶£¬360·ÖÇóµ÷¼Á +8 ²»Ô¸Í¸Â¶ÐÕÃûµÄË 2026-04-02 8/400 2026-04-08 20:12 by luoyongfeng
[¿¼ÑÐ] 283Çóµ÷¼Á +19 A child 2026-04-04 19/950 2026-04-08 14:26 by xingguangj
[¿¼ÑÐ] ²ÄÁϹ¤³ÌרҵÈÕÓïÉúÇóµ÷¼Á +9 111623 2026-04-07 9/450 2026-04-07 23:31 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] 331Çóµ÷¼Á +5 ÕÅÔªÒ» 2026-04-07 6/300 2026-04-07 22:13 by hemengdong
[¿¼ÑÐ] 315Çóµ÷¼Á +17 СÑòСÑò_ 2026-04-02 18/900 2026-04-07 22:01 by lijunpoly
[¿¼ÑÐ] 081700»¯Ñ§¹¤³ÌÓë¼¼Êõ Ò»Ö¾Ô¸Öк£Ñó 323 Çóµ÷¼ÁѧУ +19 ÅûÐÇºÓ 2026-04-03 19/950 2026-04-07 15:14 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 081700£¬311£¬Çóµ÷¼Á +17 ¶¬Ê®Èý 2026-04-04 18/900 2026-04-07 12:50 by Sammy2
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ó¢¶þÊý¶þÇóµ÷¼Á +4 À¶¼ãƬ 2026-04-06 4/200 2026-04-07 12:30 by dongzh2009
[¿¼ÑÐ] 319·Ö085702°²È«¹¤³ÌÇóµ÷¼Á +6 rious 2026-04-05 6/300 2026-04-07 09:42 by jp9609
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +14 ºôºô£¿~+123456 2026-04-05 14/700 2026-04-06 22:50 by chenzhimin
[¿¼ÑÐ] Çóµ÷¼Á +5 С›g 2026-04-03 5/250 2026-04-06 22:45 by 875465
[¿¼ÑÐ] ר˶304ÕÒµ÷¼Á£¬Ò»Ïß³ÇÊÐ×îºÃ +3 ÀîlslÀî 2026-04-05 3/150 2026-04-06 12:16 by ffffjjjj
[¿¼ÑÐ] 301Çóµ÷¼Á +6 ϸ°ûÏà¹Øµ°°× 2026-04-02 10/500 2026-04-06 08:34 by jp9609
[¿¼ÑÐ] 327Çóµ÷¼Á +4 ʰ¹âÈÎȾ 2026-04-05 4/200 2026-04-05 20:16 by ÄϺ½~ÍòÀÏʦ
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +4 ´Þwj 2026-04-04 5/250 2026-04-05 14:06 by imissbao
[¿¼ÑÐ] 268Çóµ÷¼Á +8 ÄãºÃtg 2026-04-03 9/450 2026-04-04 05:08 by gswylq
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 15615482637 2026-04-03 3/150 2026-04-03 22:50 by ms629
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û