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lono75
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identation(½ð±Ò+5):лл²ÎÓë
identation(½ð±Ò+5):лл²ÎÓë
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ÏÈÓÃxcrysdenÕÒÌØÊâKµã, ÔÙ±àÒëgk.f, ÍøÕ¾ÉÏÄǸöF77³ÌʽÓдíÎó Éú³Éinp.kpt [ Last edited by lono75 on 2010-4-25 at 22:06 ] |

2Â¥2010-04-25 21:47:44
gavinliu7390
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identation(½ð±Ò+40): 2010-04-25 23:36
identation(½ð±Ò+5):лл²ÎÓë
identation(½ð±Ò+40): 2010-04-25 23:36
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Õâ¸öÒ»°ãÀ´Ëµ¶¼ÊÇ×Ô¼ºÐ´µÄ, ºÜ¼òµ¥! ÄǸöweb site²»ÊÇÌṩÁ˳ÌÐò. ËüµÄÊäÈëÎļþΪsyml£¬Êä³öÎļþΪinp.kpt¡£(Äã»á×öÄÜ´ø°É,Õâ¸öÈ¡µã¸úÄÜ´øµÄÈ¡µã×ÚÖ¼ÊÇÒ»ÑùµÄ.) ÆäÖÐsymlÊäÈëÎļþµÄ¸ñʽÈçÏ£º 8 15 15 15 15 15 15 15 G 0.0 0.0 0.0 K -0.33333333333 0.6666666666667 0.000000000 H -0.33333333333 0.6666666666667 0.500000000 A 0.0 0.0 0.5 G 0.0 0.0 0.0 M 0.0 0.5 0.0 L 0.0 0.5 0.5 A 0.0 0.0 0.5 µÚÒ»ÐÐÓÃÀ´±ê¼ÇÓжàÉÙ¸öÌØÊâkµã£¬ÏÂÃæÊÇÕâÐ©ÌØÊâkµãÖ®¼äÿ¸öÒª·Ö¶àÉÙ¸ökµã£¬½ÓמÍÊÇÕâÐ©ÌØÊâkµãµÄ×ø±ê¡£ °ÑÏÂÃæÕâ¸ö³ÌÐò±àÒë,Ö´Ðм´¿É. c +--------------------------------------------------------- c For generating k-points along the high-symmetry lines in c Brillouin zone and for calculate band-structures ! c +---------------------------------------------------------- C ---------'syml'--------- c 6 : nhighk c 20 20 20 10 20 : ndiv(i) c X 0.5 0.0 0.5 : labhk(1),phighk(1,1),........ c G 0.0 0.0 0.0 c L 0.5 0.5 0.5 c W 0.5 0.25 0.75 c K 0.375 0.375 0.75 c G 0.0 0.0 0.0 c direct & reciprocal lattice vectors over 'emin, emax' line C ----------------------- c max k-points = 200 program gk implicit real*8 (a-h,o-z) character*2 labhk dimension tkpt(200,3),pk(200,3),phighk(10,3) dimension disk(200),dish(10),labhk(10) dimension ndiv(10) c open(5,file='syml',status='old') open(7,file='inp.kpt') c read(5,*) nhighk read(5,*) (ndiv(i),i=1,nhighk-1) do i=1,nhighk-1 ntkp=ntkp+ndiv(i) enddo ntotkpt=ntkp+1 if(nhighk>10)then write(*,*)'Number of high-symmetry k points must < 10!' STOP endif if(ntotkpt>200)then write(*,*)'Total number of k points must <= 200!' STOP endif do i=1, nhighk read(5,*) labhk(i),(phighk(i,j),j=1,3) enddo write(*,*) (labhk(i),i=1,nhighk) c c----- generating k-points along high symmetric lines -------- c c pk(1,1)=phighk(1,1) pk(1,2)=phighk(1,2) pk(1,3)=phighk(1,3) ii=1 do i = 2, nhighk delx = (phighk(i,1) - phighk(i-1,1))/float(ndiv(i-1)) dely = (phighk(i,2) - phighk(i-1,2))/float(ndiv(i-1)) delz = (phighk(i,3) - phighk(i-1,3))/float(ndiv(i-1)) do j=1, ndiv(i-1) ii = ii + 1 pk(ii,1) = pk(ii-1,1) + delx pk(ii,2) = pk(ii-1,2) + dely pk(ii,3) = pk(ii-1,3) + delz enddo enddo c 10 format(A34) weight=1.d0 do i=1,ntotkpt write(7,200) pk(i,1),pk(i,2),pk(i,3),weight enddo 200 format(3F10.6,F6.2) stop end c----------------------- end --------------------------- ÍøÕ¾ÉÏ˵µÄºÜÇå³þ! Èç¹ûÄãÏë°ÑÁ½¸ökµã·Ö³ÉÊ®·Ý, ¾Í°Ñ15»»³É10¾Í¿ÉÒÔÁË! [ Last edited by gavinliu7390 on 2010-4-25 at 22:34 ] |

3Â¥2010-04-25 22:22:42
mudannanzi
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4Â¥2010-04-25 22:25:28
mxcrhr07jili
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5Â¥2010-04-26 07:49:07
tianai3385
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6Â¥2010-04-26 08:14:35
qqpie
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- Ó¦Öú: 0 (Ó×¶ùÔ°)
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7Â¥2010-04-26 09:11:14
identation
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8Â¥2010-04-26 21:39:18
goldenfisher
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9Â¥2010-04-26 22:12:12
enola
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10Â¥2010-04-27 11:11:24













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