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[求助]
求助，在用HSE06方法计算能带时、怎样用gk.x生成KPOINTS 已有1人参与
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初学着用HSE06这种方法、不过在HSE06自洽后、计算能带时生成KPOINTS文件老出错、出错提示为：Total number of k points must <= 200!，请前辈们指点一下 以下是我的syml文件与gk.x syml 6 20 20 20 10 20 X 0.5 0.0 0.5 G 0.0 0.0 0.0 L 0.5 0.5 0.5 W 0.5 0.25 0.75 K 0.375 0.375 0.75 G 0.0 0.0 0.0 0.000000000 2.719000000 2.719000000 -0.183891136 0.183891136 0.183891136 2.719000000 0.000000000 2.719000000 0.183891136 -0.183891136 0.183891136 2.719000000 2.719000000 0.000000000 0.183891136 0.183891136 -0.183891136 -20.0 15.0 5.8514 gk.x c +--------------------------------------------------------- c | For generating k-points along the high-symmetry lines in c | Brillouin zone and for calculate band-structures ! c | c | OK for "VASP" package c | Modified by Hou Zhufeng 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 cc 0.000 2.449 2.449 -0.204158033 0.204158033 0.204158033 cc 2.449 0.000 2.449 0.204158033 -0.204158033 0.204158033 cc 2.449 2.449 0.000 0.204158033 0.204158033 -0.204158033 c -20.0 20.0 :emin, emax c 0.0 :efermi 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') open(8,file='KPOINTS') 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 write(8,10)'k-points along high symmetry lines' 10 format(A34) write(8,*)ntotkpt write(8,'(A10)')'Reciprocal' weight=1.d0 do i=1,ntotkpt write(7,200) pk(i,1),pk(i,2),pk(i,3),weight write(8,200) pk(i,1),pk(i,2),pk(i,3),weight enddo 200 format(3F10.6,F6.2) stop end c----------------------- end --------------------------- |
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2楼2016-05-05 14:56:04
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3楼2016-05-10 09:32:21