[Wien] spaghetti for monoclinic CXZ

[Arai Masao]

Dear all,

I tried base-centered (CXZ) monoclinic lattice by WIEN2k.
When I plotted band structure with spaghetti,  lengths of symmetric 
lines were calculated incorrectly.
It seems that special treatment for CXZ monoclinic is necessary in 
SRC_spaghetti/cartco.f.

If I add following code between hexagonal and triclinic case in 
SRC_spaghetti/cartco.f,
the CXZ monoclinic lattice seems to be treated correctly.


-----< from here >----
     else if ( (lattice(1:3) .eq. 'CXZ') .and. &
               (abs(gamma-90.0) .gt. 0.0001) ) then
!.....CXZ MONOCLINIC CASE
       SINAB=SIN(gamma*PI/180.0D0)
       COSAB=COS(gamma*PI/180.0D0)
       pia = 2.d0*pi/a
       pib = 2.d0*pi/c
       pic = 2.d0*pi/c
       BR2(1,1)= pia/SINAB
       BR2(1,2)= -pib*COSAB/SINAB
       BR2(1,3)= pia/SINAB
       BR2(2,1)= 0.0
       BR2(2,2)= pib*1.0D+0
       BR2(2,3)= 0.0
       BR2(3,1)=-pic*1.0D+0
       BR2(3,2)= 0.0
       BR2(3,3)= pic*1.0D+0
       write(6,*) 'lattice-type with monoclinic CXZ assumed'
       write(6,'(3f10.5)') br2
       do j=1,nv
             v1=v(1,j)
             v2=v(2,j)
             v3=v(3,j)
             v(1,j)=BR2(1,1)*v1+BR2(1,2)*v2+BR2(1,3)*v3
             v(2,j)=BR2(2,1)*v1+BR2(2,2)*v2+BR2(2,3)*v3
             v(3,j)=BR2(3,1)*v1+BR2(3,2)*v2+BR2(3,3)*v3
      enddo
---< end >---


Best regards,

--
Masao ARAI
National Institute for Materials Science (NIMS)
Computational Materials Science Center
First-Principles Simulation Group (II)
mail: arai.masao at nims.go.jp