[Wien] Fw:

[genghua]

>Dear Sir,
>
>I am trying to calculate optical properties in B-doped TiO2 with 1.0 Oxygen atoms replaced by B. There is a problem when I do this according to as follow:
 Number of cells in x direction: 
2
 Number of cells in y direction: 
2
 Number of cells in z direction: 
2

 Current structure has lattice type Boron   
 Enter your target lattice type: (P,B,F)
p
 Target lattice type will be P   

 Add vacuum in x-direction for surface-slab [bohr]:
0
 Add vacuum in y-direction for surface-slab [bohr]:
0
 Add vacuum in z-direction for surface slab [bohr]:
0
 then change one oxygen atom into Boron atom. When I carry out 'x lstart'command, there are some errors as follows:
   error: dopanatase.inst not consistent with Z
edit dopanatase.inst and rerun lstart afterwards or change Z in StructGen!
>
>I don't know what the reason is. Could you please give some helpful suggestions? Thank you very much in advance!
>
>
>
>　　　　　　　　genghua
>　　　　　　　　hgeng at iccas.ac.cn
>　　　　　　　　　　2004-02-05