[Wien] Fw:

[Yushan Wang]

hi, genghua,
I will give you a simple about the doped TiO2 after I come to my office.
 now I am out of town. but to my knowledge, this tool is not good at
calculating the optical property because the fermi level pins some states
located at the top of the valence band. that means the fermi level inserts
into the valence band. though, it is necessary for you try the B-doped
tio2.

yushan


 On Sun, 8 Feb 2004, genghua wrote:

> >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
>
>
>
>
>
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