[Wien] (no subject)

[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:

I first build a 2*2*2 supercell of TiO2, then change one oxygen atom into B atom. When I carry out 'x nn'command, there are some errors as follows:

NN ENDS
  please specify nn-bondlength factor: (usually=2)
 NAMED ATOM: Ti1       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Ti2       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Ti3       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Ti4       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: Ti5       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: B 1       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: O 1       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: O 2       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: O 3       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: O 4       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: O 5       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: O 6       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: O 7       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: O 8       Z changed to IATNR+200 to determine equivalency
 NAMED ATOM: O 9       Z changed to IATNR+200 to determine equivalency

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