[Wien] A question about charged cells

[Stefaan Cottenier]

> * **I have constructed a supercell 2*2*1 using W2web to calculate the
> electronic structures of lead tungstate(PWO) crystal and** put Pb
> vacancy in the cell. * *I run init_lapw** by using w2web. The Pb
> vacancy exhibit **divalent negative electricity, so I** **remove two
> electron to get the desired charged state in case.in2 and **Edit
> case.inm: **BROYD -2.0 YES. After * *a standard initialization
> (init_lapw), I run SCF to calculate the electronic structures of lead
> tungstate(PWO) crystal.*
> * Are the above steps right to charged cells?** *

See the FAQ : http://www.wien2k.at/reg_user/faq/charged_cells.html

Stefaan