The ABINIT Users Mailing List ( CLOSED )

[Hongyi Zhao <hongyi.zhao@gmail.com>]

Dear all,

In the using of abinit, I've meet the following problems:

1.  I've been puzzling that where can I find the lattice
parameteres for a given element or compound combined with the
infomations about its space group, so that I can quickly construct the
corresponding input files for ab initio programs.  Would anyone like give
me some hints on this thing?

2.  If I want to research the vacancies in, say, HfO2, I must do the
following things:

Construct a supercell with HfO2, then subtract some O atoms in it, so
the vacancies can be generated in this way.  The problems I want to know
are:

a).  With which parameter(s) can I control the total number of atoms in
my model when using a supercell?  For example, if I want to construc a
supercell with 80 or other number of atomes of HfO2, would anyone give me a
minimal sample of the input file for this case?

b).  How can I know how many atoms should be suitable in the supercell
for my research?

Thanks in advance.
---
Hongyi Zhao
GnuPG DSA: 0xD108493B