On Tue, 2 Dec 2003, Sergey Lisenkov wrote:
| DEar Prof. Soler,
|
| Thank you for your reply. Bu I cannot understand: Does SIESTA calculate the
| real total energy? In most paper I see that authors compare total energy per
| atom (for example, for carbon) with experimentasl results. How did they
DEar Prof. Soler,
Thank you for your reply. Bu I cannot understand: Does SIESTA calculate the
real total energy? In most paper I see that authors compare total energy per
atom (for example, for carbon) with experimentasl results. How did they
obtain it? I checked it dor C-diamond, in the file
Dear Siesta users,
I did some calculations with SIESTA and have some problems with determining
of total energy. In main output file the Toatal nergy on first step is -18851,99
eV on last step after full optimization : -18681,67 eV. I got, that last
total energy is bigger than energy on
3 matches
Mail list logo