ops... sorry... wrong place!
On 10/29/07, N H <[EMAIL PROTECTED]> wrote:
> Dear Siesta Users
>
> I trying to run optical calculations with SIESTA turning the flag
> Opticalcalculations on, but when the geometruy optimization get get
> over the program stop calculating sudently. It dont return any error
> message or else, but simply stop working at these ponti of
> calculation.
>
> the first lines with description of my compilling options in teh out are
> Siesta Version: siesta-2.0.1
> Architecture : intel9-mkl8
> Compiler flags: ifort -w -xW -O0 -mp1 ( I turn out optimizatiosn to
> check if it was a problem with them )
>
> and the last lines before the program stop working are
>
> siesta: Pressure (static):
> siesta: Solid Molecule Units
> siesta: 0.00172457 0.00169353 Ry/Bohr**3
> siesta: 0.15834379 0.15549400 eV/Ang**3
> siesta: 253.69747052 249.13154735 kBar
>
>
> Does any bady know what did I wrong?!
>
> Thanks in advance
>
> NH
>
> SERIAL version
>
>
>
> On 10/29/07, Jingbin Li <[EMAIL PROTECTED]> wrote:
> > Dear Siesta users,
> > I have a simple question about the unit used in Siesta. What are the units
> > used in *.ion file and *.psf files(Br or Ang for length ? Hartree or Rymberg
> > for energyen)? Is the unit here related with the unit I choose in *.fdf
> > file? Thanks in advance.
> >
> >
> > Best,
> > Jingbin
>
