Dear all
I am doing calculations on Si, to find the equlibrium lattice constant and
internal coordinates.
I used
MeshCutoff MD.TypeOfRun cg
MD.NumCGsteps 100
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.005 eV/Ang
MD.VariableCell true 150.0 Ry
I just assumebed a very large lattice constnat to se how SIESTA comes out
with equlibrium lattice constnat.
During this calculations (for 100 iterations) the Presuure was varying from
negative to positive etc and at the end I got the relaxed atomic coordinates.
Is this is the Equlibrium (volume) lattice constnat and atomic cordinates?
but at the end the Relaxed coordinates give the internao coordinates as 0.16
instead of 0.25?
Would any one like to tell me how to find exactly the equilbrium lattice
constant.
Thank you
Mic
Saswata Bhattacharya <[EMAIL PROTECTED]> wrote:
Dear all,
Due some calculation I need Pseudopotential of Boron.Can anybody please help me
with sending me that B.psf file to my email address [EMAIL PROTECTED] have
created some .tm2.inp files but those are not working with atom program.I shall
be highly obliged if anybody send me a Pseudopotential file of Boron along with
.tm2.inp.
regards,
Saswata
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