Two things: 1) In your fdf file, the line that reads
AtomicCoordinatesFormatFractional should read AtomicCoordinatesFormat Fractional instead. SIESTA is assuming that the coordinates are given in Bohr, since it does not recgnize "AtomicCoordinatesFormatFractional" as a keyword. This is one reason why forces and pressure are so high: the atoms want to expand. 2) Your basis set contains a net atomic charge... is this correct? Marcos On Wed, 2005-04-13 at 13:54, navaratnarajah kuganathan wrote: > Dear Prof > > I am now doing calculation on graphite.I am herewith attaching my > output file .I observe the value of forces and pressure is high.Could > you please anyone help in this regard. > > Sincerely > Kuganathan > > > ______________________________________________________________________ > Do you Yahoo!? > Yahoo! Small Business - Try our new resources site! -- Dr. Marcos Veríssimo Alves Departamento de Física Universidade Federal de São Carlos São Carlos, SP - Brasil http://joselitosn.df.ufscar.br/~dm/equipe/verissim.htm *********************************** Dr. Marcos Verissimo Alves Physics Department Universidade Federal de Sao Carlos Sao Carlos, SP - Brazil http://joselitosn.df.ufscar.br/~dm/equipe/verissim-en.htm
