Hakkim, You have not told SIESTA what to do in your .fdf file. Therefore, I don't really know what you want to do either but you need some lines like this:
MD.TypeOfRun Nose MD.InitialTImeStep 1 MD.FinalTimeStep 1000 MD.LengthTimeStep 1.0 fs MD.VariableCell .false. MD.TargetTemperature 278.0 K MD.InitialTemperature 278.0 K MD.NoseMass 100.0 Ry*fs**2 Also, I see in your .fdf file that you did not define the LatticeVectors block. You need to tell SIESTA the size of the simulation cell, she can't guess this automatically. You need to read the manual, especially the pages on Molecular Dynamics parameters Best, On Mon, Nov 5, 2012 at 6:26 AM, Abraham Hmiel <[email protected]> wrote: > Hakkim, > > What I believe Sergio was asking you is, what is the shell command you use > to run siesta? For example, > > >> mpirun -np 8 siesta < input.fdf > 1.out & > > Best, > > > On Mon, Nov 5, 2012 at 4:14 AM, Hakkim Vovusha < > [email protected]> wrote: > >> I have generate fdf file for my molecule from xyz coord using GDIS then >> i started to run the siesta. I have attached the fdf file. >> >> regards >> hakkim >> On 11/2/2012 6:25 PM, Sergio Ferrari wrote: >> >> Hi Hakkim, >> How exactly do you run Siesta? >> Regards, Sergio Ferrari >> >> 2012/11/2 Hakkim Vovusha <[email protected]> >> >>> Hi, >>> >>> I have generated fdf file from the link >>> >>> GDIS <http://gdis.sourceforge.net/>. then I start to run siesta (md >>> calculation) its running but i havenot find nothing in the output file. can >>> any one help in this regards >>> >>> with regards >>> hakkim >>> >> >> >> > > > -- > *Abraham Hmiel* > Katherine Belz Groves Fellow in Nanoscience > Xue Group, College of Nanoscale Science and Engineering at SUNY Albany > http://abehmiel.net/about > > > -- *Abraham Hmiel* Katherine Belz Groves Fellow in Nanoscience Xue Group, College of Nanoscale Science and Engineering at SUNY Albany http://abehmiel.net/about
