Hi, THank you very much. I spent 2 days already on this simulation. I will be more careful next time to write the correct number of atoms. REgards, Varrun Ashok
On 18 April 2011 16:03, Natalia Martsinovich <n.martsinov...@gmail.com>wrote: > Hello Varrun, > > Your input and output files seem OK, but the optimisation is not yet > finished: you can check that the forces are decreasing (but are still > large), and energies (E_KS(eV)) are converging, but are still far from > being converged. 26 optimisation steps is clearly not enough yet. > > Few more points: the xyz file has 171 atoms, but NumberOfAtoms is 168, > so your calculation runs with only one Ti atom, not 4. > Also, I advise to keep the cell volume fixed, to save computational > time and not allow the cell to become too small: > MD.VariableCell F > > Best regards, > > Natalia > > On 4/16/11, Varrun Ashok <varrun.as...@gmail.com> wrote: > > Hi all, > > I am very new to siesta and DFT calculations. I need your support and > help. > > I am running a fdf file comprising a system consisting of a triglyceride > > molecule and a 4 atom Ti tetrahedral cluster near a double of the > molecule. > > The aim is to check how strongly the cluster interacts with double bond. > The > > system is not converging. The Max atomic forces values are erratic. I > have > > attached a copy of the fdf file, the .xyz file and the .out file and also > a > > 3D image of the molecule+Ti system. Kindly provide recommendations. > > Regards, > > Varrun Ashok > > >
