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 <[email protected]> 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 >
