Re: [SIESTA-L] cell vector not converged
Your volume changes are too small. However point 20 has lowest energy. > Dear experts, > > I am trying to converge my system unitcell structure for k - mesh values. > Even though the Free Energy value has converged for less denser mesh, the > unit cell parameter has not converged for even 21x21x1 k mesh. The system > is a 2D one with 3 atoms in the unit cell. I am attaching the file > containing the k values and the corresponding free energy and cell > parameter values along with the plotted graph. > > please have a look and help me. Is the free energy convergence enough? I > have used systems before where I have checked if both the parameters have > converged for a given k mesh. > > Thank you. > > Regards, > Sunetra Das > -- Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 IndiaE-mail:saul...@iitk.ac.in ...:saul...@gmail.com http://www.nplindia.org/prof-sushil-auluck http://www.iitk.ac.in/phy/index.php/component/content/article/2-uncategorised/124-sushil-auluck http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html http://www.iitk.ac.in/phy/index.php/people/faculty http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck ... ~
Re: [SIESTA-L] cell vector not converged
Dear Sunetra, 1) your system is 2D; your "Cell Vector Mod" is presumably the lattice parametouler in (x,y);how about the third parameter? Is there a chance that you have not fix it so that itfluctuates under the effect of stress tensor component which is a numerical noise? 2) "Is the free energy convergence enough?" - the answer fully depends onyour objective; normally this is not the absolute value of energy that you should care about -it has no special meaning anyway - but the energy difference between cases(geometries, magnetic solutions, etc.) which you want to compare in your study. Best regards Andrei Postnikov - Sunetra Das a écrit : >Dear experts, I am trying to converge my system unitcell structure for k - mesh values. Even though the Free Energy value has converged for less denser mesh, the unit cell parameter has not converged for even 21x21x1 k mesh. The system is a 2D one with 3 atoms in the unit cell. I am attaching the file containing the k values and the corresponding free energy and cell parameter values along with the plotted graph. please have a look and help me. Is the free energy convergence enough? I have used systems before where I have checked if both the parameters have converged for a given k mesh. Thank you. Regards,Sunetra Das
