Hello Yuvam, Since you have some experience in quantum espresso, then all you need to do is just go through the optimization section in the latest siesta manual and choose the appropriate parameters. Bare in mind that QE, like VASP, is a plane wave DFT software unlike SIESTA which is LCAO based. As for speed well you have to try and submit different jobs while varying one parameter which is also known as benchmark. Because there are different factors like type of element, their distribution and so on.
Hope that helped. Welcome to the world of SIESTA and good luck! EL-abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: Yuvam Bhateja<mailto:[email protected]> Sent: Sunday, 7 June 2020 6:01 AM To: [email protected]<mailto:[email protected]> Subject: [SIESTA-L] [SIESTA] Performing geometrical optimization Hello everyone, My name is Yuvam and I am an undergraduate student from Kolkata, India. I am new in siesta and have some experience with softwares like Quantum ESPRESSO. I want to perform geometrical optimization of my unit cell (atomic position as well as cell vectors). I have created my custom made unit cell to accommodate the graphene as well as metal oxide for gas sensing. I was following a tutorial in which they used scripts for optimization but I find it very confusing and very unsuitable as varying all 9 values of lattice vector using loops was very cumbersome. Can someone help provide any other method in which system does it by its own like in QE? And also, how fast is siesta as compared to other codes like QE, as my system consists of 200-300 atoms and using a cluster with 8 cores and 42 GB RAM. Thank you in advance. Regards Yuvam Bhateja B.Tech. 3rd year E&Tc IIEST Shibpur
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
