Hi,
In your main fdf data file set keywords
MD.TypeOfRun CG (conjugate gradients)
MD.VariableCell .true. (fully flexible box)
This will do using default values for other parameters.
Have a look at the user's guide for other choices and fine tuning.
Good luck,
Roberto
On 06/06/20 11:29, Yuvam Bhateja wrote:
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.Â
Can someone help provide any other method in which system does it by its own
like in QE?Â
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/)
