Siesta | Electronic Density Convergence Analysis | SCF | CG-cycles | Convergence | Total Energy

hello people welcome to my channel informatics today I'm going to show you a convenient way to analyze the output of your DFT calculation that how many CC cycle has been performed to you know get a convergence criteria out of calculation and the this is the basket which has been provided by a company called simian a domestics and they also this is a commercial company they also provide basis sets for all the elements and also siesta course that you can subscribe for and you can contact them if you want a commercial version of the software so one of the scripts that they have provided I'm going to show you how they have analyzed each CG cycle which is called the analysis of electron density convergence to plot each CC cycle that has been performed in your calculation so let's get started so this is one of the DFT calculation that have been performed as shown in my previous videos and this is the script that they have provided to individually plot each CG cycle and to get the outputs of each CG cycle that has been performed with your calculation I'm going to execute this and I can show you that how individual CC cycle can be generated so what you have to do is open the command line and save this script in dot SS format and just type s CF cycled out Sh to get it executed so the command would be SEF cycle dot SH and your result dot out file and that's it you there automatically all the CC cycle that has been performed in our calculation can be generated and you can see how the energy has been converged from the first point to the last point of your convergence criteria so this is the way that you create all your CC cycles and to plot individual C cycle they have provided a GNU script in which you can plot the electron density variation free energy konchem energy and harry's energy that you generally get in your output file that I can show you where you can where you get this over here this one so this is the one self-consistent field in which you have one two three four columns that you can plot for each CC cycle that has been performed in your calculation so to plot this and they created another script called which I will provide in my description in the video so to execute this what you have to do is plot SC dot SH and one of your CC cycle that you want so I'm going with the first one cg cycle one dot txt that's it you get a nice gianni plot in which you have this electron density variation free energy consumed energy in here is energy also you can perform the same with you know all the other cycles that have been performed so maybe if you go to so name it has converged in ACF first cycle so we want to plot for that tenth cycle and yes you get the plot out of it and you can see that how you can compare the two plots that how the how your first CG cycle and this one is your last CD cycle how the energy has been you know converged and you compare the values out of it and you get all the outputs that you ran from a DFT calculation you can visualize it by using these two scripts and more conveniently you can analyze all the outputs that can be performed and also it will be helpful for publication I guess so that's it and hope to see you in the next video with some more tutorials on Siesta and thanks please like comment and subscribe to my channel and please tell me what would be my next topic so that I can make another tutorial on that Thanks

One Comment

  1. Corner McGregor said:

    Thanku sir 4 these videos…really helpfull…
    plz sir make a video explaining every output file given by siesta….and it is more better if u explain these graph in detail

    June 30, 2019

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