Siesta | Running a Siesta calculation | DFT | Electronic structure calculation



hello everyone welcome to my next tutorial in the previous tutorial I have shown you how to create an input file for Siesta and today I'm going to show you how to run Siesta locally by creating input file with specific commands for the band structure P dos dos etc for specific materials after uploading my first tutorial some of my colleagues they requested me to run the CS locally and I have decided to make a tutorial out of it and hope you like it thanks so let's get started what you have to do first is you have to go to the materials project site and download your specific materials as one of my colleagues suggested to work on this material and this one so what you have to do is you have to download the vast format or poster format as I have already downloaded both of these materials and the first thing you have to do is you have to visualize the materials by using the software WX dragon as I have suggested that it can create an input file for Siesta so you have to open it so this is the material and go to the export and click siesta and you have the input file for siesta so save to a file and do the same for the other material open the file open the postcard format and export Siesta input file so these are the two input files for two types of materials and most important thing is you have to label the materials the system name and you want to label it like as you get the output on the basis of this name so you can define it as serious relaxation something so number of atoms is 15 number of species is two these are the chemical species level that is constant is that the lattice lectures is the atomic coordinates and the species numbers so this is the basic input file for the Siesta to run a DFT electronic structure calculations so now I'm going to show you I have created a github 5 get a file in which you have three different kinds of FTF file one is for relaxation one is for dollars and one is for denture so for the relaxation you have several options you want to input in your input file in which you can specify the one cost pack until here everything is similar as greeted by WX cry but then you have to specify the Monaco's BAC K points mesh cutoff basis type basis size energy shift functionals what you have been using iterations and solution method these you can find it in the CSF manual as well and these are the some of the options that you want to that that is dependent upon your choice what you want to do it and for the band structure analysis you have to input this column to create the you know band structure and so in this siesta input file what I'm going to do is I have to this is the basic format that you can run your calculations it accepts old default parameters from siesta but if you want to specify specifically all the parameters then what you have to do is you have to input it manually as yester provides many options – you know modify your results or modify your input file so what I'm going to do is I will input all those parameters in here suppose it maybe you want to specify 10 and self-consistent field 400 now try to see if i fresh ones maybe thousand or you can space by by a your own and md type of from CZ if you want iterations to get a converged value on Croatians fifty and if you want your band file to be written there are several outputs that you can specify over here and if you want the charge analysis and then you can write milk and pop else what these are some of the options that you can explore and this is the band line scale you can specify also and remember to when you input this when you create this input file for siesta you have to specify some blank lines over here otherwise the siesta won't run so this is the main aspect of this so this is the file that I have created and you can refer to my github account here you have many options over here and you can refer the siesta manual for different types of input files that you can find according to your choice now the second most important thing is you have to specify the pseudo potential files which is now which is I'm going to use GGA PVE correlation function as I have mentioned over here yes so you can see I'm using GG APB and for the specific GG APB for potentials you have to go to this website and you have the earlier option now I'll delete the GG option and Siesta usually accepts the PSF format so you have to find the correct sort of potential file which is GG Appa in my case here is SB so you have to download this sort of potential Phi and as I have already downloaded over here see these three solar potential file as I have already downloaded so you have to paste it over here and these are the files which are necessary not this file but these three files are necessary to run a DFT calculation in siesta so now I'm going to show you how to run siesta in the program as I have already compiled siesta in my local computer you can also compile siesta in your local computer and this is the siesta executable file for the Mac and you have so many tutorials how to compile siesta in your local computer I'm not going to do that but now what I'm going to do is I have to run this I will run this siehst calculations based upon what I have created an input file with these two potentials Gigi a PPE and the command is siesta the execute profile with this sign and your input file CFT and if you want to monitor your output file then you have to input this result dot and press Enter I think something happened I think if it's some parameter that is oh okay now I can run it again I mean you can specify your input file and yes started running so this is the way how you create your input file for Siesta and collect all your solar potential file it maybe GG APB or Lda CA whatever you want you can just input it and they refer to the Siesta management for the convergence criteria also to specify mesh cutoff is one of the convergence criteria Mon Coast pack k points one of the convergence criteria you have to run many iterations to you know convert your calculations and mesh cutoff parameter you have to get a converts to calculation based upon a unit structure and then you can specify your mascot of parameter also basis sets also is one of the convergence criteria for siesta what you have to do is basically converge your you know basis sizing basis set optimization you can call it there are many options you can refer to Siesta manual for that and that's it this is how you create your input file and run siesta by using a local siesta installation or you can refer to any super computing cluster so it can run faster as this is a serial mode in installation of siesta so you can run it I mean it will take time but when you run it in super-competent cluster or you can run it in parallel II then it will be much more faster okay thank and this is the way that you create siesta well and remember to look into my github repository in which I have mentioned all the utilities and the tutorials over here these are the tutorials that you can refer for the creating input file and to know each and every parameter for this and that you can refer input file is empty of files that I have created over here to specify in the input file so after a successful run the next you'll pool I'm going to show you how to create a band structure plot and those plot using GNU plot progress thanks

One Comment

  1. tahar bellakhdar said:

    how to install Siesta in Ubuntu ??

    June 30, 2019
    Reply

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