SIESTA | FDF File | DFT | Materials theory | Siesta input file in fdf format for DFT calculation.



hello everyone I am Pritam from Uppsala University Sweden I'm a PhD student in the Department of physics and astronomy currently I'm doing all my DFT calculations using siesta and those who are siesta users I can show you how to make an input file by using automated software because people usually those who are siesta users they create their input file manually so today I am going to show you how to create siesta input file by using an automated software which I'm going to show you this is my first tutorial video on how to make an input file using siesta so let's get started and I hope you like it thanks first what you have to do is you have to go to this materials project site and download choice of your material for me I'm inputting this zinc oxide as I'm working on it and I select this one crystal structure and you have to download in bhaskar or maybe using the best format which you have downloaded already as you can see here this one so if you open it so this is my crystal structure and I am using this crystal maker software which is really good to produce publication quality figures and although it is a commercial software you don't have many options for the siesta users as you don't have any export features for the siesta software so you have for the best software you have the PDB molecule PDB crystal casa P Caspi can 3d Cartesian DL poly etc etcetera but you don't have in any of the software although you if you if you open in master also you don't have any for the siesta users so for that we need to download one software called WX dragon which has many more features which is an executable file which I'm downloaded already and I can show you how to input the structure so this is the interface for the WX dragon here you open the structure and you have the visible window and here there is an export button in which you have so many features so many export features four different types of short ways in which CSA is one of the power that so you have bass you have X Y Z at PLO DL poly everything whatever you need you have quantum X pressure P DP format etc but for this usual we are going to deal with the siesta input file so if you click it and you apply it and you have the input format so this is the basic input format of Siesta in which you can save to a file and the siesta accepts the input file in dot FTF format and you can input the file for siesta and do your DFT calculations so this is the basic format for the siesta in which you have system name system level number of atoms number of species and this is the block of chemical species level that is constant lattice vectors and atomic coordinates with species numbers so this is one of the hectic this is one of the format one of the siesta format in which you have to input all the atomic coordinates as well as this his numbers for thousands of atoms it is really very difficult to input it manually so for that this software might be useful and is any work and you are ready for your DFT calculations so that's it and in the next video I can show you after a successful DFT calculations how to plot a band structure and dose plot by using GNU plot

3 Comments

  1. Vishnu Sankar said:

    Great style of presentation..came to know you through research gate.. please give your email address… I have some topics to discuss

    June 30, 2019
    Reply
  2. Padmalochan Rout said:

    Hi pritam…really professional way of tutorial…keep posting nd best of luck

    June 30, 2019
    Reply
  3. Suman Chowdhury said:

    Nice video..there is also a software known as "Gdis" which can create Siesta input fdf file…

    June 30, 2019
    Reply

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