Hey guys, how's it going? So today I would like to introduce you guys to ADFT simulations database that I've been working on and I've posted it on my blog. So basically it is a database of ADFT study of various crystal systems. So here are some of the few crystal systems that I have studied till now like TI, OLDT and a lot of similar crystals. So the database can be found on blog www.gidoff.com. So you can just go there and go to DFT and select DFT simulation database which would take you to this page. That is this. So here there is ADFT study for a lot of crystal systems. You can just click on any of these and it would take you to the study. So let's just say you click on cobalt. So once the page is loaded the study that I provide is pretty unique in its very own way. So once the page is loaded you can see all the results that have been obtained in this DFT study. So let me just walk you through all of these step by step. So the first and the foremost the crystal structure. So the most amazing feature of this database is that you can view the crystal structures in the webpage itself. So you don't need any other modeling software and you can perform a variety of operations or modeling features using only this window right here on your on the webpage that you are seeing in your browser. So you can either toggle spin. You can view it in different models like the space filling model, the wireframe model, the docs model, the ball and stick model that is the mostly popular one or you can just click on reset to reset any of these settings. And then the best part is that there are when you right click on this window so you can just go ahead and right click and then there are a lot of operations. Cursey of this JSMOL library that I'm using. So they have provided a lot of features that you can use so you can perform measurements like measuring the distance between two atoms. So just go ahead and click on that and select these two atoms and voila you will see the distance between these two that is 0.2 feet nanometer. There are a lot of other features to like you can even measure the angle, distortion and a lot of stuff. So the unit cell of the cobalt is a hexagonal one so there are only two atoms here but if you check out any other structures like TiO2RooTile1 on my blog then you can see that it has a more complex structure. So when you right click on that and when you try to perform any operation regarding the measurements then you would have a lot of options to do that here. So the angle measurement can be done, the distance measurement can be done. So here is the angle between these three atoms that is 57.2 degrees as you can see right here. You can do a lot of stuff here. You can even change the style that is how you want the unit cell to look, how you want the bound box to look, how you want the you can select the sizes of the or the widths of the axes, the bounding box, their sizes of widths, the unit cell size of widths and now coming to the best part is that it has a lot of features from the J-MOL library so you can just go ahead and click on console and when you come here then you can even use it to model the H-Hail plane. So if you are a crystal graph or then you might find this feature very useful and you are performing ADF-TITZ then this is a must have so you can give this command ISO surface H-Hail 1-0-0 to show you this particular H-Hail plane and as you can see you can it is here right now. So there is a lot of features and you can use and you can even click on help that will load the J-MOL help document which has the catalog of all the features or the commands that you can use in the console of the J-MOL object. So I would say that this is the best part of the database as this will help you performing a lot of modeling right here on the browser without ever needing any software. So I provide all the details about where I obtained this crystal graph information file from so the details are always given here and even the link. So mostly I use the zip files from the American Minerologist Crystal Graphic Database MCSD so you can just click on this link to go to there. Then I also provide a simulated powder exady pattern obtained using Vesta. So that also can be seen on the blog which is pretty useful to compare your experimental results with theory then I provide many simulations such as GGA or even hybrid functional simulations sometimes. So GGA is basically the exchange creation functional that I'm using and the serial credentials I'm using are also always provided no matter whatever I am whatever system I'm working on I always provide the type of serial credentials as you can notice here and these serial credentials can usually be obtained from the serial potential library available on the columnist press website. I'll make sure to add the link to it in the description down below so you can check that out. So the serial potential type is ultra soft the exchange correlation functional is PVGGA and also provide the wave function energy cutoff that I'm using as it is dependent on these serial credentials so all the information that you are going to need to reproduce the results on my blog or this database are always provided in the results and then I also provide the optimize coordinates and lattice parameters which are quite useful. So almost always the optimized coordinates and lattice parameters are applied for all these systems and then for magnetic systems such as cobalt I also perform a magnetic study using quantum expressor and by the way I forgot to mention that in the beginning this database or this study is performed using the open source software quantum expressor that is pretty amazing and has a lot of support to help you out so you can check that out and make sure to add the link to it in the description down below so far. Magnetic systems I also provide the magnetic moment paradigm and some information about the results and that can be found here and I even also provide the value of the starting magnetization that you should use to obtain the lowest energy and then you can perform the optimization as well as the magnetic calculations and then there is a band structure and the density of states for the up and down spin as well so these are the results for that. However for non-magnetic system the band structures will look like these along the high symmetry points there are density of states as well I also provide the value of the band gap so you can always get a lot of results or data and that you would get by performing a preliminary the fc study on your own system on your own pc instead of doing that you can just come here and see if that some of the data is available. And lastly I also provide the input files however currently you can see that there are no input files available for some of these systems here but I am in the process of adding all those input files I have all of those on my pc I just have to upload these so that you can reproduce these results and these input files will also help you and if you are new to quantum express or then they will help you on how to create input files so I will also be providing these which is unique among any other dfc database that you will encounter and I also provide links to all the software that had been used in this particular study and then there are some references and resources and you can find useful depending on the crystal you are crystal system you are working on so if I use any reference or result and to compare my results and I always include them in references and resources and if you have any doubts or questions then you can always leave them in the comment section on my blog so I hope you guys are enjoying this dfc database that is you are finding it useful so and even you can contribute to this database by just leaving a single comment and you know asking me if I would like to have that information then you can I will maybe will just exchange some details and you can send the information and I'll make sure to add the results with your name on my blog so I hope you guys find this database useful and that's it I guess so that's the introduction to the dfc database available on the bragdof.com that is my blog well that's it thanks for watching and have a great day