Thank you very much for your great video, I have been trying to add hydrogen on the g C3N4 structure along with removing a particular on the ring. but after saving the files, the remove bond reappears. how do solve this? and how to reduce the N-H bond length in that ? i substituted H at the carbon position, but the bonds are not forming. any suggestion sir ?
Thank you, could you please explain, why did you decide to expand the unit to the 2-2-1 slab? Usually, is it important to check the amount of layers or not?
Hello, Can you help me about this. I have generate the file for VASP. In the notepad there is about 21 atoms but when I opened it there are about 1000 atoms. Could you see the problem for me. Thank you
Sir i make a Colloidal mixture of a organic solvent and a metal powder.. i want to do DFT calc of that material but can't understand how to make structure file in Vesta for the combination?? Should I simply make one by one interface or any other method should I follow.. please suggest.. thank you 🙏
Hi Joy, do you have an example of this? You would put molecules of the organic solvent on top of the slab of powder - you get the unit cell for the powder and then out the organic solvent molecules on top of it
Thanks for uploading such a good video. In constructing an interface between two different compounds. Which phase I should take.is The most stable state is mandatory?
Hi Shah, It all depends on what you want to study. Sometimes people do 2-3 different phases and compare the relative stability - it’s all up to you on what you want to study
Hey - fractional coordinates are between 0 and 1 and refer to the length of the lattice vector for that spatial dimension. So if you system has 1 atom with fractional coordinates 1.0, 0.5, 0.0, and lattice constant 5.0, 5.0, 5.0, in xyz, then the atomic coordinates in cartesian are 5.0, 2.5, 0.0 in xyz: To summarize: Lattice vector lengths: 5.0, 5.0, 5.0 Cartesian Coordinates: 5.0, 2.5, 0.0 Fractional Coordinates: 1.0, 0.5, 0.0
Thanks for your perfect videos. they are really useful. I am a beginner in VESTA and I want to know that can i make a heterostructure with FeS2 pyrite phase and SnS? i am working on this heterojunction experimentally and it will be great if i can bring it into the computational study.
Hey, thanks so much for the kind words. Do you happen to have the materials project ids for these systems? And do you know if other computational studies of this system have been done before?
@@nickelandcopper5636 Thanks for your attention. yes i have them but i haven’t found any related paper to this heterostructure. i don’t know how can i make them correctly in vesta. pyrite is cubic and sns is orthorhombic.
Very useful video. Thank you.
Thank you very much for your great video, I have been trying to add hydrogen on the g C3N4 structure along with removing a particular on the ring. but after saving the files, the remove bond reappears. how do solve this? and how to reduce the N-H bond length in that ? i substituted H at the carbon position, but the bonds are not forming. any suggestion sir ?
Thank you, could you please explain, why did you decide to expand the unit to the 2-2-1 slab? Usually, is it important to check the amount of layers or not?
Hello, Can you help me about this.
I have generate the file for VASP. In the notepad there is about 21 atoms but when I opened it there are about 1000 atoms. Could you see the problem for me. Thank you
Sir i make a Colloidal mixture of a organic solvent and a metal powder.. i want to do DFT calc of that material but can't understand how to make structure file in Vesta for the combination?? Should I simply make one by one interface or any other method should I follow.. please suggest.. thank you 🙏
Hi Joy, do you have an example of this? You would put molecules of the organic solvent on top of the slab of powder - you get the unit cell for the powder and then out the organic solvent molecules on top of it
@@nickelandcopper5636 yes sir please make a video if possible.. thank you for your reply 😊😊
Thanks for uploading such a good video. In constructing an interface between two different compounds. Which phase I should take.is The most stable state is mandatory?
Hi Shah, It all depends on what you want to study. Sometimes people do 2-3 different phases and compare the relative stability - it’s all up to you on what you want to study
thanks, sir. How I can confirm that the interface between the two materials is the right one?
Sir very nice..
Sir will you please make a vedio o , how to make AA stacking model for covalent organic framework.
@Nickel if i change cif to POSCAR through VESTA whats the difference in Cartesian and fractional coordinates? does the properties will change?
Hey - fractional coordinates are between 0 and 1 and refer to the length of the lattice vector for that spatial dimension. So if you system has 1 atom with fractional coordinates 1.0, 0.5, 0.0, and lattice constant 5.0, 5.0, 5.0, in xyz, then the atomic coordinates in cartesian are 5.0, 2.5, 0.0 in xyz:
To summarize:
Lattice vector lengths: 5.0, 5.0, 5.0
Cartesian Coordinates: 5.0, 2.5, 0.0
Fractional Coordinates: 1.0, 0.5, 0.0
@@nickelandcopper5636 thanks for your reply, if i get it right it means both will have no effect on properties its just different representation??
@@zulqarnain2812 exactly
Thanks for your perfect videos. they are really useful. I am a beginner in VESTA and I want to know that can i make a heterostructure with FeS2 pyrite phase and SnS? i am working on this heterojunction experimentally and it will be great if i can bring it into the computational study.
Hey, thanks so much for the kind words. Do you happen to have the materials project ids for these systems? And do you know if other computational studies of this system have been done before?
@@nickelandcopper5636 Thanks for your attention. yes i have them but i haven’t found any related paper to this heterostructure. i don’t know how can i make them correctly in vesta. pyrite is cubic and sns is orthorhombic.
Hi sir, can you please share the cif file of g-C3N4. thank you
can take from materials project, search by formula, C3N4, or use the id, i took mp-971684 for my work.
@@Norra-hm7di thanks
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