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@rajibmunshi9383 6 ай бұрын
Sir, I have tried several times but could not success. Please help me.
@fatima.d5505 9 ай бұрын
Thank you very much, it was very useful. جزاك الله خيرا ان شاء الله
@user-uv7pn9hx3d 11 ай бұрын
Can you set English subtitles? Thank you.
@user-xp7ut2ge9k Жыл бұрын
Comment vous avez calculé l'energie en foction du volume avec Castep?
@user-ix7cr4lq8l Жыл бұрын
thank you so much
@noureddinesami5649 Жыл бұрын
Essalamou alaikom, Thank you verry much for this tutorial, for good presentation verry helpful. BaRaka ALLAHO fik
@saimurarnab2270 Жыл бұрын
Your video was really helpful. Thank you
@rachidbaghdad7814 2 жыл бұрын
Please, how you do this in castep. I don't know how to calcul energy vs volume. Thanks
@DrLIRAAAAAAA Жыл бұрын
You perform different calculations with different volumes and gather the volumes and the energies in a file. Something like V1 E1 V2 E2 ... VN EN
@amnamanzoor5276 Жыл бұрын
@@DrLIRAAAAAAA you are saying that we will need to do optimization again and again...how the free energy value is going to vary if we do calculation again and again....we need to change lattice parameters?
@DrLIRAAAAAAA Жыл бұрын
@@amnamanzoor5276 Yes. Do different calculations with different lattice parameters and gather the free energy from each calculation.
@amnamanzoor5276 Жыл бұрын
@@DrLIRAAAAAAA free energy here is Gibbs free energy or the Final Free energy (E-TS)?? 1 more question should we increase the lattice parameters or decrease it ...and what will be the maximum difference we need to put in lattice parameters in every optimization?
@DrLIRAAAAAAA Жыл бұрын
@@amnamanzoor5276 The absolute values of energies become physically meaningless when not studying an isolated atom. In general, only relative energies (such as total energies of two related systems etc.) can be interpreted and have physical meaning. Therefore, it doesn't matter which energy you choose as long as you choose the same kind of energy for all the calculations. You should both increase and decrease the lattice parameters to have a broad interval. Regarding the last question, can you be more specific?
@ShakeelAhmad-tf6lz 2 жыл бұрын
There are many values of energies in CASTEP given results. which one we are to take for this purpose ?
@DrLIRAAAAAAA Жыл бұрын
You can take the total free energy, but it doesn't really matter much, as long as you take the same kind of energy for each different calculation.
@heartking101 2 жыл бұрын
اريد اي قيمه اخذتها من castep ? شكرآ لك اخي .
@winner9 2 жыл бұрын
بارك الله فيك
@nawzadabdullah2128 3 жыл бұрын
how to choose the initial value of Bp????
@DrLIRAAAAAAA Жыл бұрын
It should not matter too much. The fitting procedure will calculate it.
@ayyoubbezzalla8137 3 жыл бұрын
Great job.
@oscaralbertolg1397 3 жыл бұрын
Has anyone tried to employ this method to a different band structure? I've tried with the band structure of a different compound without good results.
@seluna91 3 жыл бұрын
Hi, thank you very much for this vid! Could you tell me why you are fitting parabola and for what we need C from that fitting? Do you use it somewhere?
@yisehakg5039 3 жыл бұрын
Thank you !! That saved me a lot of time. Can you post the referred paper shown in your slide?? Is it like this " Physica B: Physics of COndensed matter 585 (2020) 4121 "....??
@nacera1054 3 жыл бұрын
Good 👌
@bouatelimoh8845 3 жыл бұрын
Bonsoir aimerais savoir d'ou sort (B/14703.6??? alors qu'il ne figure pas sur cette equation voir lien en.wikipedia.org/wiki/Birch%E2%80%93Murnaghan_equation_of_state
@bharatthapa4829 3 жыл бұрын
Why you did not divide by lattice constant in 2*pi/'a', instead you simply assumed lattice constant is 1 Angstrom, right?
@fadlamoh 3 жыл бұрын
because I use 0.01 Å-1 as separation between consecutive k-points
@science_10523 4 жыл бұрын
very useful video, thank you. sir is it possible to calculate elastic constants (tensor elements) by origin?
@mubeenparvaiz-0788 2 ай бұрын
no
@hb8540 4 жыл бұрын
Hello, thanks for the video, could you please help with the conversion from quantum espresso, a little confused, I'm getting wrong effective mass
@chho8208 4 жыл бұрын
Very helpful video! Thank you so much! I have two questions about calculating the second derivative of energy with respect to k: I noticed at 15:11, the x-axis spacing is 0.001. Is it because the k-separation is 0.001 at 12:30? Also in the raw data of band structure (at 14:45), the spacing on x-axis is not the same as k-separation. What's the relation between the spacing and k-separation? Thank you in advance.
@fadlamoh 3 жыл бұрын
I used 0.001 Å-1 as separation between consecutive k points
@raj12591 4 жыл бұрын
If possible can you please add english subtitles? Thank you so much!!!
@effortlessscientificresear2514 4 жыл бұрын
Nice work brother. could you please explain to us how we can determine the conduction band minimum and the valence band maximum related to the vacuum level, from the band structure. Thanks in advance, good luck
@fadlamoh 3 жыл бұрын
Hi is not possible for a simple bulk calculation you should do a slab calculation create a vacuum slab (30 A). calculate the energy difference between one core state in the middle of your layers (behave as bulk) and do a bulk calculation, align MVB with respect to the same core state.
@physics_university7016 4 жыл бұрын
بارك الله فيك و شكرا على مشاركتك للمعلةمات المهمة جزاك الله خير
@FarmanUllah-up4gq 4 жыл бұрын
Nice work Appreciated....
@zrondiya 4 жыл бұрын
hello i have a problom with the castep when i start calculating an error occurs sying ''SERVER IS BUSY'': this action cannot be complited because the other program is busy .chose 'SWITCH TO' to activate the busy program and correct the problom