birch murnaghan equation with origin

in this video, we will learn how to interpolate E(V) by mean of birch murnaghan equation through the Origin software
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E=E0+9/16*(B/14703.6)*V0*((((V0/V)^(1/3))^2-1)^3*BP+(((V0/V)^(1/3))^2-1)^2*(6-4*((V0/V)^(1/3))^2))

[@noureddinesami5649]

Essalamou alaikom, Thank you verry much for this tutorial, for good presentation verry helpful. BaRaka ALLAHO fik

[@fatima.d5505]

Thank you very much, it was very useful. جزاك الله خيرا ان شاء الله

[@nacera1054]

Good 👌

[@bouatelimoh8845]

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

[@science_10523]

very useful video, thank you. sir is it possible to calculate elastic constants (tensor elements) by origin?

[@mubeenparvaiz-0788]

no

[@user-ix7cr4lq8l]

thank you so much

[@ayyoubbezzalla8137]

Great job.

[@user-xp7ut2ge9k]

Comment vous avez calculé l'energie en foction du volume avec Castep?

[@zrondiya]

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

[@ShakeelAhmad-tf6lz]

There are many values of energies in CASTEP given results. which one we are to take for this purpose ?

[@DrLIRAAAAAAA]

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.

[@rajibmunshi9383]

Sir, I have tried several times but could not success. Please help me.

[@heartking101]

اريد اي قيمه اخذتها من castep ? شكرآ لك اخي .

[@nawzadabdullah2128]

how to choose the initial value of Bp????

[@DrLIRAAAAAAA]

It should not matter too much. The fitting procedure will calculate it.

[@rachidbaghdad7814]

Please, how you do this in castep. I don't know how to calcul energy vs volume. Thanks

[@DrLIRAAAAAAA]

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]

​@@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]

@@amnamanzoor5276 Yes. Do different calculations with different lattice parameters and gather the free energy from each calculation.

[@amnamanzoor5276]

​@@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]

@@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?