![How to Calculate Adsorption Energy using Quantum ESPRESSO and DFT? [TUTORIAL]](/img/o.gif)
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@soledefender35 6 күн бұрын
best for upscaths optipnal
@dr.vijayakumar3259 10 күн бұрын
I am unable to activate the materials API search option in BURAI
@dr.vijayakumar3259 15 күн бұрын
Hi. Nice video. I am trying to do scf calculations for CuBi2O4 but unable to do that I am getting an error
@arijitmukherjee5846 25 күн бұрын
Hello sir, very nice lecture. Can you also make a tutorial on how to calculate attachment energy of a surface using QE? Appreciate your efforts!!
@raouzair8909 Ай бұрын
if it's FCC why didnt we use Ibrav 2?
@sankhasubhramukhopadhyay5633 Ай бұрын
I am trying to calculate cohesive energy of ScAl2. ans coming out is much much larger than actual value. Another thing is that I am trying with nspin=2, nspin=1 for Sc, In both cases energy is coming as almost equal. Where I am going wrong. pls give me suggestions . I am giving my input script below, for ScAl2, Sc, and Al ScAl2 &CONTROL calculation = 'scf' outdir = './out/' prefix = 'ScAl2' pseudo_dir = '.' verbosity = 'high' / &SYSTEM degauss = 1d-02 ecutrho = 400d0 ecutwfc = 40d0 ibrav = 0 nat = 24 ntyp = 2 occupations = 'smearing' smearing = 'gaussian' / &ELECTRONS conv_thr = 1.2000000000d-09 electron_maxstep = 150 mixing_beta = 4.0000000000d-01 startingpot = 'atomic' startingwfc = 'atomic+random' / ATOMIC_SPECIES Sc 44.9559 Sc.pbe-spn-kjpaw_psl.1.0.0.UPF Al 26.9815 Al.pbe-nl-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Sc 0.00000000000000 0.00000000000000 0.50000000000000 Sc 0.25000000000000 0.25000000000000 0.75000000000000 Sc 0.00000000000000 0.50000000000000 0.00000000000000 Sc 0.25000000000000 0.75000000000000 0.25000000000000 Sc 0.50000000000000 0.00000000000000 0.00000000000000 Sc 0.75000000000000 0.25000000000000 0.25000000000000 Sc 0.50000000000000 0.50000000000000 0.50000000000000 Sc 0.75000000000000 0.75000000000000 0.75000000000000 Al 0.12500000000000 0.12500000000000 0.12500000000000 Al 0.62500000000000 0.37500000000000 0.87500000000000 Al 0.37500000000000 0.12500000000000 0.37500000000000 Al 0.37500000000000 0.37500000000000 0.12500000000000 Al 0.12500000000000 0.62500000000000 0.62500000000000 Al 0.62500000000000 0.87500000000000 0.37500000000000 Al 0.37500000000000 0.62500000000000 0.87500000000000 Al 0.37500000000000 0.87500000000000 0.62500000000000 Al 0.62500000000000 0.12500000000000 0.62500000000000 Al 0.12500000000000 0.37500000000000 0.37500000000000 Al 0.87500000000000 0.12500000000000 0.87500000000000 Al 0.87500000000000 0.37500000000000 0.62500000000000 Al 0.62500000000000 0.62500000000000 0.12500000000000 Al 0.12500000000000 0.87500000000000 0.87500000000000 Al 0.87500000000000 0.62500000000000 0.37500000000000 Al 0.87500000000000 0.87500000000000 0.12500000000000 K_POINTS {automatic} 8 8 8 0 0 0 CELL_PARAMETERS {angstrom} 7.55530537 0.00000000 0.00000000 0.00000000 7.55530537 0.00000000 0.00000000 0.00000000 7.55530537 Sc &CONTROL calculation = 'scf' outdir = './out/' prefix = 'Sc' pseudo_dir = '.' verbosity = 'high' / &SYSTEM degauss = 1d-02 angle1(1) = 0.00000d+00 angle2(1) = 0.00000d+00 constrained_magnetization = 'atomic' ecutrho = 400d0 ecutwfc = 40d0 ibrav = 0 nat = 1 ntyp = 1 nspin = 2 occupations = 'smearing' smearing = 'gaussian' starting_magnetization(1) = 1.00000d-01 / &ELECTRONS conv_thr = 1.2000000000d-09 electron_maxstep = 150 mixing_beta = 4.0000000000d-01 startingpot = 'atomic' startingwfc = 'atomic+random' / ATOMIC_SPECIES Sc 44.9559 Sc.pbe-spn-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Sc 0.50000000000000 0.50000000000000 0.50000000000000 K_POINTS {gamma} CELL_PARAMETERS {angstrom} 14.00000000 0.00000000 0.00000000 0.00000000 14.00000000 0.00000000 0.00000000 0.00000000 14.00000000 Al &CONTROL calculation = 'scf' outdir = './out/' prefix = 'Al' pseudo_dir = '.' verbosity = 'high' / &SYSTEM degauss = 1d-02 angle1(1) = 0.00000e+00 angle2(1) = 0.00000e+00 constrained_magnetization = "atomic" ecutrho = 400d0 ecutwfc = 40d0 ibrav = 0 nat = 1 ntyp = 1 nspin = 2 occupations = 'smearing' smearing = 'gaussian' starting_magnetization(1) = 1.00000e-01 / &ELECTRONS conv_thr = 1.2000000000d-09 electron_maxstep = 150 mixing_beta = 4.0000000000d-01 startingpot = 'atomic' startingwfc = 'atomic+random' / ATOMIC_SPECIES Al 26.9815 Al.pbe-nl-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Al 0.87500000000000 0.87500000000000 0.12500000000000 K_POINTS {gamma} CELL_PARAMETERS {angstrom} 14.00 0.00000000 0.00000000 0.00000000 14.00 0.00000000 0.00000000 0.00000000 14.00
@ManasSharma07 Ай бұрын
The energy of Sc, using your input file is not equal with and without spin polarization. I'm getting a value of -156.63416812 Ry without spoin polarization and -156.64404984 Ry with spin polarization. Ry is a big unit of energy. 1 Ry= 13.6 eV. Please note, I use a higher value of Ecutwfc= and Ecutrho, compared to what you used: ecutrho = 4.42315e+02 ecutwfc = 4.91461e+01 Also, I am getting a cohesive energy of -4.2 eV/atom. What are you getting and what is the expected value?
@sankhasubhramukhopadhyay5633 Ай бұрын
@@ManasSharma07 what is the formula used for this purpose... pls elaborate. the value 156 I am also getting for Al I am getting 39.2 Ry. and for ScAl2 this is around 1888 ry. what is the formula used?
@ManasSharma07 Ай бұрын
@@sankhasubhramukhopadhyay5633 You didn't answer my question in my comment: What are you getting and what is the expected value?
@sankhasubhramukhopadhyay8005 Ай бұрын
@ManasSharma07 I am getting value around 117 Ry. And actual ans is 4.16 eV ..your calculation is right but what formula I have to use
@PhysWhiz Ай бұрын
@@sankhasubhramukhopadhyay8005 This is the formula I used www.wolframalpha.com/input?i=-1888.553770%2F24+-+%288*-156.64404984+%2B+16*-39.24939399%29%2F24
@sankhasubhramukhopadhyay5633 Ай бұрын
Sir I have a small question. when the electronic configuration is like [Ar] 4s² 3d¹ what nspin value I have to take? As 4s is filled and it is the outer shell so nspin = 1. Is this correct?
@PhysWhiz Ай бұрын
The 3d electron is also a valence electron. Since there is one unpaired electron the value of nspin should be 2. Also you can always verify these things. You can run two calculations: one with nspin=1 and nspin=2. Then you can compare the energies from the two calculations. The one with the lower energy would be the correct option.
@sankhasubhramukhopadhyay5633 Ай бұрын
@@PhysWhiz thank you sir
@PhysWhiz Ай бұрын
No need to call me "sir".
@nawin9872 Ай бұрын
How to get softwares?
@nawin9872 Ай бұрын
How to simulation of energy storage device.
@Earthquake453 Ай бұрын
Bhai tu kaun hai bhai tere education ko toh rehdne do tumhare cvv bio data ka blogpage ko samjhne main alag se coaching institutes kholne chhaiye Show-off elon musk tony stark ke saste version
@dr.maneshyewale3962 2 ай бұрын
very nice tutorial. could you make adsorption energies of OH− molecules NiO?
@vunterslaushka 2 ай бұрын
Thank you for the video. Small question. Which parameters should we keep the same calculating entire system and isolated atoms? For instance, if we use smearing for entire system, should we use exact the same degauss for isolated atoms? Or we can choose smaller degauss, if it is applicable, to decrease smearing contribution?
@user-mb2gq8db6j 2 ай бұрын
Nice tutorial!!! Can you explain why we use 12 angstroms lattice parameter for isolated atom calculation what will heppen in case if I increase this lattice parameter to 20 angstroms or otherwise decrease it to 7 angstroms ?
@PhysWhiz 2 ай бұрын
I think I already mentioned this in the video. But the key thing is that Quantum ESPRESSO inherently applies periodic boundary conditions to your system in 3 dimensions. This means that whatever system you define it will essentially be repeated with the periodicity given by the lattice parameters. For cohesive energy, you require the energy of an isolated atom. But Quantum ESPRESSO will repeat the atom I have in my system periodically. So if I have a small lattice parameter, then the atom will have periodic images that are nearer. If the lattice parameter is large, then the periodic images would be further. If the images are nearer then they will interact. You wouldn't call an atom interacting with other similar atoms as isolated. So this wouldn't work. If the periodic images are farther, then after a certain threshold, the interactions between them would become negligible. Then you can consider your atom to be isolated. You can find out the threshold or the lattice parameter size after which the interactions become negligible yourself, by running SCF for different lattice parameters. Once the energy stops changing beyond a threshold, you can consider the atom to be effectively isolated.
@ssridharan4781 2 ай бұрын
Recently I have installed burai, but atoms are not visible, can you make a video on this
@PhysWhiz 2 ай бұрын
I have faced this issue in the past as well. I was able to fix it by updating the display drivers but unfortunately I can't give you a definite fix.
@mrkanutowka7381 2 ай бұрын
Very helpful. Thanks!!!
@sandeshgaikwad8849 2 ай бұрын
Hi Is relax calculation need to perform for all three structure?
@PhysWhiz 2 ай бұрын
Yes. Ideally, you would need to optimize the molecule in its ga phase (isolated molecule); optimize (cell+atomic positions) the bulk material and then using those lattice parameters, create a surface and then optimize only the atomic positions of the top few layers. In my case, I was trying to reproduce a result of the paper, so I just followed what they did.
@anastasiamarkova4804 2 ай бұрын
Thanks a lot! the tutorial was really helpful for me
@PhysWhiz 2 ай бұрын
Glad to hear that!
@vijaybalaji6264 2 ай бұрын
how to put space group in this burai
@LordRodri 3 ай бұрын
8 years later you saved my CS C++ exam!
@jainandanmodi1124 3 ай бұрын
Could u pls make a video on how to get charge density difference for a heterostructure?
@cozatlmoralesuriel 3 ай бұрын
u just save my wife's notes en el poli:3 THANK U, I wll give some papas enchilosas if u come to Mexico, amigooooo
@ximeng-rl9lx 3 ай бұрын
What should I do if I cannot select the second atom when measuring the bond length with vesta
@seelanece 3 ай бұрын
Nice ... Is it possible to calculate the charge transfer (i.e., no. of electrons transferred during the physisorption process) and adsorption energy using Burai??
@PhysWhiz 2 ай бұрын
Unfortunately, you can't do it directly with burai. You would need to run a few potprocessing calculations and then also utilize external scripts/software.
@seelanece 3 ай бұрын
Is it possible to calculate the charge transfer (i.e., no. of electrons transferred during physisorption process) and adsorption energy using Burai??
@PhysWhiz 3 ай бұрын
It is not possible through BURAI. But essentially you just need to generate a cube file of your system's density and then process it. This might be useful: kzbin.info/www/bejne/fKO8aYagZd-Iq9Usi=Gt1USzv3mA7IyHzv
@sarveshkumargupta6988 3 ай бұрын
Very nice video, can we perform these calculations for polymers and gel polymer electrolyte. Please help me
@PhysWhiz 3 ай бұрын
Hi, I'm afraid I'm not familiar with DFT calculations of Polymers. Could you please refer me to a paper so that I can better answer your question?
@sarveshkumargupta6988 3 ай бұрын
@@PhysWhiz Sorry Sir, I did not get much information in case of quantum esspresso
@happyworld1849 3 ай бұрын
Good one. Nice. Could you inform how to find interstitial sites and Bader charge using Quantum Espresso? Any tutorial would be great.
@happyworld1849 3 ай бұрын
Nice. Could you inform how to find interstitial sites and Bader charge using Quantum Espresso?
@shishirtimilsena654 3 ай бұрын
Good work
@gaussianbilgi 3 ай бұрын
Thank you Thanks a lot. excellent video. Do you have a video about installing the TURBOMOLE program?
@PhysWhiz 3 ай бұрын
Once you buy Turbomole you get all the compiled binaries (executables) that you just have to unpack. So there is not compilation needed and the installation is basically just unpacking, so there's not much to make a tutorial for it.
@manishsharma-xr4lm 3 ай бұрын
Very informative sir . Thank you
@YTantirungrotechai 3 ай бұрын
very useful tutorial. Thank you.
@Dreamanalysis1 3 ай бұрын
Thank you sir, helpful video 👍
@danishquamar7199 3 ай бұрын
Thanks.
@ams.s6098 4 ай бұрын
How can I put High symmetry points in burai for TiO2
@warisansari9895 4 ай бұрын
Good work
@MARahman-hd5iz 4 ай бұрын
Please make a video on magnetic properties calculation using CASTEP.
@asifraj321 4 ай бұрын
Very nice. We need to write program for Fourier fit? Is there any suggestions.
@hashemsughair1215 4 ай бұрын
thx so much
@mmbytes1911 4 ай бұрын
Can I run these files in BURAI instead of Quantum espresso?
@salamdianadevi5030 4 ай бұрын
Thank you so much for clearing concept Sir. One of the best videos on Fourier series, could you please upload questions regarding this.
@porkoutofmeth 4 ай бұрын
thanks! you are the only one that explains why which terms don't commute!
@leshabitracer6493 4 ай бұрын
is it possible to get wfn/wfx/molden file at each time step (not CUBE file)?
@alpertanrkulu9635 4 ай бұрын
There are some amazing teachers in the world, and you are definitely one of them.
@suvega7128 4 ай бұрын
Very useful
@akinwandetoluwanimi2129 4 ай бұрын
Thank you so much for this, I am trying to do something much more 'simpler", I already have my Fourier series function and one coefficient, an. How do I modify your code to create an animation of the series solution?
@user-qm3yu5ht7y 4 ай бұрын
Greatful ❤
@nidhishsharma9471 4 ай бұрын
thank you
@dahirufaruk 4 ай бұрын
And another question which school are you you dokng your phd
@PhysWhiz 4 ай бұрын
University of Jena
@info-hub457 4 ай бұрын
Amazing and very precise explanation. Thank you
@aditichandrasekar3279 5 ай бұрын
Thanks for the video. How can one run optimization?