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I have problem. I hope you help me. My linear plot does not appear after linear fitting :(((

Sir please make a video that how to make SCF input file for BXF3 (S,Al,P) using BURAI

How to create CIF an input file for BSF3 (X=S,Al,P) this compound using BURAI Then how to run

We can notice that the some arrows are pointing to the direction perpendicular to [1,0,0]...

Thanks, saves time on reading docs).

Maybe it would be better to solve (1-x^2)y'' - 2xy' + n(n+1)y = 0 c[0] = 1 - (n&1) c[1] = (n&1) s = c[0]; for(k=0;k < n;k++) { c[k+2] = (double)(k-n)*(k+n+1)/((k+2)(k+1))c[k]; s += c[k+1]; } s = 1.0/s; for(k=0;k<=n;k++) c[k] *=s; This code gives us extra coefficient which should be ignored This code can generate these polynomial in O(n) time

best for upscaths optipnal

I am unable to activate the materials API search option in BURAI

Hi. Nice video. I am trying to do scf calculations for CuBi2O4 but unable to do that I am getting an error

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!!

if it's FCC why didnt we use Ibrav 2?

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

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?

How to get softwares?

How to simulation of energy storage device.

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very nice tutorial. could you make adsorption energies of OH− molecules NiO?

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?

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 ?

Recently I have installed burai, but atoms are not visible, can you make a video on this

Very helpful. Thanks!!!

Hi Is relax calculation need to perform for all three structure?

Thanks a lot! the tutorial was really helpful for me

how to put space group in this burai

8 years later you saved my CS C++ exam!

Could u pls make a video on how to get charge density difference for a heterostructure?

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

What should I do if I cannot select the second atom when measuring the bond length with vesta

Nice ... Is it possible to calculate the charge transfer (i.e., no. of electrons transferred during the physisorption process) and adsorption energy using Burai??

Is it possible to calculate the charge transfer (i.e., no. of electrons transferred during physisorption process) and adsorption energy using Burai??

Very nice video, can we perform these calculations for polymers and gel polymer electrolyte. Please help me

Good one. Nice. Could you inform how to find interstitial sites and Bader charge using Quantum Espresso? Any tutorial would be great.

Nice. Could you inform how to find interstitial sites and Bader charge using Quantum Espresso?

Good work

Thank you Thanks a lot. excellent video. Do you have a video about installing the TURBOMOLE program?

Very informative sir . Thank you

very useful tutorial. Thank you.

Thank you sir, helpful video 👍

Thanks.

How can I put High symmetry points in burai for TiO2

Good work

Please make a video on magnetic properties calculation using CASTEP.

Very nice. We need to write program for Fourier fit? Is there any suggestions.

Can I run these files in BURAI instead of Quantum espresso?

Thank you so much for clearing concept Sir. One of the best videos on Fourier series, could you please upload questions regarding this.

thanks! you are the only one that explains why which terms don't commute!

is it possible to get wfn/wfx/molden file at each time step (not CUBE file)?

There are some amazing teachers in the world, and you are definitely one of them.

Very useful