Project: 3.3 Si band structure [detailed explanation] | Quantum Espresso Tutorial 2019

[@rajupdl6]

very clearly explain..it become so much helpful like me beginners of QE... Thanks much...

[@mahdihassan4209]

thank you so much man your video is so valuable..from Sudan

[@soufianekrik4743]

Thank you very much for all of your helpful tutorials. I would like to ask you if you can add one more video to your series about calculating the work function and plotting band energies with respect to the vacuum level

[@mdazaharuddinahmed1794]

Please make a video on monolayer creation and calculation of CrI3 or MoS2 system. Also discuss the tricks for structural relaxation in Quantum Espresso

[@physicsoft]

Thank you for all those tutorials videos. The line in console are very long so modify your .bashrc to skip the pwd of repertory and export the bin/ of packages , so we can see only the conmandline.

[@mohanbhatt8396]

How did you choose number of k points between any two high symmetry point ? is there any rule?

[@MRF77]

Hey thanks so much for all of your videos! You really are doing god's work man! Hats off to you!! BTW, I wonder if you'd also share your excel spreadsheets (for error calculation) in the github please. Thanks again!

[@karlc1980]

Is there a way to reproduce the Si band gap more accurately, so as to get closer to the known value of 1.12 eV at room temperature?

[@thilakpeiris3252]

Thank you very much. It was great help

[@deerghshahi5944]

It's really useful for me. Thank you so much. Could you a video to calculate surface calculation for 3D and 2D.

[@hb8540]

Hello, any plan to talk about Projected band structure as well as charge density calculation and plotting?

[@omarzayed3794]

You are great man❤

[@ummatilawan5797]

Remarkably interesting, thank you. But why do we have to perform scf and nscf at the same calculation?

[@leandrobenatto5695]

fantastic video thank you.

[@upasananath251]

Hi, I am getting error "bands instead > Error in routine bands (1): > reading bands namelist " can you please help. I use the same input which is provided here in the description.

[@josuerodriguez1379]

Hi, I am getting the same error. Did you ever find a solution?

[@albertmathew5294]

while running the postprocessing step in bands i am facing an error 'gamma_only case not implemented'. Could you please tell me why is that?

[@mennasardina9016]

Thank you for this tutorial, would you please do one on Unfolding Band Structure of the supercell. Thanks in advance.

[@kunsahaho607]

fantastic video thanks

Hello, thanks for videos. Do you have any Si Nanowire band gap calculation ? or another example video ?

[@valeriaitzelarteagamuniz5286]

Hello, if one were interested in calculate the band structure for Fe, is to follow the same procedure as here? I watched your video for the DOS calculation on Iron but I am also interested in getting the Bands Structure. I am having some problems when running bands.x

[@muhammadsherazkhan2903]

Dear sir, i have finish the band calculation. But i dont get Si.bands.dat.gnu file. i only get si.bands.dat file. please help me

[@rafaelpimentel6170]

How made the change of the coordenates.? Xcrysden show differents to the file si-2_bands.in.

[@hb8540]

Hello, if we calculate the band structure for a material containing more than one atom, how can we know to which atom every band belongs (not by comparing with dos because once in supercell there will be hundreds of bands and it won't be possible to distinguish).

[@akhilt1414]

thank you. but I'm getting so many lines in the bandstructure that I have made by using this video, so how to reduce that? I did for NbCr2 C15

[@Yuri_OxO]

i have this error Error in routine bands (1): gamma_only case not implemented

[@sarah6028]

Thanks a lot! One question, is it possible to label kpath and axis in the final bands.ps file?

[@Pankajkumar-pd1cy]

Great 👍👍

[@shahrazaullah7053]

Hello, please guide me about how to calculate equilibrium constant and diffusion constant by using quantum expresso or any other code. Thank you

[@ziadrashed9729]

Thank you for your tutorial.. Can you show me how we can calculate piezoelectric constant with qe..

[@jainandanmodi1124]

I don't think your struture for silicon is correct. Please correct me if i am wrong .

[@jainandanmodi1124]

I don't think your struture for silicon is correct. Please correct me if i am wrong .

[@uos786]

What is minimum Processor and Ram of computer for Quantum espresso?

[@TusharSharma-wo6it]

Thank you

[@peekachoo6288]

Hello. Thank u for ur tutorial. But how to get si.bands.dat file?

[@mahrouchefayssal914]

can you for tutorial how calculate band structure for magnetic system

[@Pankajkumar-pd1cy]

How to know which approximation is used in this ?

[@ahmedhamad8010]

How can contour plot band structure

[@alexanderlariosgonzalez4327]

Alguien sabe cómo instalar el band.x? Lo intento ejecutar pero dice que no existe

[@sofwanibrahim6048]

hello!! thank you for the tutorial it was really helpful, But i am having a problem with running the DOS and Bands calculations, this is what am getting: from read_xml_file : error # 1 fatal error reading xml file. i hope you can help me in rectifying this error. thank you!

[@djallaleddinemellah4707]

mybe you didn't put the same prefix in dos input file as in the scf , nscf,bands input files ,,,, check to that

[@aloklalkarn]

thank you so much sir but one thing please make that file in xmgr sir

[@hb8540]

Hello. If we perform scf calculation using Hubbard U parameters. Do we need to include it again when we ran bands calculation or it's already included during scf so no need? Same question for DFT-D2 correction? Thanks for your help

[@realquantumnerd]

In principle I would leave the parameters present (specifying U, no harm in doing that) also in the bands calculation, but I'm not sure whether they are necessary in the input file. It also depends on the implementation of QE, so probably the easiest way would be try without and compare the result if you really want to find out.

[@victorvolkov4169]

very bad - xcrysden is a ruined soft with its toggle mess

[@rafaelpimentel6170]

I don´t understand how he change the coordenates. Xcrysden show differents to the file si-2_bands.in.