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.
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
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
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).
Please make a video on monolayer creation and calculation of CrI3 or MoS2 system. Also discuss the tricks for structural relaxation in Quantum Espresso
2 ปีที่แล้ว
Hello, thanks for videos. Do you have any Si Nanowire band gap calculation ? or another example video ?
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.
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!
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!
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
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.
How did you choose number of k points between any two high symmetry point ? is there any rule?
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?
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.
Hi, I am getting the same error. Did you ever find a solution?
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?
Hello, any plan to talk about Projected band structure as well as charge density calculation and plotting?
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
very clearly explain..it become so much helpful like me beginners of QE... Thanks much...
Remarkably interesting, thank you. But why do we have to perform scf and nscf at the same calculation?
i have this error
Error in routine bands (1):
gamma_only case not implemented
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
How made the change of the coordenates.? Xcrysden show differents to the file si-2_bands.in.
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
Thanks a lot! One question, is it possible to label kpath and axis in the final bands.ps file?
thank you so much man your video is so valuable..from Sudan
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).
Please make a video on monolayer creation and calculation of CrI3 or MoS2 system.
Also discuss the tricks for structural relaxation in Quantum Espresso
Hello, thanks for videos. Do you have any Si Nanowire band gap calculation ? or another example video ?
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
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.
What is minimum Processor and Ram of computer for Quantum espresso?
How can contour plot band structure
Hello, please guide me about how to calculate equilibrium constant and diffusion constant by using quantum expresso or any other code. Thank you
I don't think your struture for silicon is correct. Please correct me if i am wrong .
can you for tutorial how calculate band structure for magnetic system
Hello. Thank u for ur tutorial. But how to get si.bands.dat file?
Thank you for your tutorial..
Can you show me how we can calculate piezoelectric constant with qe..
How to know which approximation is used in this ?
It's really useful for me. Thank you so much. Could you a video to calculate surface calculation for 3D and 2D.
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!
Alguien sabe cómo instalar el band.x? Lo intento ejecutar pero dice que no existe
Thank you for this tutorial, would you please do one on Unfolding Band Structure of the supercell.
Thanks in advance.
Thank you very much. It was great help
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!
mybe you didn't put the same prefix in dos input file as in the scf , nscf,bands input files ,,,, check to that
thank you so much sir but one thing please make that file in xmgr sir
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
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.
You are great man❤
Great 👍👍
Thank you
fantastic video thanks
very bad - xcrysden is a ruined soft with its toggle mess
I don´t understand how he change the coordenates. Xcrysden show differents to the file si-2_bands.in.
I don't think your struture for silicon is correct. Please correct me if i am wrong .
fantastic video thank you.