As I was trying to calculate the bandstructure calculation, I found trouble in providing the k-path. Whenever I give input to it and press the update, it says " Index out of bound to be edited". What is the proper way to give the k-path?
@Rishikanta-27 Press "Add" button on the right hand side of the input fields (could be that the label of the button is not properly displayed and I need to fix that). The "update" button is when you want to change the existing items, you need to select the corresponding item to be changed, input the new values, and click "update".
Hi, I wonder if it is possible to rename the simulations? It is common to relax a bunch of geometries, for example, and better than OPT_1, OPT_2 would be VOct, FeOct, MnOct, etc.
Hi everyone. I am very new to DFT simulations. I found QuantumVitas to be very helpful for me as it is a very easy and convenient way to do the calculations. I want to run simple silicone structure with hybrid functionalization. Kindly guide me on how to perform that in quantum vitas.
Hello everybody! I've just installed QuantumVitas. Now i'm configuring the paths on the top. But I really don't know what pathn to use for QE. When I use "sudo apt-get install -y quantum-espresso”, every executable goes to bin but separately. Where does apt-get install installs new soft? Thx!
@ZGainsforth_gitlab Yes it is possible. Right now I have not implemented in the program, but you can save and close the project, manually rename the corresponding folder of the calculation or project (in your system explorer), and re-open the project in quantumVITAS. The program will take the updated name. In the new version I will add the functionality inside the program.
@souvikbiswasbme_gitlab Right now only single energy point calculation is supported (not DOS nor bands) using hybrid functional. For this, you could open one single energy calculation and check the hybrid functional checkbox, choose appropriate hybrid functional (probably HSE) and do the calculation.
@Cheva__twitter I think that everything goes to bin folder (maybe /usr/bin or /bin). Could you try to specify the path directly there and try?
I really like the new update. I'm amazed how quickly you're adding features! When plotting a band structure, I would like to see the high symmetry points labeled by name rather than by k-coordinate. Sorry, I have trouble keeping all the coordinates in my head! I would also like to see the ability to monitor an SCF not only in terms of its total energy but with respect to the estimated scf accuracy (probably logarithmic) since this is the best estimate of when the calculation will be done. Maybe you could draw a horizontal line at the convergence threshold. Thanks again for the useful software.
@ZGainsforth_gitlab Thank you for your input. I will try to implement what you suggested.
Hi, something else I would find useful when computing band structures is the ability to control the nbnd parameter.
Hi everyone! First of all, I want to express thank the development team. This programm is really great. I try to simulate the melting-crystallization process. How should I simulate the crystallization process after melting(using BOMD)? I mean, is there any way to save and use the final parameters from the melting simulation?
hi，everyone, i have one question, my computer has 2 cpu and each one has 18 cores and 36 threads, but in quantumvitas it only detects 16cores and 32 threads, why this happens? in addition, about the mpi and openmpi, how should I set the value for each one?
another problem, when after the projwfc calculation, the vitas can not open the bands-1, I don't know why, maybe it's a bug.
Hello. Program as quantumvitas is a good thing for newer users. The videos are very hepful. For this reason, why not start with a serie of examples but using quantumvitas. The idea is do examples from the begining to the end using this program.
If I found a bug....where I have to write my report? In the issues zone in Github?
Mohammad Moeen Hasan Raza
During a variable-cell structural optimization (“vc-relax”) I get the following error: _ Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor.
Please guide to solve this error
How to implement a custom optimization calculation. I wanna do optical band property calculation for graphene.
Mohammad Moeen Hasan Raza
It is a good program for simulation. When I run the program for calculating the phonon in the graphene sheet and finding the Raman they show an error. Please fix this bug the phonon code with paw and Raman or elop is not available yet. @quantumNerd
hi, can anyone suggest to me how to add a pseudopotential file in the library? I am trying to add for Ce for USPP type and fully relativistic.
will quantumVITAS read in a *.CIF file, or do I always have to specify coordinates by hand?
An easy way to get CIF structure into Vitas right now is is use atomsk (https://atomsk.univ-lille.fr) to convert cif to quantum espresso format. You can then cut and paste into the structure in Vitas.
Since I used this software as part of something I'm planning on publishing, I would like to be able to cite it. Right now I have Huang, H. (2020) https://quantumvitas.org. However, it may be worth writing up a submission for something like the Journal of Open Source Software: https://joss.theoj.org and then I can site that.
Hi, I am trying to load the "xyz" positions for a molecule but when I click on "Save" or "Preview" it does not save anything.
Hello! How are you all doing? I'm doing a molecular dynamics calculation (not the Car-Parrinello one). I'm using calculation = 'md' with ion_temperature = 'svr' , tempw = 300 , nraise = 1 in the card &IONS. The thing is that I'd like to analyse it with VMD (I wanna calculate the radial distribution function and stuff). Does anyone know how to extract the trayectories from the PW output in order to make it an appropriate format for VMD? Or knows another way to do this? Thanks in advanced!
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Hi everyone, I'm doing SCF for BiVO4 with HSE hybrid functional. Ecutwfc=50 Ry, Ecutrho=400 Ry and k-mesh 7x7x6, but I've got an errr that "change ecutfock". which value should I use in this situation? Please help me. Thank you