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    cheeng76
    @cheeng76
    Hi, I am trying to install the quantumVITAS program but when I do that I got the following error: Exception in thread "main" java.lang.NoClassDefFoundError: javafx/application/Application
    Could you help me, please?
    shigueru nagata
    @shigueru
    Hi cheeng76. Are you using jre1.8.0_261?
    I downloaded jre1.8.0_261 and it works. The java of the system doesn't work. I'm using debian 10 buster.
    cheeng76
    @cheeng76
    Hi, thank you for your answer. Yes, the same version, perhaps I do not know where exactly to place the JRE folder. Currently it is in the Home DIrectory.
    shigueru nagata
    @shigueru
    I created a directory in my HOME directory, the name is not important. home directory Inside put QuantumVITAS and JRE shigueru directory from my terminal I execute QuantumVITAS with the command /home/snt/shigueru/jre1.8.0_261/bin/java -jar /home/snt/shigueru/quantumVITAS/quantumVITAS-0.1.0.jar (remember to change your username).You can also create an alias in the bashrc file (in the HOME directory), my alias is vitas alias vitas then you only run vitas from the terminal or the alias you chose. vitas execute
    cheeng76
    @cheeng76
    Thank you very much. I am trying to develop a reaction with methane and a zeolite. I hope can go forward from now on.
    cheeng76
    @cheeng76
    I am sorry for too many questions, when I try to update QE path it does not give me to select the QE folder, just the option to open it. Should I do this in a different way?
    the same for the pseudopotentials library.
    QuantumNerd
    @quantumNerd
    Thank you for your question @cheeng76 . @shigueru thank you for answering. The error “ java.lang.NoClassDefFoundError: javafx/application/Application” most probably comes from the fact that openjdk, the open source java version coming with Linux system, does not contain the javafx GUI runtime that QuantumVITAS requires. Therefore, try to download java from https://www.java.com/ which is oracle java that contains javafx support.
    For details of how to install java, @shigueru gives a nice solution, or what I wrote here (basically the same thing) https://www.quantumvitas.org/quick-start/
    Rishikanta-27
    @Rishikanta-27
    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?
    QuantumNerd
    @quantumNerd
    @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".
    ZGainsforth
    @ZGainsforth_gitlab
    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.
    Souvik Biswas
    @souvikbiswasbme_gitlab
    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.
    Ungewöhnlich ~
    @Cheva__twitter
    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!
    QuantumNerd
    @quantumNerd
    @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.
    QuantumNerd
    @quantumNerd
    @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?
    1 reply
    ZGainsforth
    @ZGainsforth_gitlab
    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.
    QuantumNerd
    @quantumNerd
    @ZGainsforth_gitlab Thank you for your input. I will try to implement what you suggested.
    ZGainsforth
    @ZGainsforth_gitlab
    Hi, something else I would find useful when computing band structures is the ability to control the nbnd parameter.
    NmoRNamdirF
    @NamoRNamdirF
    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?
    HuiliangLi
    @HuiliangLi
    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?
    HuiliangLi
    @HuiliangLi
    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.
    Javier Gonzalez-Platas
    @jglezplatas
    Hello.
    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.
    Javier Gonzalez-Platas
    @jglezplatas
    If I found a bug....where I have to write my report? In the issues zone in Github?
    Mohammad Moeen Hasan Raza
    @mmhraza_twitter
    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
    @mmhraza_twitter
    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
    mangeshsd
    @mangeshsd
    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.