Sir I have learned quantum espresso from your videos. These are very helpful. I have two requests: 1. Plz give a tutorial for NEB using some other materials (e.g 2d CrI3 or other 2d materials) not Si. So that we can understand it properly 2. Also plz upload a tutorial on berry phase calculation (again some 2d materials) . Polarization with electric in multiferroic materials
Thank you so much for your great efforts for us. I have some queries 1) How to import .CIF and .XYZ file format to QuantumVITAS? 2) How to create a complex structures such as doped materials (e.g. Cd embedded MoS2 or others), defect-rich materials and heterojunction in QuantumVITAS or Are there any other software for graphical structure formation that allow importing structure to QV for simulation. 3) How to perform NEB for dissociation reactions (e.g. water dissociation) or surface reactions (e.g. peroxide generation)? PLEASE suggest and upload relevant videos. Thank you so much
Amazing contribution. Thank you so much. Could you please help me? I am unable access the quantumVITAS quick start, help me in downloading the pseudopotential libraries included Linux version of QuantumVITAS software?
Hi, thank you for your great contribution. One question though, how do i open/import a .cif file or .xyz file into the software? I have constructed a molecule in Python and need to run DFT using QE. The molecule is large (graphene-based molecule), therefore i can't construct it in this software. Thank you.
Hi sir, "Exception in thread "main" java.lang.NoClassDefFoundError: javafx/application/Application" i am getting this error please help me to rectify this
Hi QuanumNerd, First, thanks a lot for making such a wonderful tool available for everyone. Second, do you think in adding wannier90 to QuantumVitas? It would be amazing to have QE + wannier90 in your software. Best
Such an amazing contribution! Looking forward for more updates !
Sir
I have learned quantum espresso from your videos. These are very helpful.
I have two requests:
1. Plz give a tutorial for NEB using some other materials (e.g 2d CrI3 or other 2d materials) not Si. So that we can understand it properly
2. Also plz upload a tutorial on berry phase calculation (again some 2d materials) . Polarization with electric in multiferroic materials
Great work! Thank you for your hard work for putting it together!
Thank you so much.
Wonderful work.
Спасибо огромное!!!
Thank you so much for the great content.
can you add the function that read the cif or xyz file?
Thank you so much for your great efforts for us.
I have some queries
1) How to import .CIF and .XYZ file format to QuantumVITAS?
2) How to create a complex structures such as doped materials (e.g. Cd embedded MoS2 or others), defect-rich materials and heterojunction in QuantumVITAS or Are there any other software for graphical structure formation that allow importing structure to QV for simulation.
3) How to perform NEB for dissociation reactions (e.g. water dissociation) or surface reactions (e.g. peroxide generation)?
PLEASE suggest and upload relevant videos.
Thank you so much
Great Work. Please add .cif or .xyz import functions.
Superb work.
Please try to add different exchange-correlation functionals like meta-GGA, hybrid, etc...
Many thanks !
Amazing contribution. Thank you so much. Could you please help me? I am unable access the quantumVITAS quick start, help me in downloading the pseudopotential libraries included Linux version of QuantumVITAS software?
Please upload a video for NEB calculations
Thank you so much 🥺
It's indeed a great work! Can you please guide me how to calculate effective mass in QuantumVITAS?
Thank you so much for this video. Can you please tell how will I find out structural properties like bond length and bond angle??
Thank you so much. Could you please make a tutorial for Li-ion diffusion in LIB materials e.g. LiFePO4
I want to calculate Real and Imaginary parts of the absorption spectrum ie. nk data using it. Is possible?
Hi, thank you for your great contribution. One question though, how do i open/import a .cif file or .xyz file into the software? I have constructed a molecule in Python and need to run DFT using QE. The molecule is large (graphene-based molecule), therefore i can't construct it in this software. Thank you.
It is fabulous simulation package. I have to worry about how to extract the optimized geometry, band energy structure and DOS. So I can publish it.
Thank you so much..
Can you add piezoelectric properties?
Another question how I use the customized calculation in quantum VITAS package.
I try to repeat DOS and Bands calculations for Si, and I get no dos and gnu files. How can I solve this problem?
How to export Band diagram to jpeg
I want to ask, could this program help me to predict the reaction mechanism for chlorination of a particular alloy, says Cu-Co alloy?
I have a question, i always compile quantum espresso with the flag -Ofast Is there any problem with that?
Hi sir, "Exception in thread "main" java.lang.NoClassDefFoundError: javafx/application/Application" i am getting this error please help me to rectify this
How can we save the dos figure ?
Hi QuanumNerd,
First, thanks a lot for making such a wonderful tool available for everyone.
Second, do you think in adding wannier90 to QuantumVitas? It would be amazing to have QE + wannier90 in your software.
Best
Please add (undo) and (mpirun)
The program should warn you and let you save before closing
some one have the .x file of one spinel cristall conteined Fe Co
Add asmr in title for mor views