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Is there a way to build nanoclusters?
Is there any tutorial showing how to calculate the optical properties of materials using quantum espresso?
Is there any recommended literatures to cite when I publish results from MATSQ CALPHAD?
I was doing a simulation of graphene sheet but I I couldn't calculate the stress per atom. How do I do that ?
Hi, Is there any easy way to fix certain selected atoms for DFT and MD simulations in MATSQ? If not, is there any plan to do it? For example, selecting atoms and type "f", and then atoms to be f...
Is there a way that I can upload my local QE output files and do the post data-processing work with this system?
If anyone working on the density of state for high entropy alloy. Please help me in the calculations
Please guide me to create the structure of C2N with the necessary data and coordinates.
someone was recommending to us to use the exchange-correlation potential of the b3lyp type for calculations. Are there pseudo-potentials for quantum espresso developed using this method?
From where I can get a Graphene structure to make nano-tubes???