Trying to calculate the density of C60 molecule using VASP. But I am not sure how and what all extensions/packages will be required. Can someone please guide me....
Thank you in advance.
Vaisala BL-view software provides 3 boundary layer heights using the data obtained from ceilometer. I am slightly confused, which height amongst those is the mixing height?
31 December 2017 7,597 2 View
Any particular website by NOAA or NASA that can provide the thermal images of the cities? Thank you in advance.
11 December 2017 5,531 3 View
Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...
07 August 2024 486 5 View
I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...
07 August 2024 2,283 2 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.
29 July 2024 8,248 2 View
Hello everyone, I am try to understand the differences interaction between insoluble and soluble polymers in water with metal ions and how theit charge density (of metal ions) affect the interaction.
29 July 2024 6,350 3 View
DOS version.
29 July 2024 6,064 1 View
Here, I have attached the UPS graph. I'm trying to calculate the DOS/DOVS from the UPS.
29 July 2024 4,971 1 View
How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?
27 July 2024 739 2 View