I'm calculating DFT of some molecules and want to view the value of spin density like this
Does anyone know how to plot it?
You should be able to do an UHF/UKS calculation, and then your log file should have a column that has the spin densities on each atom specified.
Hello, Can anyone provide me with the absorption coefficient of methane gas at 7.7 um? Any reference?
06 August 2024 980 5 View
Hello everyone! I am currently exploring the performance of large models in understanding knowledge in specific domains, and attempting to construct a knowledge framework similar to what...
05 August 2024 5,729 2 View
Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity? What is the acceptable percentage of error (regardless of the metric)? Could you suggest...
03 August 2024 5,358 0 View
need to open an account to upload my published papers
01 August 2024 9,255 1 View
All plants are green but some of these plants becomes yellow. I did not found any reason. Please help me to find out the real problem.
01 August 2024 589 4 View
I am using a Bruker 600M solid-state NMR spectrometer with a Micro 2.5 microimaging system. The test sample is a tube of 1M LiCl aqueous solution, and the nucleus detected is 1H. I am trying to...
01 August 2024 9,227 1 View
Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...
30 July 2024 9,824 2 View
N=6 Comparing pre and post test likert scale responses. Participants are mix of practicing & preservice teachers.
30 July 2024 7,233 4 View
Hello, I'm trying to measure the conductivity of semiconductor films but since I don't have a commercial four point probe set up I would like to build one on my own in my lab. I have generators,...
30 July 2024 906 2 View
Can an analytical method's limit of quantification (LOQ) be outside its linear dynamic range, or is it always required to be within it? Please provide a thorough explanation supported by verified...
29 July 2024 7,198 9 View
I did PR spin coating on trench structure. I used AZ P4620 PR and the thickness or PR is around 11um. The substrate is Si. And my trench structure depth is 141um(negative way). Even though I...
08 August 2024 2,298 0 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 am currently using CASTEP version 2020. When I want to run optical properties calculations with spin-orbit coupling(SOC), I encounter the following error in a pop-up window before the job gets...
02 August 2024 2,890 0 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