How can we calculate the Charge density difference in WIEN2k ?

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Smartpls4 factor loading and convergent validity?

Factor loading is more than 0.92 also ave and cr are more than 0.95? Is this acceptable? If it's not i tried to delete items but the more i delete the more factor loading is higher! how can i...

20 June 2024 3,345 4 View

Why anova and T-test in spss are not significant?

Results show that these tests are not significant in every personal and functional data even though logically there is difference! I have gender (male, female) Position (3 choices) Experience (4...

07 May 2024 9,047 3 View

Nudged Elastic Band (NEB) calculation in WIEN2k ?

Hi How i can do the Nudged Elastic Band (NEB) calculation in WIEN2k ?

16 January 2024 1,360 0 View

How can urban planning and land-use policies be adapted to minimize geotechnical vulnerabilities to inundation?

Certainly, addressing the issue of inundation, especially in relation to geotechnical aspects, involves understanding the subsurface conditions and the behavior of soil and rock formations

07 December 2023 9,171 3 View

How can geotechnical engineering practices be adapted to minimize environmental impact?

soil stabilization,drainage systems.....

31 October 2023 5,607 2 View

How can we prepare data to run a multi factor Avona?

how can we confirm that the multi factor Anova is the wright statistical analysis to choose? if it is how can we prepare data to run the test?

20 September 2023 3,656 1 View

How to save quantum espresso output files in xsf format with xcrysden by using the command line or a script instead of the GUI?

I have more than 200 output quantum espresso files that I would like to convert to xsf format using xcrysden. The use of the graphical interface would be cumbersome, then I need the command or a...

05 June 2023 6,361 0 View

How to prepare a BSA stock solution ?

how to prepare a BSA stock solution, then how to dilute it to 10%? and sould i dilute it in PBS or water ?

17 July 2022 9,457 4 View

What does the electron trap mean ?

What does the electron trap mean and what is its benefit for photocatalytic reactions ?

20 May 2022 5,158 3 View

How to model correctly the Bond between steel bars and concrete?

I'm working on a reinforced concrete beam model.

10 August 2021 4,446 11 View

Is changing the medium during the experiment overestimate the results?

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

Is it possible to plot the atom-projected band structure using GPAW?

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

Should I include H atom into C3N5 when i am doing DFT modelling?

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

How to use Density Functional Theory to calculate carrier mobilities of solid system?

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

How can I calculate formation energy using VASP-Ab-initio?

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

How to explain the different interaction between soluble and insoluble polymer in water?

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

Hi there, someone has the SeinFit software for windows because I cannot download it?

DOS version.

29 July 2024 6,064 1 View

There is possible way to calculate experimental DOS from the UPS spectrum of the material. How to calculate the DOS from UPS?

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

For anyone that works with Human Aortic Smooth Muscle Cells(HASMCs), what seeding density do you use when plating?

I am struggling to find a seeding density that will allow my cells to not aggregate together. Anything helps!

24 July 2024 3,460 1 View

Why am I observing very high Temperature and Pressure Increase using NPT Ensemble?

Hello everyone, I am running DFT with CP2K software at 1200 K, 1 bar with a periodic system of 64 Al atoms + 2 CO2 atoms. However, I am seeing my temperature slowly increase to >4000 K and my...

22 July 2024 3,177 0 View