How to calculate DOS for metallic glass?

More Przemyslaw Dziegielewski's questions See All

How to rotate EBSD data in TSL OIM ?

In the context of EBSD data rotation in TSL OIM software, after performing a scan with the sample aligned in RD out-of-plane, TD horizontal, and ND vertical orientation (See right image in...

22 February 2024 3,464 4 View

High cytokine secretion by untreated PBMCs. Cause?

Problem: Cells produce high amounts of IL6 followed by TNF and lower concentrations of IL10 within just hours from cell culture start point regardless of stimulation status (LPS vs. non-treated)....

28 August 2023 964 1 View

Which scaling method in DEM is the best?

Hi, currently I'm working on modelling the viscoplastic behaviour of solid materials by using the discrete element method. I want to use the scaling method to improve the computational time. Do...

09 March 2023 9,815 6 View

Is it possible to perform cannonical correlation analysis (CCA) with two sets of binary variables?

If the answer of the above question is negative, could you please recomend an analysis for that? Thank you in advance! Przemyslaw

05 February 2023 5,912 4 View

Is it possible to measure the "back stress" via compressive loading-unloading-reloading test?

Is it possibile to measure the "back stress" via compressive loading-unloading-reloading (LUR) test? I found numerous publications where back stress is measured using tension LUR test.

28 May 2021 7,173 3 View

Where can I find RoM MoCap sequences?

Dear All, I have some idea on testing the MoCap across the mocap labs. Therefore, I am looking for normal human range-of-motion sequences from different MoCap studios at best Vicon Blade 53 marker...

27 March 2021 5,078 3 View

False positives in statistical outlier detecting when there are no outliers, how?

I have real life data (time series), there might occur distortion occasionally which is to be detected. The detection itself is simple, i have some difference from a predicted values, of which...

17 January 2021 4,115 3 View

Is there a keyword in Gaussian 09 for leaving/getting just converged structures in scan job output file?

I want to get just the converged structures in every point of my scans, instead of getting a lot of points that are not converged and just mess up plots. I know how to manually remove these...

01 September 2020 2,343 5 View

Quantitative determination of allicin by spectrophotometry - how to do this?

I would like to use spectrophotometric method to quantitative determination of allicin in garlic extracts. I tried method by Han et al. (A spectrophotometric method for quantitative determination...

11 March 2020 8,519 3 View

Quantitative determination of allicin by spectrophotometry - how to do this?

I would like to use spectrophotometric method to quantitative determination of allicin in garlic extracts. I tried method by Han et al. (A spectrophotometric method for quantitative...

05 March 2020 3,694 0 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

Some new emerging problems on application of RL for scheduling in IoT networks?

I have seen plenty of existing works on applied Reinforcement Learning (RL) policies for optimized scheduling in IoT networks including Q-learning, DQNs, and the newer ones including PPO for...

01 August 2024 8,754 2 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

What are needed modules for an IoT waterlevel monitoring system?

I want to know the modules needed for an IoT project for water level monitoring

27 July 2024 1,502 3 View

Samir G Pandya

Dear Przemyslaw Dziegielewski,

To calculate DOS for metallic glass you can use following softwares:

01. Reverse Monte Carlo Modelling (RMCA) software.

02. DAWN software.

03. NISA FEM software.

04. LAMMPS software.

05. WinFAX software.

I hope I have answered your question.

With Best Wishes,

Samir G. Pandya

Przemyslaw Dziegielewski

Dear Samir G Pandya ,

thank you for you answer. I didn't to precise, I think about electronic density of states. So far, I use Quantum Espresso but scf's calculations impose a serious limit on the number of atoms.