Could you please guide me how to install and run Quantum Expresso to perform structural optimization?

30 June 2025 0 3K Report

I am looking to understand the complete procedure for installing and running Quantum Expresso ,particularly for performing structural optimization of a molecule. Kindly provide detailed steps including input file preparation and how to interpret the output. Your guidance will be greatly appreciated.

Badges
Science topic

More Madhuri Shah's questions See All

Can we mark 'EFL Learners shifting from general digital to AI technologies' as technological transition?

After COVID-19 it has seen that EFL learners technological affiliation has raised. In addition, in the post-COVID period learners started to engage AI technologies like ChatGPT while learning...

08 August 2024 8,964 4 View

How to generate a citation of my paper from ResearchGate?

How we can cite the papers from ResearchGate. I am trying to create citations for this article, Quantum Machine Learning Algorithms for Optimization Problems: Theory, Implementation, and...

08 August 2024 6,690 3 View

Does Anyone have expertise in in vitro transcription and RNA pull down assay?

I am currently working on LncRNA; to know the lncRNA-protein interactions I want to do RNA pull down assay, so I need to design primers with T7 promoter. I need assistance in this regard.

07 August 2024 6,622 1 View

How to fix background error in rietveld refinement of one XRD peak using GSAS-II?

I want to refine one XRD peak of my in-situ xrd but the background is never working good which ultimately fails the refinement. How to refine and adjust the background using GSAS-II

05 August 2024 5,291 2 View

How can I add own Henry coefficients in Aspen Plus?

Hi, i would like to simulate an absorption process in Aspen Plus. I want to use the NRTL model und would like to add some individual Henry coefficients. Is that possible and how?

05 August 2024 2,333 2 View

Why might the impedance values for DI water and 0.1X PBS buffer solution exhibit a decreasing and increasing trend, respectively over time (HP 4194A)?

Hello everyone, I'm encountering an issue with my electrochemical impedance spectroscopy (EIS) measurements and would appreciate some insights. Experimental Setup: Electrodes: Gold interdigitated...

05 August 2024 3,783 2 View

Can usage of AI tools like chat GPT in research work is recommendable ?

AI tools like ChatGPT can enhance research work significantly when used responsibly and in conjunction with thorough human oversight.

05 August 2024 1,842 3 View

Usage of internal standards in LC-MS/MS analysis?

Have you ever seen a LC-MS/MS method uses both internal standards and external standards (in matrix matching purpose) but the concentrations of internal standards are outside the calibration curve...

05 August 2024 3,084 6 View

ANY free software for reconstructing neurons in the microscopic image?

Hi everyone, I am working on brain slices for visualizing a protein in the soma and dendrites, using a fluorescence tag. However, I need a tool (not paid) for reconstruction of the whole neuron,...

04 August 2024 4,725 2 View

How effective is the Citi Bloc standard basket in enhancing the accuracy and comparability of international construction cost assessments?

Citi BLOC Standard Basket Definitions: A standardized unit representing a fixed basket of construction materials, labor, and equipment costs priced in various cities. Purpose: To create a common...

04 August 2024 8,997 1 View

Using OBD technique i am trying to measure laser induced shockwaves velocity i found that at start velocity increases and then decay?

i am unable to interpret why its increases in start as shown in figure

11 August 2024 2,179 1 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 interpret the data without the need of solving it manually?

How can I interpret the data gathered without solving?

03 August 2024 9,054 3 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

Why only alpha wave of brain are found in some patients?

I have found an EEG where only alpha waves are present. Beta waves are not found in active patients. What interpretations ?

26 July 2024 4,741 1 View

How to interpret results of AST for Pseudomonas aeruginosa?

While doing AST for Pseudomonas aeruginosa, after incubation, no zone of inhibition observed in the plate near the well. wells surrounded by bacterial growth, when the same plate observed under UV...

25 July 2024 9,229 1 View

Does anyone know the scoring and interpretation for Psychological Birth Order Inventory (PBOI) of White Campbell?

Hi, I am currently a upcoming 4th year student who is need of your help as I couldn't find any accessible file for the manual scoring and interpretation for the PBOI - White Campbell. My group and...

23 July 2024 2,269 1 View

Can you please interprete this analysis?

This is a analysis on IHC scoring of WNVs and USUV performed with culex pipiens

22 July 2024 1,880 0 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

Correct statistical approach for a hermit crab shell exchange experiment?

Hello, I'm planning a shell exchanging experiment with two marine, hermit crab species inside of a tank. I only have one tank available for this experiment. I plan on running 30-40 shell...

20 July 2024 5,676 3 View