DFT- B3LYP calculations of functionalized cellulose monomer ?

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I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 View

Why Do TDS and EC Increase with Larger Wastewater Volumes, While BOD and COD Decrease?

I have carried out MFC experiments on three different volumes, 50, 500 and 1000 mL of wastewater. Results after MFC treatment shows that TDS and EC are more in larger volumes of water i.e. TDS and...

09 August 2024 9,621 0 View

How to set the environment variable for incorporating the GD3 dispersion in G16 for performing calculations using the OPBE functional?

I have incorporated the dispersion effect for the OPBE functional by specifying the S6, SR6 and S8 parameters for GD3 in Gaussian G09 package. For this purpose, I have defined the environment...

05 August 2024 1,494 2 View

How prion can cause disease?

how is prion can cause disease

01 August 2024 250 1 View

Has anyone used Jump 2 before?

Jump 2 is the 1st app scientifically developed to measure your jump height.

31 July 2024 8,194 0 View

Help on understanding the implementation of Mori Tanaka method on MATLAB?

I am new to Micromechanics and having similar problem with understanding the implementation of the formula's. I would appreciate if anyone can guide me on how to go about getting a scalar value...

30 July 2024 969 0 View

I need a reliable source or an example supported by excel sheet to understand Fuzzy Vikor?

27 July 2024 5,916 1 View

What are the most PROBLEMS of HYBRID nanofluid in oil industry ?

explain your idea

23 July 2024 1,197 0 View

Can anybody provide me the Matlab code to plot the attached picture (Time-Frequency Domain), please?

Time-Frequency Domain

19 July 2024 8,031 2 View

"Hello, I am trying to find public datasets containing FTIR spectra of blood samples (both healthy and disease-related)?

These datasets will be used in the training of machine learning algorithms. Does anyone know any available data?"

17 July 2024 6,519 3 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 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

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View

Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...

04 August 2024 8,125 3 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

The Optimal Experimental Approach for Gene Function Analysis?

What is the most suitable experimental setting to understand the consequences of a particular gene: (1) targeted degradation of the specific transcription factor (TF) of the gene, followed by...

04 August 2024 6,265 1 View

Inquiry on Maximum Nucleic Acid Volume for 2.5 mL Liposome Solution?

I am currently working on a project involving liposomes and need to determine the maximum volume of siRNA that can be added to a 2.5 mL liposome solution with a total lipid concentration of 10...

30 July 2024 6,420 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

Prasanta Bandyopadhyay

Ahmed Fouzi Tarchoun Sir,

I think I can help you. For the first querry, No I have not. For the second querry i have to ask a few things.

Which software do you use for it?

Number of atoms of your calculation.

This is a big structure indeed. Okay here what you can do,

Install Avogadro or molden to draw the input.

If you have Linux OS, you have variety of options. GAMESS, PSI4. Psi4 is easy to install and rapidly growing user community. You need a rather good internet connection to install it.

I am providing a link by which you can see the installation procedure.

Happy computation.

https://youtu.be/sTkCL37A64E

Ahmed Fouzi Tarchoun

Dear Prasanta Bandyopadhyay

thank you for your help