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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 combine yolo with Faster R-CNN?

I want a model that is balanced with accuracy or speed, faster rcnn has high accuracy while yolo have fast speed. i am thinking to combine them to get a hybrid model to achieve both speed and accuracy

02 August 2024 3,104 0 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

What should be the sample container for the hydrothermal reaction in a microwave reactor at 180 °C for 10 min at the heating rate of 5 °C per minute?

Suggest one of them 1. Teflon-lined stainless steel autoclave: 2. Alumina (Al2O3) ceramic container

30 July 2024 7,326 1 View

Addition of EDTA during the synthesis of copper nanoparticles to prevent it from being oxidized?

I've attempted to use this method to synthesize copper nanoparticles. Copper nanoparticles can be synthesised using a variety of precursor materials. CuSO4, distilled water, NaOH, and EDTA are...

28 July 2024 8,027 3 View

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

27 July 2024 5,916 1 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

Why did the authors extrapolate a phenotype that they experimentally proved in one bacterial strain across the whole genus of the organism?

I aim to be as skeptical as possible regarding whether a pair of orthologous genes results in the same phenotype in their different but related bacterial organisms under similar environmental...

05 August 2024 6,787 4 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

Does the delta function actually make sense to use on point particles?

The delta function seems produce logical contradictions when analyzed on a fundamental level. I would be curious if anyone else agrees.

31 July 2024 10,109 3 View

How to find a reaction is reversible or irreversible in CV? How to know the number of electrons transfer?

My screen printed electrode CV is given here. For Nerstean one electron reaction the delta E value should be close to 57 mV and ration of Ic/Ia should be close to 1. I did CV of my screen printed...

30 July 2024 4,671 3 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

Please investigate the effect of temperature and strain rate of hot deformation and the formation of delta ferrite in martensitic stainless steel 410?

25 July 2024 9,408 0 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