How to perform faster calculations with hybrid functionals (HSE, B3LYP) in VASP?

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Steps for Hardware Implementation of Max Log MAP Decoder simulated in MATLAB?

How to implement max Log MAP algorithm turbo decoder on FPGA? Simulation is done on MATLAB. What are the next steps to be followed? Do I need to use HDL Coder feature in MATLAB? Is it needed to...

07 January 2021 4,405 4 View

Puncturing Turbo codes using comm.TurboEncoder?

I am working on a Turbo encoder decoder system for DVB. Wanted to puncture turbo code in encoder. I am using comm.TurboEncoder object/function in Matlab. Is there an option or way to get punctured...

22 December 2020 5,069 2 View

Is there any website or online source to draw the architecture of the neural network ?

I have the details of the input, output, number of hidden nodes and number of hidden layers data. How can I draw the architecture of the neural network for my condition.

21 October 2020 6,648 1 View

How to model geosynthetics in stone column encasement (abaqus)?

I am using abaqus to model geosynthetic encased stone column (wished in-place). I am new to abaqus so how should I model geosynthetics in 3D and 2D (solid or shell or wire ) and can I get an idea...

17 September 2020 5,165 3 View

Is it possible to get the probable lattice structure of crystalline powder sample using miller indices (h, k, l values) and XRD data?

Hello everyone, presently, I am working on crystalline properties of some polymers with respect to their individual treatments using X-Ray Diffraction (XRD). Is there any software which can give...

08 September 2020 1,223 5 View

How to increase the yield of extracellular DNA in extraction process from water samples?

I am using 1% CTAB for extracellular DNA extraction, followed by isopropanol precipitation, phenol chloroform extraction, ethanol precipitation and wash. How can I increase my yield?

02 March 2020 7,947 3 View

How to fix the Open cv module error?

I am working on image segmentation using python open cv package but couldn't able to work with it because of error indicating "ModuleNotFoundError: No module named 'cv2'" and the same error is...

02 February 2020 928 4 View

How to compute stoichiometric mixture fraction for Sandia flame D?

It is given that stoichiometric mixture fraction for Sandia D flame(25%CH4+75%air in fuel jet) 0.351. It is a piloted flame. How stoichiometric mixture fraction is 0.351? Does anyone know how it...

01 February 2020 645 3 View

What type of PC calibrator should be used and does the Cutoff determination should be based on Positive control calibrator?

I'm trying to develop a chemi-luminescence based immunoassay for HIV antibody detection. For the purpose I'm using negative as well as positive control as a quality control. Currently, I'm using...

30 December 2019 2,589 3 View

Are there any papers from the IPSS or DoSMed Studies on Schizophrenia that have data on antipsychotic treatment?

21 November 2019 7,441 1 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How can we use a hybrid element in Abaqus Dynamic/Explicit for impressible materials?

Hi, all! How can we use a hybrid element in Abaqus Dynamic/Explicit for impressible materials? I have not find the choice for explicit element in Abaqus CAE. I am wondering whether it is possible...

25 February 2021 9,936 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

Can anyone suggest a numerical method to calculate perimeter of a contour in charge density contour maps?

Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...

04 February 2021 3,637 1 View

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 View

Why VASP MD Crashes with ALGO = Fast ?

Hi, I'm doing molecular dynamics on a 168 atoms system with a 20 A vacuum. To speed up my calculations, I set ALGO = Fast tag in INCAR, but surprisingly VASP crashes momentarily!. I have done a...

25 January 2021 9,876 3 View

Solving diffusion- reversible chemical reaction equation: How to solve both terms numerically?

I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...

24 January 2021 1,149 18 View

Doubt in DFT geometry preparation?

Hi all, I am trying to perform some ab inito DFT calculations using cp2k code. I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell...

20 January 2021 6,024 3 View