Quantum espresso structure modelling

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Which SAR dataset to use for generating coherency matrix and performing target decomposition (Description) ?

Working on chandrayaan-2 DFSAR data, there are three datasets available: 1) Slant range image data product: The slant range complex image file. Each pixel is represented by two 4-byte floating...

02 March 2021 8,481 3 View

How to design a boost converter for a mppt controller?

I have a doubt on how to select the inductor and capacitor value when I want to implement MPPT controller. This is because we always take a maximum output voltage and current but in this case, we...

28 February 2021 3,637 2 View

How to identify what type of fillers are in a polymer?

Hello everyone, I have some PHAs blended with fillers and nucleating agents, yet I don't know what kind of fillers or nucleating agents. The producer has shut down and there's no way to get in...

24 February 2021 1,356 8 View

How to calculate refractive index (n and kvalue) against energy (in eV) data for alloyed nanomaterials through Independent Phase Approximation method?

Suggest me the method or some other software to calculate the above said data for nanoparticles.

21 February 2021 3,350 7 View

How to find the air side pressure drop in a spiral fin tube bundle cross flow heat exchanger?

How to find the air side pressure drop in a spiral fin cross flow heat exchanger? The pressure difference at the inlet and outlet is very low compared to the experimental results, which I...

18 February 2021 1,109 2 View

Any methods to train a neural network with random (stochastic) and non-measurable variable?

Dear scholars, I was wondering if there are any scientific methods to train a neural network or ANFIS when one of the input variables is stochastic (random) and more importantly non-measurable?...

17 February 2021 1,909 3 View

What is best technique to quantify necrotic cell death of specific cell populations?

I currently using FACS (Aurora Cytek) to quantify necrotic Gr1+ cell death from the spleens of immune competent mice. I target Gr1+ cells in the spleens of tumor-bearing mice using a photodynamic...

08 February 2021 733 6 View

Can I modify vermiculite or perlite by adding nutrients to control a certain situation?

I need to assimilate a determining condition for the plant. However, I need to ask you if it is possible to change the properties and concentration of plant nutrients in this material like perlite...

04 February 2021 8,616 11 View

How to generate MATLAB code from ANFIS model?

Dear scholars, I was wondering how can I generate MATLAB code of an ANFIS (FIS) model? I need to integrate my ANFIS (FIS)/Fuzzy logic system into another MATLAB code to render optimizations. Do...

04 February 2021 6,098 4 View

How to perform analysis on Chandrayaan-2 DFSAR data using MATLAB or other languages like python?

Kindly suggest any libraries/Books/platforms/tutorials for the same.

04 February 2021 1,708 2 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

How to visualise pathways from a phosphoproteomics dataset?

I am looking for something similar than Ingenuity Pathway Analysis (IPA) in which I can enter the proteins differentially phosphorylated and I can visualise the pathways these proteins are...

21 February 2021 8,923 4 View

How to predict the reaction pathway for electro organic synthesis?

Can anyone recommend some any software/models available that can predict substance reactivities and the reaction yield under a specific set of reaction conditions process and proposing pathways to...

17 February 2021 2,383 3 View

How complex systems physics/statistical mechanics would be helpful for particle physics & Networking?

Recently, I've been selected for an ICTP program named Physics of Complex Systems. But, I have a keen interest in Particle Physics & Quantum networks. As statistical mechanics involved in...

11 February 2021 699 3 View

Reason for "reading bands namelist error" in band structure calculation in quantum espresso?

At first, I did the scf run then nscf run followed by another run with calculation set to "bands'. And finally, using command bands.x < example.in > example.out to post-process the data, I...

10 February 2021 7,970 2 View

3D visualization of MRI images on a web browser?

Hello, would you have recommendations for the best technical solution (open code) to ensure 3D visualization of MRI slice images on a web browser? A solution that will allow users to rotate the...

10 February 2021 6,299 1 View

Does anyone have a stack of images of action potentials or abnormal brain scans?

I need a stack of black and white .jpeg/.tiff/.jpg/.png images across time of either action potentials, neurons firing, or brain scans (comparing disease and normal brain, disease progression,...

09 February 2021 2,648 3 View

How to calculate the acceleration/velocity of different molecules in an MD Simulation?

Hi, If I am performing an MD Simulation in which the two groups/molecules are moving in a direction on applying a force on the system, how would I calculate the velocities/acceleration of the two?...

08 February 2021 9,525 4 View

Vipul Kumar Ambasta

Dear Merve Özcan ,

Please use Xcrysden software to visualize the optimized structure. You can save the structure as .xsf file, which can be converted to .cif using VESTA.

Please note that Xcrysden is available on LINUX, however VESTA is available on Windows.

However, both softwares are available as open source software.

Please let me know if further help is required.

Best Wishes

Vipul

Merve Özcan

Vipul Kumar Ambasta thanks for your suggestion. i mean that i can use the VESTA in windows

VESTA can be used in Windows, but please note that to visualize Optimised structure, Xcrysden should be used.

Please let me know, if further help is required.

Best wishes