Is there any script file in WIEN2k for optimization of various parameters, e.g., RKmax, K-mesh, Gmax?

Before starting SCF cycle for calculating energy or band structure its necessary to optimize the parameters e.g., RKmax, K-mesh, Gmax in WIEN2k as well as any DFT code. Is there any script file...

08 September 2018 2,307 3 View

What is the nearest neighbour distance and co-ordination number if all the neighbors stay at different distances in a lattice?

If in a lattice structure with lower symmetry, one atom is surrounded by atoms with different distances in the unit cell, what will be the the nearest neighbor distance and number of nearest...

06 July 2018 7,904 4 View

Is this possible that bulk modulus increases with pressure?

For any oxide material, is it possible that bulk modulus decreases,i.e., compressibility increases with increasing pressure? Is there any instance for that?

05 June 2018 5,012 3 View

What is the reason that much of the XRD peaks of a single phase match with theoretical pettern, but one peak does not match in intensity?

In ADXRD all the peaks are matching with theoretical pattern in peak positions. But one peak has intensity lower than the theoretical value. Others are matching as well. What may the reason behind...

01 February 2018 8,495 4 View

How is coordination no of any atom calculated for lower symmetry crystal structures?

For an oxide in orthorhombic structure, I can see 10 oxygen atoms are surrounding a metal atom, but the very atom is reported to be 7-coordinated. I can't understand how should I determine...

31 December 2017 9,645 3 View

What is the meaning of the numbers in .gsa file?

I convert an XRD data to a .gsa extension file and use it as input/ histogram of GSAS. But can't understand the numbers in the file. May anybody let me know what do the numbers mean?

09 October 2017 4,923 0 View

How may I understand reliability of my atomic position refinement using Rietveld method in GSAS physicswise (not mathematically)?

I am refining a synchrotron XRD data of oxide ceramic using Rietveld method in GSAS. After refining cell, profile parameters chi2 is 1.2. If I refine the atomic positions now will they be...

08 September 2017 9,373 4 View

How reliable are grain size, strain measurement from GSAS parameters or how to make the refinement for size, strain measurement reliable?

I use profile type 2 in GSAS for refinement of oxide ceramic material. Grain size and microstrain may be calculated from the profile parameters LX, LY respectively. I want to know how much...

08 September 2017 9,573 3 View

In Rietveld refinement what is the meaning of toggling of atomic position between 2 values?

I am refining a material with 3-atom formula by rietveld refinement method using GSAS. I am attempting to refine the atomic position of the lightest atom at the very last and seeing that the x,y,z...

08 September 2017 9,156 3 View

Does the pressure(-600 mmHg) affects pH?

When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...

03 March 2021 4,892 5 View

Why can't make aluminum nitride film successfully by use sputter?

We use reactive sputtering process to make aluminum nitride film, and want to make c-axis aluminum nitride film on a silicon substrate, but the crystal orientation cannot be seen with...

03 March 2021 7,975 3 View

Is there any test to determine the cardiovascular risk of patients with obesity? from the perspective of obesity?

We found tests to determine cardiovascular risk taking into account lipid profile, blood pressure, age, history of diabetes, other laboratories. But when weight is involved, there is a paradox. I...

02 March 2021 6,036 1 View

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02 March 2021 3,060 3 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

Sutter electrode holder leaking after applying positive pressure. How to fix?

I am using a Sutter electrode holder for my patch clamp experiments, but I'm having trouble keeping positive pressure inside my electrode due to a leak out of the back of the holder. I have added...

02 March 2021 5,829 1 View

What SPSS analysis should I run with one IV (with two levels) and two DVs?

Hi, I am trying to figure out which test would be most appropriate to run for the following question: Is there a difference in task blood pressure between smokers and non-smokers? There are two...

01 March 2021 8,235 2 View

How much pressure we can reduce at the outlet to avoid Reverse Flow?

I am simulating Heat Exchanger. I have tried and tested all the methods to resolve this issue from the internet like refining mesh, improving skewness and orthogonal quality ,extending outlet to...

01 March 2021 6,985 3 View

Issues with Permeabilization during Flow Cytometry?

Hello Everyone. Currently I am working to characterize macrophages in the myocardium after ischemia-reperfusion injury in rats. Due to the low total cell number isolated from rat hearts I can...

01 March 2021 3,867 3 View