How to convert a file from xyz format to cif format?

How to convert a file from xyz format to cif format?

03 April 2018 626 3 View

How to confirm the result of Fe-nano crystal, calculated from wien2k (DFT) ?

03 April 2016 9,935 11 View

Can anyone provide the structure of Fullerene molecule, benzene and carbon nano-tube for WIEN2K?

Can anyone provide the structure of Fullerene molecule, benzene and carbon nano tube for WIEN2K?

09 October 2014 2,382 2 View

What is the reason for negative Fermi Energy in thin film?

In all bulk calculation the ground state Fermi energy is positive within FP-LAPW method (WIEN2K). Surprisingly, the Fermi energy for thin film is negative. What is the reason for negative Fermi...

08 September 2014 7,303 4 View

How can I calculate the NMR chemical shift?

Has anyone calculate the NMR shifts using WIEN2K code?

06 July 2014 3,356 5 View

Why did the mBJ potential did not increase the band gap in HfNiSn and ZrNiSn (c=1.31210)?

I have calculated the energy band gap of half-Heusler compounds HfNiSn and ZrNiSn (space group F43m) within GGA and TB-mBJ. In most of the previous reports the band gaps are increased with the...

06 July 2014 4,182 0 View

I am concerned about the band gap of transition metal based compounds. My question is which is preferable to study them with LDA+U or mBJ?

Heusler compounds.

09 October 2013 3,839 7 View

Looking for Materials with high thermal expansion coefficient and high temperature resistance?

03 March 2021 8,272 1 View

How to code open-ended questions in SPSS?

Hello all, In SPSS I am going to code 2 open-ended questions. I have already read all the answers and I made a list of the most important categories to which I can code the answers. This question...

02 March 2021 1,757 4 View

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

What are anisotropic electrical and optical properties of a semiconductor due to?

In some materials, properties such as band gap, thermal conductivity differ along different crystallographic axes. What are the basics?

01 March 2021 1,923 3 View

Joint behaviour in Abaqus is not captured well?

I am working on roof joint and trying to simulate the behaviour in Abaqus. I am successful in running the model but the final graph does not follow the experimental curve in the negative direction...

01 March 2021 6,661 3 View

1 nm thick MgO thin-film to be deposited on Si wafer using thermal evaporation. What will be the optimum deposition conditions?

Favourable conditions of base pressure, rate of deposition. Also, by which characterisation technique to be used to verify the thickness of the deposited film.

28 February 2021 3,640 3 View

How to eliminate Steady state error from Reinforcement learning genetic algorithm code?

The following code (see 1st 2 images attached) is used to produce PID controller values that are designed to control the system (G). The code finds the PID controller values (noted as k) by using...

28 February 2021 6,560 14 View

How to modify Johnson cook equation in ABAQUS?

I wanted to add an extra parameter to the existing Johnson cook equation in the ABAQUS simulation. How to add those extra parameters. Ref: A modified Johnson-Cook material model with strain...

28 February 2021 4,841 3 View

How can we simulate an hyperelastic-viscoelastic behavor with Ansys APDL?

I am working on modeling and simulation of biomecanical material behaviour, I have succeded on simulating skin using anisotropic hyperelastic material, on APDL and in our lab's finite element...

28 February 2021 552 3 View

How to find the right number of integration points in second order 3d finite elements?

I am familiar with finite element simulations and numerical schemes like the Gauss Legendre quadrature. I also know that the Gauss integration yields exact values for polynomials up to degree 2n-1...

27 February 2021 6,818 3 View