Yambo on Optical properties?

I get this type of error when runing bulk silicon. But when i run the 2D and 3D examples on the YAMBO examples, I manage successfully. Why? /\ \ /\ \\ _ \ /"\_/`\/\ `\ /\ _`\ \ `\`\\/"/ \...

07 August 2018 1,486 0 View

BoltzTraP error after substitutional doping?

Hello all, I am trying to generate the the .intrans file after 2% doping but i cant. I get the following error. Why? Traceback (most recent call last): File...

06 July 2018 1,433 4 View

Boltztrap Code for thermal Expansion?

05 June 2017 4,507 3 View

Thermal conductivity, thermal expansion and thermal resistivity.?

04 May 2017 1,900 3 View

Enthalpy vs Pressure?

when I plot the Enthalpy vs pressure graphs for different phases, is it a must that they cross each other?? is that the only way of testing phase transition? I have my graph but they aren't...

02 March 2017 4,620 0 View

ERROR ON script?

Hello everyone, I am running a calculation on Quantum Espresso and am getting the error below, what could be the problem? This run was terminated on: 16:27:35...

11 December 2016 3,249 0 View

Can thermo_pw calculate the elastic properties os solids?

I am using thermo_pw for murnaghan fit but if i try the same to elastic constants calculations, it fails? why? what is the best environment it should work in?

11 December 2016 9,919 0 View

VC_relax or relax?

Could someone give an explation on VC_relax and relax. Am using Q.E. computer code when do we use each? Consider a unit cell and later on a dopped super cell.

11 December 2016 1,447 0 View

Exchange Correlations/Pseudopotentials?

10 November 2016 10,028 1 View

Band structure of ScF3?

09 October 2016 680 3 View

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

03 March 2021 8,272 1 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 3 View

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 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

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

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 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 calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View