Band structure of ScF3?

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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 1,766 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 1,790 4 View

Boltztrap Code for thermal Expansion?

I am calculating thermal properties in a crystal, i have managed to calculate thermal conductivity, electrical conductivity and seebeck coefficients at varying chemical potentials, how Do i...

05 June 2017 4,712 3 View

Calculating e-v. dat ising phonopy code?

I Am to calculate thermal properties and i Need a volume energy relationship. Am using pwscf. Anyone that can assist me overcome this? Most tuitorials Are VASP inclined.

05 June 2017 8,162 1 View

Thermal conductivity, thermal expansion and thermal resistivity.?

Could you please assist me differentiate the above, more so in insulators. Is there a relationship between thermal expansion and thermal conductivity? eg, one being an inverse of the other?

04 May 2017 2,056 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 4,766 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 10,136 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 3,473 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 1,661 0 View

Exchange Correlations/Pseudopotentials?

Am in search of exchange correlations/pseudopotentials for the latest discovered elements like 113,114,117 and 118....... any leads? Quantum espresso webpage lacks this elements...any site that...

10 November 2016 10,183 1 View

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 View

Hello Everyone ! I'm looking for a good journal to publish my manuscript with low publication cost?

I am Looking for a Science Journal with good impact factor and low publication cost to publish a review paper. Your suggestions would be appreciated.

06 August 2024 6,796 3 View

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...

06 August 2024 1,896 1 View

How effective is the Citi Bloc standard basket in enhancing the accuracy and comparability of international construction cost assessments?

Citi BLOC Standard Basket Definitions: A standardized unit representing a fixed basket of construction materials, labor, and equipment costs priced in various cities. Purpose: To create a common...

04 August 2024 8,997 1 View

Any idea about 'International Research Journal of commerce , arts and science? Is it a UGC listed journal?

Any idea about 'International Research Journal of commerce , arts and science? Is it a UGC listed journal? Kindly advice

04 August 2024 7,367 3 View

Are authors sowing for scientific Journals to be reaping the benefits? We are charged for publication but we offer free peer review services, why?

As authors and academic writers, we usually prepare our manuscript using our own resources. We submit these manuscripts to scientific Journals for peer review and publication sometimes at a fee....

03 August 2024 7,304 2 View

Is it true that science is leaving the era of mathematics and entering the era of matrix mechanics?

We assume this to be true. Science leaves the era of mathematics and enters the era of matrix mechanics and the turning point is the discovery of numerical statistical theory called Cairo...

31 July 2024 3,900 2 View

Posthoc test lettering in JAMOVI?

Does anyone know of a module for the JAMOVI software that is capable of generating mean separations using the classic letters based on post hoc results (e.g., Tukey test)? If, as I believe, such...

31 July 2024 3,333 4 View

May I know the exact Quartile of the journal- Advanced Engineering Materials (Wiley) for material science category?

In some data sources it has been grouped in Q1 and some shows it is Q2.

29 July 2024 4,227 2 View

What are the important scholarly articles related to 'Use of Likert Scale in social science research' ?

The Likert scale is a commonly used measurement tool in social science research to assess people's attitudes, opinions, or perceptions. The social science students still have difficulty selecting...

25 July 2024 7,535 1 View

Federico Brivio

Well, I think we need to know which software you are using, and the script. One of the most used software is vasp, whom instruction are found here:

http://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure

If you want to go Open Source and Free:

https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software

Jan-Martin Wagner

Have a look at http://www1.cfi.lu.lv/teor/publications/2016/2016_19.pdf for previous results on this topic.

James Sifuna

Thank you very much .....i did the work well and managed.