Endale Abebe Gudeta

11 Questions 28 Answers 0 Followers

Questions related from Endale Abebe Gudeta

How can I creat SIMULATED XRD pattern of a modeled crystal using X'Pert HighScore Pluse software?

I want to built a model crystal (if possible with strain) and then find its simulated XRD pattern using X'Pert HighScore plus software. I think this is possible but I don't know how to do it....

21 October 2023 6,292 4 View

Is there a mannual approach to find crystallite size distribution from XRD intensity profile?

I want to Identify the crystallite size distribution from XRD data, preferably without the use of software. Please suggest me any method. If the software is necessary I'm a user of X'Pert...

17 October 2023 9,864 5 View

How can i Identify heavy or light hole bands?

Dear all How can I identify light hole conduction band (LCB), light hole valence band (LVB), heavy hole conduction band (HCB) and heavy hole valence band (HVB) from a band structure obtained...

21 August 2021 6,049 6 View

How can I interpret an energy level that ovelap with both VBM and CBM in a band structure?

Dear All In the attached figure, which is a doped SnTe system, the Fermi level (Ef=10.123 eV) is found to cross the conduction band at the gamma point. It actually overlap with the highest...

03 October 2020 420 3 View

What should be the value of the total dipole moment of the CO2 molecule calculated by Quantum ESPRESSO?

I found the dipoles of CO2 calculated by Quantum ESPRESSO as : Computed dipole along edir(3) : Elec. dipole 0.3112 Ry au, 0.7909 Debye Ion. dipole...

02 May 2020 5,237 3 View

What software shall I use to build computer cluster? Do you know free software similar to OSCAR?

Dear All I am trying to build a computer cluster consisting of a master and some number of slave desktop computers, to increase the performance. I tried to use Open Source Cluster Application...

29 April 2020 5,557 2 View

How to know s-, p- and d-orbital contributions (QUANTITATIVELY) in band structure within QUANTUM ESPRESSO packege?

I want to know how to find the percentage contribution of the atomic orbitals to the electronic band structure (at the CBM and VBM). 1. I have tried this for an Si unit cell by running projwfc.x...

07 August 2019 2,262 10 View

Is it possible to find the Fermi energy with highest occupied and lowest unoccupied level from a single nscf caculation using quantum espresso?

Still know I am running this nscf calculation twice i.e.,once to find the energy gap (Eg) and another for the Fermi energy (Ef). But I wont to know if it is possible to get both from single...

25 May 2019 8,270 2 View

Shall all the three criteria (etot_conv_thr, forc_conv_thr, cell) be satisfied to finish the relaxation calculation in Quantum Espresso?

Dear Sir I'm beginner for Quantum Espresso? I conducted this calculation using Quantum Espresso, but I observed that the final total energy is more than the etot_conv_thr but the total force...

02 February 2019 4,213 6 View

What are the steps for Le Bail fit or Pawley fit, in X'Pert HighScor Plus?

I want to compare a Rietveld refined data with Le Bail fit or Pawley fit. But I don't know the steps for either Le Bail fit or Pawley fit. Please, let me know at least what different steps...

09 August 2018 973 2 View

In X'Pert HighScore Plus (v. 3.0) how can I get "menu Treatment > Profile Fit > Fit Profile > Heights Only"?

Trying to compare my Rietveld refinement's GOF with that of Pawley fit, I couldn't find the "Heights Only" tab by following "menu Treatment > Profile Fit > Fit a Profile > Heights Only"....

04 August 2018 1,807 0 View