Band gap energy using HSE06 in material studio/castem?

Nawzad A. Abdulkareem @Nawzad-Abdulkareem

29 April 2023 0 4K Report

Hello everyone

I am trying to calculate band gap energy of cubic perovskite material, I am HSE06 hybrid function in CASTEP module in material studio installed on 64 Gb RAM but it seems that the memory is not enough, any suggestion ?

Best regards

Badges
Science topic

More Nawzad A. Abdulkareem's questions See All

What are the existing structures of two-fold fuzzy set and the limitations of the theory?

I know that the basic operators of fuzzy sets were studied on the two fold fuzzy set, but can not find further properties that were studied in the two fold fuzzy set

17 November 2023 4,203 0 View

Parallelization on QuantumESPRESSO?

Hello everybody I am working with QuantumESPRESSO on a cluster HPC, I am trying to do optimization calculation of a system of 40 atoms with k-mesh 12 12 12, I am running 5 nodes, each node has 24...

12 October 2023 8,857 0 View

Is there any relation between between CMC of surfactant and the mildness of it?

Just wondering to see is there any correlation with CMC of surfactant and its mildness

01 August 2022 785 5 View

Can i use Ba2+ as divalent cation in modeling halide perovskite?

In modeling halide perovskite for photovoltaic application, the three component ions which are organic mono-cation, divalent metal and halide ion. Is there any rationale behind it why no one has...

10 May 2022 651 0 View

I'm looking for Osteoporosis dexa scan dataset ,can you help me please ?

i'm PhD student and i'm looking for Osteoporosis dexa scan dataset ,can you help me please ?

09 December 2021 5,940 3 View

Why value of modal significance of first 10 modes are above 0.98 for designed metasurface antenna ?

The result of CMA of metasurface antenna is attached, It shows the modal significance values of the first 10 modes, which are above 0.98 over the frequency range 3-6.5 GHz. Is it possible to say...

17 November 2021 8,588 0 View

Why usually FEKO program is more preferred for characteristic mode analysis of antennas ?

Many researchers use the FEKO program for characteristic mode analysis instead of CST microwave studio. Is it related to the numerical technique on which the program is based? or there are other...

09 August 2021 3,954 6 View

What is the best method for purification of organic compounds rather than column chromatography??

explanation of the method

10 June 2021 574 11 View

Please someone should help me on how to experimentally determination of refractive index and extinction coefficient of solar cell absorbing layer ?

deterination of refractive index and extinction coefficient of solar cell absorbing layer

19 April 2021 6,993 3 View

Why modal significance of designed metasurface antenna constant as shown in the figure ?

I designed the metasurface antenna C band and X band applications. it provides very wide bandwidth with more than 10 dB gain . I used characteristic mode analysis (CMA) in CST. the result provided...

03 August 2020 5,501 2 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

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

Can't spin-orbit coupling(SOC) be included in optical properties calculation in CASTEP?

I am currently using CASTEP version 2020. When I want to run optical properties calculations with spin-orbit coupling(SOC), I encounter the following error in a pop-up window before the job gets...

02 August 2024 2,890 0 View

¿Are oxygen vacancies in semiconductors capable to change the band gap?

Dear all! Oxygen vacancies do raise negatively the Fermi level by increasing the negative charge in the semiconductor crystal structure. In the case of n-type semiconductors, I wonder if this...

30 July 2024 8,339 2 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

How to prediction 2D to 3D aptamer?

Hello, I have a little problem. Well, right now I only have the DNA aptamer sequence. I went to see the 2D model form with DNA folding. After that, I used RNA Composer to simulate in 3D and used...

30 July 2024 6,794 0 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

Why in 2D image created by discovery studio 2021, the halogens appear as alkyl group?

In my molecule there is Chloro group at 2-position of phenyl ring, but in 2D image it appears as methyl showing no interaction.

28 July 2024 734 0 View

Reason for discontinuities in my Band structure?

Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...

25 July 2024 2,920 11 View