What things should be take into account, when building structure for CASTEP calculations in material Studio?

More Ibrahim Khan's questions See All

Can we predict the impact factor of a journal in advance?

Let suppose we want to know the possible impact factor of any journal, is it possible to do so? Or not

11 December 2019 5,764 4 View

Find Excel sheet lust of ISI Journals Impact factors 2016- 2017?

05 June 2018 7,278 0 View

How Can We determined that the specific Journal is in top 20%?

I have asked to determined the ranking of my journal for a position. Can anyone kindly help in this regard, that how can we calculate that whether the journal we published in top 20% or not? Regards

10 November 2017 3,218 0 View

Band bending from Mott-Schottky (MS) plot for composite nanostructure?

Dear Friends I need your kind comments that in case of ternary composite, if the flat band values in MS plot changes from one value to other lets say -0.24 V (for pure) to -0.18 V (for binary...

09 October 2017 5,430 6 View

How to build structure of graphitic carbon nitrite in material studio?

Dear Friends need your small stepwise assistance in building the structure of carbon nitride in the materail studio.

07 August 2017 7,111 0 View

What is the relationship between Dye adsorption and its degradation in photodegradation studies?

Dear Professors, I need to know that whether there is a direct or inverse relation in adsorption of dye on the surface of catalyst and degradation. I will be thankful if you kindly provide your...

06 July 2017 1,519 7 View

Photoelectrochemical PEC water splitting

Dear Researchers what is the highest benchmarks which are achieved from the PEC water splitting? I mean the highest photocurrent density, solar to hydrogen efficiency etc.

05 June 2017 3,032 4 View

How can i make Nanowires in Material studio?

Dear Professors and Friends, I need to make Nanowires of metals and metal oxide as part of my PhD work, so kindly guide me if you know anything about this. Especially in material studio, The...

01 February 2016 2,753 1 View

Any of you Run the CASTEP job from material studio by using your own laptop?

Dear Professors and friends, I have Core i7 laptop, so can i run CASTEP job by it or not directly from material studio 7.0? As I tried once for energy determination of graphene layer and my window...

31 December 2015 1,679 1 View

Dear Professors! How can we calculate HOMO-LUMO from experimental Analysis?

I need to learn that how can i calculate HOMO-LUMO from experimental spectrum. I know to calculate it theortically.

31 December 2015 9,854 0 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

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

How to fix errors in my heat transfer steel structure with reinforced concrete slab model Abaqus?

I have modelled a steel structure using beam elements in Abaqus and attached to this structure reinforced concrete slab. The analysis that I am making is heat transfer of the structure. The...

07 August 2024 1,028 0 View

How to understand this crystallographic phenomenon of low temperature crystals in zeolite?

During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...

06 August 2024 726 3 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

Conjugation of PEG-Amine to an Amino Acid Using EDC?

I am attempting to conjugate PEG to an amino acid at the C-terminus, for the purposes of producing nanoparticles. I have been told that PEG modified with amine groups can be used for this purpose,...

31 July 2024 2,033 1 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

Why Powder XRD is performed after cruhsing a crystal if Single Crystal XRD analysis of the same crystal has been performed already ?

What information we can get from PXRD analysis other than from SCXRD analysis of a crystal ?

30 July 2024 6,261 4 View

Inquiry on Maximum Nucleic Acid Volume for 2.5 mL Liposome Solution?

I am currently working on a project involving liposomes and need to determine the maximum volume of siRNA that can be added to a 2.5 mL liposome solution with a total lipid concentration of 10...

30 July 2024 6,420 1 View

How to know the b axis of a single crystal?

How to apply magnetic field parallel to b axis of any crystal

29 July 2024 4,083 2 View

Ibrahim Khan

WOW Prof OttO, Realy impressed from your detailed Answer. God bless you. Thank you very very much

Xiaoquan (Chris) Sun

Agree with Otto, reading through those document is like studying simulation throughly.

Jd Vacey

Dr Khan

Here is a link that helped me in the Past Maybe will be of use to you.

http://www-users.york.ac.uk/~mijp1/teaching/grad_FPMM/practical_classes/MS_CASTEP_guide.pdf