Gaussian calculation of perovskite compound?

18 May 2020 0 9K Report

When I open a .Cif file of perovskite compound with Gview and launch Gaussian09 , the # 2070 error appear and the link dies soon after submitting my job. What is the solution to this problem?

Badges
Science topic

Similar topics
Chemistry
Chemicals
Solvents

More Zeroual Soria's questions See All

Combustion Efficiency and Modified Combustion Efficiency?

Anyone please tell me, What is the difference between Combustion Efficiency and Modified Combustion Efficiency? Thanks

01 June 2023 6,863 1 View

Any opinions about DNeasy PowerSoil HTP 96 Kit ?

I need to extract DNA of hundreds of soil samples for library preparation for Illumina Sequencing. In my lab people have been working with the DNeasy Power Soil Pro Kit (individual reactions). Now...

13 February 2023 7,401 2 View

What are the Data Normalization Methods for Fuzzy Numbers?

Currently I have completed the proposal of a data normalization method for Triangular Fuzzy Numbers (FTNs). However, I have not found any normalization methods applicable to FTNs that I can use as...

15 July 2021 9,590 4 View

How to compare data normalization techniques?

I am currently working on the development of a new data normalization technique, but although I have searched SCOPUS and Google Scholar I cannot find a simple way to compare the proposed technique...

15 July 2021 1,145 3 View

Calculation of Electrical properties with Gaussian09?

How to calculate the electrical proporties of an inorganic compound usig DFT methode with Gaussian09?

05 December 2019 3,818 3 View

What is the origin of the double structure - two peaks- in the UV-Visible spectra of ZnS nanoparticles?

what is the origin of the double structure - two peaks- in the UV-Visible spectra of ZnS nanoparticles?

17 March 2019 5,520 4 View

How can I prove that the adjacency matrix of a linear function is an identity matrix. Is it enough demonstrating a bijection?

I have a linear relation between a dependent and an independent variable (x and y). I need to prove that x and y are equivalent. To do that I have already considered two ways: 1-verifying...

26 February 2017 5,212 2 View

Is it possible to detect a particular disease by only analyzing a person's retina?

We're trying to determine if diagnosing a person with a particular disease is possible with a fundus image as a source.

26 February 2017 1,273 9 View

Does somebody know how to obtain with the determinant of a matrix, a mean value of a conjoint of indicators?

If I have more than 2 variables related to the services of many places, and it is assigned an evaluation to each variable for each place, how can get by a matrix, the result of the mean value of...

14 September 2015 3,143 2 View

Can somene recomend an antibody to label HSPG in mouse brain tissue?

I'm trying to set up immunofluorescence of various ECM components, and I've tried an antibody against Heparan Sulfate Proteoglycan (HSPG) which didn't work, even after harsh antigen...

21 January 2015 6,582 3 View

What is the ionic radius of Hydrogen anion? And how to know the exact ionic radii of the elements?

I'm trying to calculate the tolerance factors of the hydride perovskite and the value calculated by me and the reported values are contradictory. Need more clarity in using the correct ionic radii...

01 August 2024 2,614 1 View

I want to know where can i find n , k mesoporous peroviskite coefficients?

in this link refractiveindex.info i didnt find i work on a simulation comsol of mesoporous perovskite i want to know the properties optoelectric and n,k coff

09 June 2024 2,071 4 View

How do we find Raman's active mode in the Pna21 space group with the C2v Point group at PARTICULAR WAVE NUMBER?

for the Perovskite material

03 June 2024 1,027 1 View

Laser for perovskite module?

Hi, I'd like to know if someone knows about a company where I can buy an affordable laser-scriber for perovskite films and another thin film for the fabrication of modules. Many thanks,

31 May 2024 2,841 0 View

How measure tolerance factor of BaSrCaTiO3 perovskite?

for ABO3 if only A & B then we used t=rA+Ro/sqrt2(rB+rO) kindly explain for BaSrCaTiO3 ?

31 May 2024 2,036 0 View

Is it necessery to have all the layers of an all-inorganic perovskite solar cell is inorganic, or only the active layer should be all-inorganic?

What should the requirement be for an all-inorganic perovskite solar cell? What should be the nature of its layer? If we use any organic layer in an all-inorganic perovskite active material-based...

24 May 2024 3,354 2 View

How to parallelize "Phonon Dispersion" Calculation in QE v7.2?

I am trying to perform ph.x calculations on lead-halide perovskite primitive cell with `8 8 8` k points in scf calculation and `6 6 6` q -point grid. The calculation is computationally expensive...

12 May 2024 6,276 0 View

How to increase the short circuit current density (Jsc) in a Cs0.15FA0.85Pbi3 perovskite photodetector?

Hello guys, I am optimizing a perovskite photodetector device with the device structure ITO/PTAA/Cs0.15FA0.85PbI3/PCBM/BCP/Ag. PTAA (2 mg/mL): 5000 rpm/30 sec Perovskite (1.3 M): 1000 rpm/10...

10 May 2024 2,297 0 View

How the EQE of a p-i-n perovskite photodiode can increase with reverse bias?

In this article Interface engineering for gain perovskite photodetectors wit... shows under -5V, obtained EQE 140000%. How does EQE obtain over 100%, any equation related to this?

09 May 2024 8,171 0 View

What is the standard way of deposition of MoO3 and Ag by thermal evaporation?

Dear friends, I am trying to develop an efficient n-i-p structure device (perovskite, colloidal quantum dots, organic solar cell). Many researchers widely use MoO3 and Ag as metal electrodes in...

05 May 2024 8,813 4 View