What would be the X-ray diffraction intensity of a ternary compound with one atom spatially fluctuating inside the octahedra?

If a ternary ABC2 compound with two sublattices, say BC4 and AC8, where B and C are at the center of tetrahedra and octahedra respectively, suppose if A atom is randomly fluctuating inside the AC8...

31 December 2019 2,130 4 View

How to run a cmpr file with synchrotron data in dat format?

While I am uploading dat file in CMPR software, I don't see any peak list in my index menu. So I am unable to continue further for peak indexing. How to solve this issue?

02 March 2017 5,413 1 View

What is the right procedure to carry out micro-absorption correction in Fullprof?

I would like to know how to do micro-absorption correction in Fullprof. Also, I want to know why this correction is required in XRD analysis. Please some experts clarify my question.

11 December 2016 8,198 0 View

How can I confirm valence change from high pressure XANES data?

I have to check if there is a mixed valence state to single valence transition under high pressure from XANES data

11 December 2016 2,205 2 View

I have a high pressure data on EXAFS and I am a beginner on this topic. How to start EXAFS data analysis?

10 November 2016 8,359 4 View

How to reduce the chi square value of XRD pattern if its initial value is too high (10^7) by profile matching method?

I have solved the lattice type and space group of high pressure phase of a thallium based ternary ABC2 type compound which crystallizes in orthorhombic structure. I tried to fit the high pressure...

04 May 2016 6,282 24 View

In Rietveld refinement using Fullprof, how to find the standard deviation?

General question

01 February 2015 6,939 3 View

Is there any possible way to distinguish between ETT and TPQT from high pressure XRD, Raman and resistivity studies?

ARPES study is the direct evidence for the topological insulating state. However, some of the trivial insulators can be transformed into non-trivial topological insulators by alloying, applying...

01 February 2015 8,716 4 View

should I refine occupancy of high pressure XRD data? If it so, can you please tell me how to refine it?

I am doing Rietveld refinement of high pressure data for a Thallium based ternary system. I am not sure about the refinement for the occupancy values of all the three atoms. Also I want to know is...

31 December 2014 8,023 6 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

How to calculate the Atomic Polar Tensor using DFT ?

Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...

17 February 2021 9,082 3 View

Access to supercomputer resources in India?

Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...

15 February 2021 8,264 3 View

Why we use feature normalization before using the Gaussian kernel in SVM?

Support vector machine

09 February 2021 6,405 3 View

Does Gaussian 09W software take too long to give a result if we have a large chemical structure ?

DFT - gaussviev - gaussian09W - HOMO - LUMO

08 February 2021 6,012 5 View

How to calculate enthalpy of formation of Polymers taking into account the terminal end groups?

I am trying to find methods for theoretical calculation of enthalpy of formation of Polymers. till now I have found the oligomeric method (Gaussian) which uses the extrapolation of results from...

05 February 2021 9,707 4 View

How to identify when a gaussian program is about terminate normally?

Dear all, I am trying to optimize a bimetallic complex using # opt=tight b3lyp/lanl2dz scf=qc geom=connectivity. The program is running for around 5 days but the size of the .chk remains same...

05 February 2021 8,721 3 View

I have started a gaussian calculations for DFT analysis of phytochemical, it is showing a error 2070?

I am doing optimization of a phytochemical but when i submitted the file for calculations it shows error 2070. Can anyone please tell me what does it mean? and what should i do to solve it. I have...

30 January 2021 7,932 1 View