Vijay Kumar

6 Questions 8 Answers 0 Followers

Questions related from Vijay Kumar

How I can calculate the octahedral rotation and octahedral tilt angle in Monoclinic (Cc) Structure ?

I want to calculate the octahedral rotation and octahedral tilt angle for my doped BiFeO3. The structure was confirmed using Rietveld Refinement through Fullprof Software. I obtain the Fe-O-Fe...

09 April 2018 6,820 4 View

Is there any relation between- no. of CPU's, RAM, no. of Atoms in the supercell, and K-points for performing DFT on PC?

Hi, I am new to DFT and doing DFT calculation for my doped compounds using my PC having configuration of i3 (dual core with 4 Processors) with Physical RAM of 8 GB using Quantum Espresso in mpi. I...

05 December 2017 5,413 1 View

Why is the singular matrix problem observed when running the fullprof software PCR file?

While I am varying the parameters and runs the pcr file in fullprof I am observing the Singular matrix problem can anyone suggest me how to vary that parameter on which parameter this problem shown.

23 February 2015 9,355 11 View

What is the meaning of Warning Eclectic-view-ratio is TOO LOW (<4)? If there is no constraint could your intensity-affecting parameters be inaccurate?

During the refinement after varying some parameters warnings show in the SUM file of FULLPROF. What is meaning of this warning? Can you suggest what I should do?

13 February 2015 2,621 1 View

How can we identify the phase structure by seeing the XRD Pattern of XRD Data?

For going towards the Rietveld refinement we need to make the best PCR file that should follow that phase. But if we are synthesizing the new composition that is not available in the literature...

20 January 2015 7,781 5 View

What is profile matching method in Rietveld Refinement and how can I make a suitable PCR file?

I had started to learn rietveld refinement using fullprof software and there I come to know about the profile matching method. Can you guide me about this?

20 January 2015 7,606 6 View