GSAS II and Maud softwares are used to perform texture analysis. What is the extension file need to be added in the pcr file in Fullprof to carry out texture analysis?
Nor –Preferred orientation function type (chosen directly from editor of pcr file :edpcr file attached) like
Nor=0: parallel to the preferred orientation vector Pr1 Pr2 Pr3 specified in Line 11-2.
Nor=1 → Modified March's function
Manually editing as following....
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
0 7 1 -5 0 0 1 → (function type 0, 1 ...) ...
.
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
2 0 0 1.0 1.0 2.0 → (h k l as per texture)
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L
1.00000 0.00000
0.00 0.00 → (Refine Pref1 and/or Pref2 as per model...)
Further details in manual (pg: 54-55, 70...
Ashok Bhakar @Thank you so much Ashok. I will try and let you know if I have any further question
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...
23 January 2020 4,951 4 View
The electron-phonon coupling is very common in condensed matter physics. But I am not sure if the same phenomenon is allowed between lone pair of electrons and phonon?.
26 November 2019 515 4 View
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?
20 March 2017 4,144 1 View
I have to do a refinement on EXAFS data. Can anyone help me on how to start EXAFS analysis and what is the best software for this.
16 November 2016 3,388 3 View
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...
12 May 2016 6,555 23 View
In order to calculate the binding energy between protein and DNA, i run g_mmpbsa for my protein-DNA complex and i got big energy value number (-17894.45 kcal/mol). But i think the energy values...
18 November 2015 3,127 3 View
Can anyone help me to run do_x3DNA (part of 3DNA tool) for GROMACS 5 trajectory files? I have installed it in a server, and run the command, and its showing segmentation error, so anyone who is...
22 February 2015 6,600 3 View
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...
03 February 2015 3,942 3 View
Is there any reading materials on case studies methodology. How to analyse multiple case studies?
23 December 2012 9,160 11 View
One of the papers I read by Toby, where (title of the paper was "R factors in Rietveld analysis: How good is good enough?"), he tells us that to get good chi square value, you must have low Rwp,...
17 July 2024 9,668 4 View
I am new to Fullprof and trying to perform a Rietvied analysis of a rare-earth zirconate sample. I was informed that one of the parameters to evaluate whether the results are acceptable is by...
10 July 2024 5,827 1 View
Hi, my research involves in ZnO synthesis. I have performed rietveld refinement of my samples and obtain a good fit using Fullprof suite software. However to obtain the crystallite size, the IRF...
07 July 2024 3,526 3 View
In many papers, they have given the atomic position, lattice parameters, bond length, bond angle etc. values with (). what is the value of inside the bracket? If it is error bar how to find in...
13 June 2024 7,607 2 View
I am trying to refine my data in full prof and my chi2 is 0,834E11 and everytime i try to refine the data the plot deviates further from the actual data and the chi2 doesnt change. The first image...
02 June 2024 5,805 5 View
Which file format of GSAS 2 will be supported by Origin?
24 May 2024 4,754 1 View
I have synthesized strontium based hydroxy-apatite by co-precipitation process. i have done the rietveld refinement of it. The problem is its chi-square is not less than 2, even though I have...
10 May 2024 2,566 5 View
When I refine my XRD data in GSAS software, the GOF value of my data comes out to be more than 4.
08 May 2024 6,956 2 View
When I refined my XRD data by using GSAS software, the GOF value always came out at more than 4. My material is an O3-type layered transition metal oxide cathode material.
08 May 2024 7,387 3 View
how we can calculate Rp Rwp and Rexp values from GSAS software
21 April 2024 8,310 4 View