20 Questions 18 Answers 0 Followers
Questions related from Dr K Ganga Prasad
Hi, I found the total partial density of states but I would like find the each atom partial phonon density of states with PWScf package. Thanks in advance.
28 August 2016 5,765 4 View
The procedure of calculation. Total energy vs strain The strain exist in the material, 1.The strain by stretch. 2.The strain by shear. 3.The strain by pressure. We have to vary the parameters...
29 December 2015 8,993 23 View
I attached the image of the fitted system. It's looks like I am very nearer to the solution but I am not. What parameters I have to change to get exact fitting in the EIS analyzer. Which...
04 September 2014 7,748 6 View
I am good at DOS, Band structure and phonon studies. I would like to extend my studies to Dielectric and Ferroelectric studies. How to find the polarization in the material?
16 August 2014 3,212 4 View
I was trying to fit the data but it's not working well. Could you give demo file for semicircular fitting? I am attaching the files related to Nyquist plot. Thank you.
05 August 2014 8,746 11 View
I extracted the values of capacitance by using the formula: M''=(epsilon_{0})/2C. What does it mean in the lower frequency region in my graph? Can modulus discriminate between the electrode...
02 June 2014 6,545 9 View
I am facing the problem of removing a floated image in latex. I attached my floated image, which packages I should use to remove the floated image? Thank you.
21 May 2014 3,478 6 View
Still the trails goes on, but I didn't get it.
17 May 2014 8,103 6 View
I am having a lot of trouble converting the files.
15 May 2014 3,205 11 View
What is the good software for nonlinear curve fitting rather than Excel and Origin?
07 May 2014 5,410 14 View
I would like to find the k-points for Monoclinic system. The path follows the trend like this G-Y-M-C-E-M1-A-X-G-Z-D......etc. In band structure calculations I have to give k points in this...
13 March 2014 7,210 25 View
I would like to find the band structure and I have to give the Brillouin Zone path, But How? Please suggest me any video lectures or PDF for this content.
03 March 2014 6,397 8 View
How it will effect the our spectrum?
30 January 2014 6,503 11 View
I found a phase transition while cooling the sample but I didn't get that transition while heating at 185 °C.How to understand this mechanism and what's going on.
17 January 2014 6,188 4 View
I have done some structure without doping. Recently I tried to add the atoms positions in MS but It's not working properly. A----0 0 0 B---0.5 0.5 0.5 C---0.5 0.5 0.5 O---0.5 0 0.5 O---0 0.5...
07 January 2014 5,327 2 View
I would like to understand the phonon spectrum using Raman and IR active modes. How would you determine the modes in spectrum?
09 December 2013 3,908 8 View
I am very confusing about reciprocal space. It does not exist but why we are using and what is the role of k-points in PwScf calculations.
04 December 2013 5,316 2 View
What is the meaning of the symbols of A1g,B1g,A1u,B2u,A1u,B2u....etc in specific point group like D4h? What does the indication of 1,u and g in the subscript?
01 December 2013 5,271 3 View
My structure is Orthorhombic with space group Pbcm or Pmc21. I need to find out the atoms positions for Pbcm or Pmc21. I have seen for same group different wyckoff positions in Bilbao...
11 November 2013 4,636 3 View
There are 232 space groups and 32 point groups. My crystal structure is orthorhombic with pbcn space group. Would you suggest any book or website to determine the space group of crystal structure...
17 October 2013 5,985 7 View
