How can I calculate the Deformation Potential with Wien2k ?

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I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 View

How much total RNA concentration to be extracted from sorted plasma cells from bone marrow of C57BL/6 mice for RT-PCR ?

i have sorted anti-NP specific plasma cells from bone marrow of C57BL/6 mice at certain times after immunization with variable counts and isolated total RNA using TRIZOL method for RT-PCR using...

05 August 2024 8,835 1 View

How can we use mobile apps for improving students' academic performance?

Mobile apps can be a powerful tool for enhancing academic performance, how can we use mobile apps for improving academic performance

04 August 2024 9,492 0 View

Is someone interested in testing some of our new Alluaudite compounds (Molybdate) in the fields of heterogeneous catalysis and photocatalysis?

We have an original Alluaudite-Molybdate we want to test for catalysis and photocatalysis applications.

04 August 2024 2,261 1 View

Has anyone used Jump 2 before?

Jump 2 is the 1st app scientifically developed to measure your jump height.

31 July 2024 8,194 0 View

Why applying a saved template of a bar chart in a different/new one doesn't take effect in SPSS?

Using SPSS, I made my edits in one bar chart — e.g., font type and size, hiding grid lines, and colours, namely: blue, orange, green, purple, and grey for 5 bars, respectively, etc. — and I saved...

29 July 2024 1,981 1 View

IHC profiler in image j software. has anyone used it to quantify nuclear DAB positivity?

Dear researchers. I tried using the IHC PROFILER in image j to quantify nuclear DAB staining. I followed the instructions in the original article by "Varghese F, Bukhari AB, Malhotra R, De A...

29 July 2024 2,229 0 View

While using the IHC PROFILER plugin in image j software, to quantify the epithelial cytoplasmic DAB staining do you crop remove the stromal tissue?

My question pertaining to the DAB staining in cytoplasm of human oral squamous cell carcinoma tissue. When quantifying the epithelial cancer cells do we have to crop remove the stromal tissue?...

29 July 2024 2,682 6 View

What is EPOC ?

Excess post-exercise oxygen consumption

16 July 2024 366 3 View

How calculate the conversion alph from tga analysis?

I read it Convert the y-axis from mass loss to degree of conversion (100-x)%. What if tga analysis have residual char, for example at mass loss% 27% Is it the same eqation to get conversion...

15 July 2024 4,218 1 View

why the wien2k code does not give the same results of calculating elastic properties when I repeat the same calculation?

29 June 2024 6,294 2 View

How I can calculate the formation energy in WIEN2k?

Hi to all I need a help in explaining how I can calculate the formation energy for a half Heusler compound using WIEN2k code

11 June 2024 964 4 View

Doping/Substitution of an element in QE?

Hello dear researchers, I hope you are doing well. I want to ask you a question. I have a unit cell with 24 atoms (4 A, 4 B and 16 X) and I want to substitute X atom by another atom (for example...

28 May 2024 5,571 5 View

Could you please guide me on obtaining klist_band for Triclinic and Monoclinic structures in WIEN2K?

As in the WIEN2K's SRC repository case.klist_band is available for hcp and fcc structures, Could you please guide me on obtaining klist for Triclinic and Monoclinic structures?

29 April 2024 9,306 0 View

I recently calculated the bandstructure of a material using WIEN2k. While the material is semiconductor, my calculation show metallic. Any advise?

I am working on ferrites materials. I could see gap, but the problem is that the conduction band minimum crossed the Fermi Level.

28 April 2024 5,199 5 View

Optimization of tetragonal structure ?

Hi all, What are the steps to optimizing a tetragonal structure using Wien2k code?

30 March 2024 9,205 0 View

When I saved a cif file from Vesta, is not supported in wien2k. what is the problem?

When I saved a CIF file from Vesta, it was not supported in Wien2k. Please, can someone help me?

12 February 2024 5,652 1 View

Nudged Elastic Band (NEB) calculation in WIEN2k ?

Hi How i can do the Nudged Elastic Band (NEB) calculation in WIEN2k ?

16 January 2024 1,360 0 View

Xcrysden crashes with error "(file "/usr/share/xcrysden/Tcl/xcInit.tcl" line 633)". Follow these steps to fix the same ?

My Xcrysden crashed and I was searching for the solutions. Finally, after several attempts I reached a solution of the same. Follow these steps if your xcrysden crashes with the error "(file...

11 January 2024 3,375 3 View

How can we calculate the Charge density difference in WIEN2k ?

i'm using wien2k code to calculate charge density diffrence .....how i can do that ......i need all steps that i have to do it ......thank you

18 December 2023 3,901 2 View