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

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Can you help me to find over than 30 Cannabis plant derived molecules with IC50 ?

Hello, I am looking for a series of over 30 molecules derived from the cannabis plant with a specific biological activity and the IC50 values of all the molecules. Could you help me find this...

22 April 2024 9,460 0 View

Hello everyone. can anyone explain that what is selenium nanocomposites / nano selenium composite?

anyone working on nanomaterial can give guidance please.

14 January 2024 4,263 1 View

How to use GVAR Toolbox 2.0 to compute one-step-ahead GVAR forecasts?

I am an MSc Econ and Data Science student at University of Nottingham. I want to compute GVAR forecasts for my dissertation, and I am using the updated dataset which contains quarterly data from...

26 August 2023 2,110 0 View

What is the statistical method to determine the sample size for a pilot study screening for a parasite mutation in an infected population?

I want to study a prevalence of a resistance mutation in Ascaris parasites that was detected in Brazil. I looked into the literature, and no one has screened for this mutation before in my country...

01 June 2023 8,467 4 View

How do I deal with this error message in ANSYS FLUENT?

Any ANSYS FLUENT users here, please help me how do I deal with this error message in generating the surface mesh "Error at Node 0: tg-extract-baffles: wta[0](zone) [249]" . I am actually working...

06 April 2023 4,379 2 View

PyTFM for analyzing traction forces, clickpoint keeps crashing, any ways to address this issue ?

This is my first time working with the Anaconda and I specifically using Spyder to install the pyTFM package. I am struggling a lot with it, I am following the direction of...

27 March 2023 5,107 0 View

Regulation of STAT6 phosphorylation Tyr641?

Hello, Anyone has an idea how can pSTAT6 down regulation affect the mRNA expression. In some experiments we detected ~20% decrease in pSTAT6 Tyr641 at 30 min of stimulation and that reduction was...

03 January 2023 2,375 2 View

Would anyone be able to help me find the function "Match" and the package "matching" in R?

I am trying to do a matching on propensity score using R software and I find this command using Match : psmatch

31 July 2022 9,437 1 View

How to find the total number of tubes for a shell and tube heat exchanger?

Hello everybody, i hope you're doing well, please could you help me the question above using numerical calculations

26 July 2022 9,447 3 View

How to add multi bands NetCDF file to a map using geemap module?

I have already found a python script that uses geemap to add a netcdf file to a map. However, the netcdf that was tested with the script contained only 1 band. I want to apply it to a .nc file...

25 August 2021 9,880 3 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

What's the problem with installing boltztrap 1.2.5 in Wien2K and how it is solved?

Dear All, I tried installing boltztrap 1.2.5 that I had downloaded from Intrnet and making changes to the makefile, but this error kept coming up. What's the problem and how can I fix it please?...

12 December 2023 5,002 1 View