If k.point optimization does not give the minimize energy and convergence graph.then what i can do?

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A.A i am a new researcher. please guide me about the p-type and n-type graph of band structure in wien2k

plz send the the band structure graph which shows the p-type or n-type conductivity.p-type and n-type conductivity of doping material graph

04 May 2017 3,603 6 View

How to develop investments in renewable energy sources?

08 August 2024 5,112 3 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

How to calculate effect size of AMCE (Average Marginal Component Effect) in Randomized Conjoint Experiment?

I am following Hainmueller, Hopkins, and Yamamoto's (2014) paper for my randomized conjoint experimental data analysis. The link to the paper is provided below. I received a comment from the...

02 August 2024 4,406 0 View

Is artifacts in XPS possible to build high deviation in binding energy larger than 5 eV??

Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...

30 July 2024 9,824 2 View

What is the relationship between protein structure and N or C terminal tagging choosing?

I want to do 2,3-butanediol dehydrogenase(BDH) enzyme purification to confirm its activity for 2,3-butanediol. Before that, I need to confirm which N or C terminal tagging is better for enzyme...

28 July 2024 366 3 View

Is there a database with onshore wind production for the wind farms in Portugal?

I am looking to predict some production for future onshore wind energy production in Portugal, is there any database with info of performances of the existing wind farms in the country? something...

28 July 2024 1,750 1 View

HAs anyone used TGA to find activation enegy of water evaporation?

I have different polymer solutions and I hypothesize that water molecules are retained based on the water-polymer interactions, so the amount of free water is less to intercat with drug tablet....

28 July 2024 9,545 6 View

How to conduct a sensitivity power analysis for Kendall's Tau?

Is there a straightforward way to conduct a sensitivity power analysis for a Kendall's Tau correlation? I was considering using the sensitivity setting and "Correlation: point biserial model" test...

28 July 2024 6,133 8 View

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 View

Can we eliminate the stress singularity at the tip of the crack by manipulating the elastic constants?

The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.

25 July 2024 9,976 3 View