16 December 2017 1 9K Report

please I need a link or a document that explain the detailed steps on scf and dos input files. Also what are the command use to run scf, bands, band, DOS and convergence test. Thank you.

More Idris Muhammad Chiromawa's questions See All
Effect overheating egg on nutritional value and man's health ?

Effect of heating and nutritional value loss

17 June 2024 2,159 1 View

Relationship of community support with sustainable livelihood ?

Good afternoon from Philippines. Am working on community support as predictor to sustainable livelihood. Please help find studies starting 2022 to present. Thank you.

24 January 2024 3,973 1 View

MIP particles remain in suspension after centrifugation. Why?

I employed the precipitation method to synthesize my molecularly imprinted polymer. Despite attempting to centrifuge the particles at 4000 rpm for 20 minutes upon completion, the process proved...

22 December 2023 3,356 3 View

How to evaluate protein homology structure?

I had run homology modelling on unknown protein structure using I-Tasser and Robetta. Both are consensus that the mutation on the protein is at the loop part of the protein. However, the structure...

08 April 2023 8,415 1 View

How to define and input result of blood pressure parameters on spss?

How to define and input result of blood pressure parameters on spss. I have 7 variables tested under Systolic BP and 7 for diastolic BP.

12 March 2023 512 0 View

Why the spectrum for photocatalytic reaction of chlorpyrifos is being like this?

We used the commercial chlorpyrifos (liquid). The conditions were 4 ppm of chlorpyrifos (200ml of solution), 0.1 g of catalyst (doped-TiO2), duration time (4 hours), light source (xenon lamp). At...

06 March 2023 6,344 2 View

What is the simplest way to convert the protein concentration, gotten from BCA assay kit methodology into percentages?

I have an absorbance 566nm data, trying to see if there is any simpler way to convert those data into percentages, for example, at each working conditions what will be the percentage of protein...

11 August 2022 3,486 0 View

If the predicted model of homology protein is disobey Ramachandran plot, what is the next step to improve the model?

I had construct the protein model using three software, I-TASSER, Raptor-X and Swissmodel. But, none of them are fulfilled Ramachandran plot criteria. So, how to improve the model for the next...

16 June 2022 660 4 View

How can one determine oxygen non-stoichiometry for ABO3 perovskites using XPS?

How can one determine oxygen non-stoichiometry for ABO3 perovskites using XPS? Take for example, Ba0.5Sr0.5Co0.8Fe0.2O3-d. I will be glad if anyone could clearly and succinctly explain it. Thank...

11 June 2022 4,763 6 View

Where can I get an internalized stigma scale for hiv patients?

I am currently working on stigma and resilient towards people living with hiv aids for my thesis in my masters

03 May 2022 8,574 2 View

Similar questions and discussions
Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 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

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

AUX gas reading problem on QE with full MS and PRM method in one run?

Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...

06 August 2024 4,953 0 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

People weight in Oaxaca Blinder Decomposition on R?

Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...

04 August 2024 6,033 0 View

Some new emerging problems on application of RL for scheduling in IoT networks?

I have seen plenty of existing works on applied Reinforcement Learning (RL) policies for optimized scheduling in IoT networks including Q-learning, DQNs, and the newer ones including PPO for...

01 August 2024 8,754 2 View

How to perform EEG source analysis on each trial of data separately?

Hello Everyone I have a question about structure for connectivity analysis on sources. My goal: preprocess and cut data into trials create headmodels, using template MRI file perform source...

30 July 2024 2,744 1 View

How can I calculate formation energy using VASP-Ab-initio?

I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.

29 July 2024 8,248 2 View

How to add Cr parameter in autodock?

When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!

29 July 2024 488 0 View

Our partners will collect data and use cookies for ad personalization and measurement. Learn how we and our ad partner Google, collect and use data. Agree & close