I am a new learner of VASP.
For testing your caluclations ,i think you should calculated some properties that measured by experiment, such as mechanical properties, magnetic properties.
Dear Enamullah,
Please more explain your means?
I don't know what do you want clearly.
Dear Weiguang Chen, thank you very much for your suggestion...I followed...
Dear Jaafar Jalilian.. I did some of the intrinsic defects and pressure effect calculation using VASP code..
Thanks to both of you for your interest... :)
Now research fellow used it to prevent fungus in potato,may be potatoes gene effect.
02 August 2024 180 3 View
Please discuss someone told about fungus and allied others.
31 July 2024 3,372 3 View
Please note it
29 July 2024 4,920 3 View
https://www.cleanteqwater.com/resources/case-studies/gold-mine-australia/
29 July 2024 5,161 1 View
Cow dung manure is more powerful than artificial fertilizer.
19 July 2024 7,392 7 View
If the case of Irak is of December 2020 then i think I can suggest pl follow all the infection cause and death, already in our researchgate.
19 July 2024 3,356 2 View
Is this organic cow dung manure now important than artificial fertilizer.if good then why ?
19 July 2024 9,052 2 View
I have come to know one actor told publicly and media that was unable to attend marriage ceremony due to i was admitted in hospital of Mumbai.now negative so I am appeared again in front of...
17 July 2024 2,964 2 View
A group of students prefer frogs for dissection.
16 July 2024 4,848 1 View
If taken mice what benefits like humans will be available and human efficacy and mice?
16 July 2024 2,557 2 View
Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...
07 August 2024 486 5 View
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
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
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
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
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
Hello everyone, I am try to understand the differences interaction between insoluble and soluble polymers in water with metal ions and how theit charge density (of metal ions) affect the interaction.
29 July 2024 6,350 3 View
DOS version.
29 July 2024 6,064 1 View
Here, I have attached the UPS graph. I'm trying to calculate the DOS/DOVS from the UPS.
29 July 2024 4,971 1 View
How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?
27 July 2024 739 2 View