How to perform convergence tests with respect to k-mesh size and E-cut using VASP?

More Sajjad Izadpanah's questions See All

Do you think can be any Uranium bearing rocks in Eastern part of Iran and western part of Afghanistan?

I want to know more about Uranium ore deposits in world.

11 August 2024 6,719 0 View

Do you think can be any diamond bearing rocks in Eastern part of Iran and western part of Afghanistan?

I want to know more about diamond ore deposits in world.

11 August 2024 2,167 1 View

What is the difference between mathematical R^4 space and physical 4D unit space?

We assume that the difference is huge and that it is not possible to compare the two spaces. The R^4 mathematical space considers time as an external controller and the space itself is immobile in...

10 August 2024 6,676 14 View

If Banks do not provide credit facility, what are the options available for FPOs and impact on producer’s income?

10 August 2024 8,197 5 View

What are a “Farmers Producer Organization” (FPO) and its essential features?

10 August 2024 476 5 View

Controlling for pupil light reflex when analyzing pupil size time course?

I used eye tracking to examine how participants from two different populations (A and B) react to an image. Participants in population A exhibit larger pupil sizes over time, but they also have...

10 August 2024 3,229 0 View

Strugglling with m6A dot blot any suugesstion ?

I have been doing the m6A dot blot for a while with no improvement, I am extracting the RNA, and I can see the dots although the three biological replicas give a different reading on the memberan...

10 August 2024 8,537 5 View

Do interactions between biosphere, carbon cycle, & water cycle impact global warming & interaction between atmosphere & hydrosphere?

How do interactions between the biosphere, the carbon cycle, and the water cycle impact global warming and interaction between the atmosphere and the hydrosphere?

09 August 2024 3,290 2 View

How to get moment output in Abaqus Standart?

I have input a moment load in module load Abaqus, i put my moment load on the node surface (using reference point). I have define moment in history output and make a set for moment too. But the...

08 August 2024 4,831 4 View

How is energy cycled through the Earth's climate system and how do matter cycle and energy flow through the rock cycle?

08 August 2024 8,160 0 View

VASP recognize my insulating alloy structure as not insulating?

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

How to build a heterostructure of two materials having different space group?

How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?

27 July 2024 739 2 View

Reason for discontinuities in my Band structure?

Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...

25 July 2024 2,919 11 View

How to Select the most suitable machine learning algorithm depending on the characteristics of the given dataset ?

I'm working on a project that involves analyzing a new dataset, and I'm at the stage of selecting the most appropriate machine learning algorithm. The dataset consists of both numerical and...

22 July 2024 6,097 7 View

Is it possible to run the AIMD within a system using virtual crystal approximation (VCA)?

I want to study the thermal properties of a mixed system which is constructed by virtual crystal approximation in VASP. When I try to run the ab initio Molecular Dynamics of this system in VASP, I...

19 July 2024 6,568 3 View

Franklin M. Fisher (1983) Disequilibrium Foundations of Equilibrium Economics. How is it estimated now? How is it related SMD results?

Fisher studied if there is an out-of-equilibrium process that rapidly converges to some equilibrium points. He claims that Hahn process has a Lyapounof function and therefore convergent to an...

15 July 2024 1,460 4 View

Is it appropriate to apply the COSMIN guidelines for evaluating the quality of tools used to assess acute postoperative pain?

Hi, I'm a graduate student, college of nursing, chungnam national university in Daejeon. The topic of my thesis is "Quality Assessment of Tools for Evaluating Acute Postoperative Pain." I have...

10 July 2024 3,048 1 View

How to perform band structure calculation of a bulk, nonmagnetic superconductor with spin-orbit coupling using vasp?

I'm new to VASP and I'm trying to calculate the band structure of a bulk, nonmagnetic superconductor with a tetragonal crystal structure. I'm including spin-orbit coupling (SOC) in my...

09 July 2024 5,641 3 View

Hybrid functional with meta-GGA in VASP?

Long story short, the VASP manual delineates that the metal-GGA could be utilized for hybrid functional with appropriate Fock operator using AEXX tag. However, there are no explicit notifications...

07 July 2024 2,713 3 View

Warning: convergence tolerance of 1.000000e-06 not reached?

Hola a todos, Me gustaría realizar una consulta con relación al mensaje de advertencia que se muestra en la imagen anexada. Es un mensaje que aparece al inicializar la solución de una simulación...

05 July 2024 974 4 View

Pooja Vyas

Sajjad Izadpanah https://icme.hpc.msstate.edu/mediawiki/images/d/d2/LS14_VASP.pdf may help you.

Anjna Devi

Follow the book "Computational material Science" by June Gunn Lee...it may help you.

Martin Baeker

The book by Sholl and Steckel is also very good for beginners.

Domoina Holiharimanana

Sajjad Izadpanah This may help you:

http://dannyvanpoucke.be/vasp-tutor-convergence-testing-en/