How to resolve the error arising in AIMD calculations in VASP for Ti doped CaO?

More Poonam Mehra's questions See All

Which electrolyte would be suitable for cyclic voltametric study of mild acidic organic compounds?

I used TBAPF6 electrolyte for CV study but it generated anion of my compound. Please suggest me which electrolyte would be suitable for cyclic voltametric study of mild acidic organic compounds?

11 March 2024 1,116 4 View

How to interpret within subject effects in two way multivariate Anova?

Greetings, I am final year BSc.(H) Psychology. I used two-way, repeated measures ANOVA for a 2x2(time x intervention) pre and post-test model for my study. Now, within-subject effects of time and...

08 February 2024 9,469 3 View

What solvent and binder should be used to prepare the slurry for Na-ion battery electrode using electrospunned NBTO3 as active material?

Tried to use PVDF with NMP and DMF but slurry couldn't be prepared.

15 January 2024 5,790 0 View

Can you suggest sustainable methods for the recovery of lithium from lithium ion batteries ?

I have studied biological approach as a good sustainable methods. Is it good ? Can you suggest some more methods that is environmental friendly ?

19 December 2023 2,071 0 View

Can anyone suggest some of the interesting nanoparticles found in nature ?

The definition of "interesting" can vary. Nanoparticles are a natural occurrence that has existed long before humans. They are generated through various natural processes, including combustion,...

01 December 2023 5,474 3 View

Is it feasible to eliminate the potential harm while still retaining the desirable effects by utilizing a substance ?

For Example: Nano-silver, these particles serve as antibacterial and antifungal agents for industrial purposes, in water treatment. Nanosilver destroys microbes primarily by releasing silver ions...

19 November 2023 7,883 1 View

Can we use the self-assembly property of nanoparticles in the gaseous state ?

Like- If I want to protect my gas produced in a reaction to react with any other substance and by using its self-assembly property to reassemble itself when it interacts with others, so the amount...

18 November 2023 3,154 1 View

Can you suggest methods to synthesize nanoparticles in an eco-friendly way?

Like- I have done various projects during my undergradation, including synthesizing Silver magnetic nanoparticles using potato extract and Gold nanoparticles using neem and tea extract. For...

16 November 2023 573 3 View

Which type of enrichment method is best for RNA sequencing (mRNA capture or Ribo depletion)?

I want to know about the best method for RNA sequencing- mRNA capture or Ribo depletion.

10 October 2023 8,697 1 View

How to design a 2D photonic crystal based bandgap material on CST?

What are steps involved to design a 2D photonic crystal based bandgap material on CST

01 March 2023 7,172 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 2,920 11 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 6,569 3 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

How to calculate Raman Spectra using VASP?

Is there any specific method to calculate raman spectra using vasp?

10 June 2024 872 1 View

How to plot LDOS against distance (Ang) instead of energy?

I am using VASP and vaspkit to plot Local Density of States. I am trying to see the LDOS difference in different position of the structure. How to plot LDOS against distance (Ang) instead of...

10 June 2024 9,014 1 View

Does LORBIT tag affect final energy(E0) when optimizing structure?

When I optimize the structure, there is a difference in energy with and without LORBIT tags under exactly the same conditions. Does anyone know why there is this difference?

06 June 2024 8,887 2 View

How to solve this error messeage,Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8?

Hi everyone, I am doing a VASP calculation, (convergence) and I encounter the error code "Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8". I do not know how to solve it. INCAR: ALGO...

03 June 2024 9,276 2 View

Mohammad Saeed Bahramy

It could be due to the initial velocities given to the atoms in POSCAR. Run the calculations using a POSCAR without any initial velocities and see if that works.

Payal Wadhwa

Hi Poonam Mehra

Could you please provide the ENMAX of all the atoms you have used, mentioned in their POTCAR files?

That may help to understand the reason.