How to convert EIGENVAL file of VASP into BXSF format?

11 November 2017 0 7K Report

DFT, Condensed Matter Physics Theory, Material Science

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Exactly which symmetries Double Helimagnetic compounds posses and which symmetries they break?

i am studying a material which is a double helimagnetic compound and i want to know that which symmetries these materials protect and which one they break? And how are they interesting for...

05 June 2018 3,122 0 View

How to Apply Hydrostatic Pressure in VASP ?

Hi! I want to apply hydrostatic pressure on a system and I am using VASP for it. So, I have tried different values of PSTRESS and also set ISIF=3, but there is no change in my cell parameters. It...

02 March 2018 5,792 6 View

A magnetic material can be a nodal line semimetal?

Dft , condensed matter physics , material scienced , computational physics

09 October 2017 2,022 3 View

Is there any method to find all possible values of kx, ky,kz for a specific energy in DFT and do we need any special software for it?

Density Functional Theory, First Principle Calculations, Theoretical Condensed Matter Physics, Material Science, Solid State Physics

09 October 2017 3,751 4 View

Can anyone please send me the detail method to install wannier90 1.2?

DFT,Material Science, Condensed Matter Physics, Chemistry

09 October 2017 4,307 1 View

Is it possible that we get a dirac cone by the contribution of orbitals of two different atoms? If yes then which symmetry will protect it?

DFT, Theoretical Condensed Matter, Material Science

08 September 2017 2,772 4 View

How and with which software can we plot 3D iso-energy surface? If someone has done this before, Is it possible that he give me a sample code for it?

DFT, Material Science, Theoretical Condensed Matter Physics

08 September 2017 6,193 5 View

How to define a Hamiltonian for a system like BaSi2, CaSi2 etc ?

theoretical material science and density functional theory

08 September 2017 879 3 View

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 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

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 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

Hello Everyone ! I'm looking for a good journal to publish my manuscript with low publication cost?

I am Looking for a Science Journal with good impact factor and low publication cost to publish a review paper. Your suggestions would be appreciated.

06 August 2024 6,796 3 View

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...

06 August 2024 1,896 1 View

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View

Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...

04 August 2024 8,125 3 View