How can I use PBEsol potential in WIEN2K?

Seyyed Amir Abbas Emami @Seyyed-Amir-Abbas-Emami

22 May 2015 1 10K Report

As i know, some potential approximation in WIEN2K require prerequisites (i.e. mBJLDA). Now is the case for PBEsol approximation or choosing only the PBEsol option in initialization step is enough and don't require any further steps.

Seyyed Amir Abbas Emami

I find the answer. There are no need to extra files and steps and choosing PBEsol option in LSTART is sufficient.

More Seyyed Amir Abbas Emami's questions See All

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 6,678 14 View

Is it true that the vacuum bomb is about to arrive?

We assume this to be true. We also assume that the vacuum bomb is the latest version of explosives with an explosive power of a few to ten kg of TNT equivalent. It has the unique characteristic of...

04 August 2024 4,534 1 View

Is it true that science is leaving the era of mathematics and entering the era of matrix mechanics?

We assume this to be true. Science leaves the era of mathematics and enters the era of matrix mechanics and the turning point is the discovery of numerical statistical theory called Cairo...

31 July 2024 3,900 2 View

Which filtration method to go for run off water from dirty solar panels to be used again?

We are working on a robot that cleans solar panels using fresh water supply and a rotating brush. We are trying to conserve as much water at possible by recycling the dirty water that is collected...

28 July 2024 5,778 2 View

"Idrisi Selva" tutorial Books for pridiction with driving factors in modeling?

Some educational books with practical exercises of the "Idrisi Selva" software, which have step-by-step visual training for predicting the change of land use/land cover and including the use of...

28 July 2024 4,168 0 View

Can we find a statistical matrix mechanics equivalent to the Schrödinger equation?

We assume that we can find a statistical matrix mechanics equivalent to Schrödinger's PDE in two consecutive steps: i-Transform the Schrödinger PDE describing the wave function Ψ into its square...

27 July 2024 3,959 4 View

Has anyone looked into the stability of FEM methods on curved meshed?

Google scholar isn't giving me any results on this

27 July 2024 595 2 View

Is it true that there is a physico-statistical meaning to the constant π other than circular geometry but the iron guardians of the SE deny it?

We assume that there is a physico-statistical meaning to the constant π other than circular geometry, but the iron guardians of the Schrödinger equation deny this. The iron guardians of the...

22 July 2024 4,285 9 View

How many samples size should I select to compare both groups?

I want to study the differences between two groups: the treatment group and the comparison group. The total population consists of 60000 women in the treatment group, distributed across different...

21 July 2024 669 3 View

Is it possible to calculate finite numerical integration via matrix mechanics?

We assume that it is possible to calculate finite numerical integration via statistical matrix mechanics (a product of the statistical method of Cairo techniques). It is obvious that here it is...

21 July 2024 6,809 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 there anyone with experience in TEM analysis who can assist with a manuscript for an upcoming journal?

Hello dear colleagues, We have prepared a manuscript on NiTi-based alloys and are seeking a second opinion on our current TEM results. If you are a Ph.D. holder with experience in TEM and have...

07 August 2024 9,563 0 View

How select composition for ods-high entropy alloys?

31 July 2024 2,795 1 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View

I am trying to obtain microstructure for Mg-Zn-Sn alloy?

Any suggestions with respect to etchant composition and holding time?

27 July 2024 6,925 2 View

Will the catalytic effect of retained austenite happens in steels including RA?

The catalytic effect of retained austenite refers to the phenomenon wherein quenching steels with a small amount of retained austenite, when subjected to tempering at a specific temperature...

27 July 2024 8,508 0 View

Is the zero-zero component of the metric tensor equal to 1 for accelerating reference frames?

Consider the case of negligible gravity but there is an accelerating reference frame. Its origin traces out a trajectory, or world line, seen in some inertial reference frame. The Lorentz metric...

24 July 2024 1,608 15 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 View