Is there any open access (or paid) supercomputing facility where I can submit DFT calculations (VASP , QE) ?

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Comment ajouter une recherche ?

En suivant toutes les étapes mentionnées sur (ajouter une recherche) il me signale erreur, ressayer, j'ai essayé plusieurs fois, sans succès, toujours il me signal erreur, ressayer

02 August 2024 9,719 1 View

Why practical assessments of dislocation density by XRD ignores the texture which apparently affects the result?

As one can read in numerous papers on this matter, the dislocation density is derived from the dependence of peak broadening on the diffraction angle, that is, on considered reflections. Thus, to...

28 July 2024 6,496 5 View

Flow through curved domains?

Hi everyone, I am working on a curved domain in which a ship is situated in the middle (geometry is given below). In my understanding the general fluid flow is parallel to the x axis from inlet to...

25 July 2024 9,058 4 View

What is the Principle of Cysteine-carbazole-sulfuric acid reaction with glucose?

I have been looking for the principle of Cysteine-carbazole-sulfuric acid reaction in research papers and books, but couldn't find it. This reaction is mainly used for the quantification of...

23 July 2024 3,891 0 View

Is there any other efficient technique, as an alternative to multiple linear regression ?

with secondary data collected from central bank to know the impact of digitalization in banks profitability, how can its impact be more precisely measured through econometric tools.

21 July 2024 7,295 10 View

Reversed flow at outlet due to the release of DFBI?

Hi everyone, I am working on a simulation involving restricted canal with ship using DFBI. I am facing reversed flow in my outlet boundaries as the DFBI is released (In 1.25s). Is there any...

17 July 2024 7,032 1 View

Hellow every one i have a question, please help me. How ESP car working?

I try to understand the ESP mechanism working. What kind of sensors it has, Is it necessary to modify or boost its mechanical ?

15 July 2024 4,772 1 View

Are diatom inclusions found in shellfish shells?

Mangroves were reported to eat into limestone atolls like so much cake - but could it have been diatom partnerships at mangrove roots that ate into the rock? If gypsum formation is a clue, how...

12 July 2024 159 2 View

Cloning of flaviviruses is difficult i have noticed that cells loose their transformation ability after cloning fragments inside vector any advice?

As flaviviruses genome is very frequently prone to mutation hence it is very difficult to clone whole genome inside vector what kind of vector and cells can sustain such amount of cloning...

11 July 2024 4,284 0 View

I am not getting proper colonies while ligating one of fragments in my vector the colonies seems to be normal but in light it seems lysed any reason?

I am working on cloning of a gene fragment inside my vector everything we tried to do correctly like making insert and vector with utmost care but after ligation the morphology of colonies seems...

11 July 2024 9,010 3 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

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

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

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 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

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

Should a defect induced structure be optimized in a DFT calculation?

I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...

18 July 2024 1,794 2 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

What is the recommended type of pseudopotentials for QE?

Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...

09 July 2024 9,541 5 View