Vipul Kumar Ambasta

5 Questions 17 Answers 0 Followers

Questions related from Vipul Kumar Ambasta

Good Thermochemical database for inorgnaic materials like JANAF repository?

Hello, I am working on a project, in which we require data for temperature dependence of thermochemical properties like formation gibbs energy, enthalpy of formation of inorganic materials...

06 July 2025 3,168 2 View

Phonon dispersion for adsorbed systems using ph.x in Quantum ESPRESSO?

Dear all, Currrenly, I am working on a project involving the adsorption of molecules on the crystal surface using Quantum ESPRESSO. As, I understand that phonon dispersion is important to...

29 October 2024 6,356 3 View

Projected DOS using fully relativistic Pseudopotential in QE?

Hello I have a query regarding calculation of Projected DOS, using Quantum espresso (QE). We are studying about a oxide structure, and as it is spin polarized calculation we are using fully...

06 March 2023 8,214 0 View

DFT (Quantum Espresso): High negative frequencies in 1x1x1 Ni3Mo(001) with vacuum 20A ?

Hello!!! I am a novice in quantum espresso, so I need your help in this regard. We are currently working on the 1x1x1 Ni3Mo (001) surface, to find out the change in the Gibb's free energy when...

26 January 2023 7,835 2 View

Negative frequency in .phdos file calculated using ph.x on (1x1x1) of Pt(111))?

Hello !! I am a novice in Quantum Espresso. Please help me out in the following problem: We are trying to optimise Pt(111) surface , it is important to note that even though the attached files...

16 December 2022 6,828 5 View