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Matter Modeling

Questions tagged [cpmd]

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Questions related to the software CPMD, or the Car-Parinello Molecular Dynamics method that it's named after.

10 questions
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2 votes
1 answer
75 views

Sorry for asking what might seem like basic questions—I'm still new to AIMD and trying to wrap my head around the various options. I am working on DFT-based studies of 2D materials for battery ...
Shruthi A S's user avatar
  • 31
2 votes
0 answers
86 views

I am trying to run a CPMD simulation on graphite in QuantumEspresso using an Ultrasoft Pseudopotential. The graphite system was designed using the Atomsk package and I optimised the ecutwfc and ...
Sasanka Yakandawala's user avatar
  • 21
4 votes
1 answer
414 views

I need to run MD (NPT ensemble) to find out lattice parameters at different temperature. Below is the input file for 300 K. ...
Muhammad Hasan's user avatar
  • 1,077
4 votes
1 answer
156 views

Is there any post processing tools by which I can get average value of lattice parameters from cell trajectory? For example: I ran 'vc-cp' (CPMD) in quantum espresso (for Silicon) and Si.cel file is ...
Muhammad Hasan's user avatar
  • 1,077
2 votes
0 answers
91 views

I am trying to find out temperature dependent lattice constant (Silicon) using CPMD (NPT-MD). If I want the lattice parameters at 300 K, should I set temp 300 K in both &cell and &ion card? I ...
Muhammad Hasan's user avatar
  • 1,077
3 votes
0 answers
79 views

Would anyone please guide me stepwise how can I find lattice parameters of a material, for example: Si, GaAs, at a finite temperature using Car-Parrinello Molecular Dynamics (CPMD)? Thank you
Muhammad Hasan's user avatar
  • 1,077
5 votes
0 answers
218 views

Would someone please suggest me how can I plot temperature dependent phonon dispersion using Quantum Espresso? The paper (10.48550/arXiv.2211.15571) plotted phonon dispersion at different temperatures ...
Muhammad Hasan's user avatar
  • 1,077
4 votes
0 answers
152 views

I am trying to find dielectric constant using the mentioned method (10.48550/arXiv.2211.15571). They implement AIMD in VASP. Actually, I am familier with Quantum Espresso (not VASP) and using QE, I ...
Muhammad Hasan's user avatar
  • 1,077
7 votes
2 answers
407 views

I've been studying MD and more specifically about Car-Parrinello Molecular Dynamics and I'm not entirely sure if I understood the meaning behind the minimization. This is the way I understand it: The ...
Denner Evaristo's user avatar
  • 73
7 votes
0 answers
113 views

I'm trying to simulate the behavior of chromophore molecules incorporated into a polymer under an external electric field. I've tried to use classical molecular dynamics (GROMACS) but it's unable to ...
Roman's user avatar
  • 2,413