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Questions tagged [aimd]

Questions about ab-initio molecular dynamics (AIMD).

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6 votes
0 answers
195 views

Regarding use of GCMC to add water molecules

I am working on a goethite system, and wish to fill the unit cell with water molecules for AIMD simulation using quantum espresso. For this, some papers[1],[2] indicated the use of Grand Canonical ...
ansonthms's user avatar
  • 981
4 votes
0 answers
12 views

How to plot temperature dependent Phonon dispersion using Quantum Espresso?

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
4 votes
0 answers
38 views

Optical properties (temperature dependent dielectric constant) calculation using AIMD/CPMD: Is it possible with Quantum ESPRESSO?

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
4 votes
1 answer
58 views

Calculating the heat capacity at constant pressure of a solid in its liquid state using AIMD as implemented in VASP

I am trying to calculate the heat capacity at constant pressure of Silicon in its liquid state. For the same, I am using the example given in VASPwiki https://www.vasp.at/wiki/index.php/Liquid_Si_-...
Niraja moharana's user avatar
4 votes
0 answers
29 views

Query regarding individual polarization calculation using CP2K

I am seeking assistance in calculating the individual polarization matrix from CP2K. While utilizing the Polar input under FORCE_EVAL -> PROPERTIES -> LINRES -> POLAR, I observed that the ...
Simantini Paul's user avatar
3 votes
0 answers
38 views

How to perform atomistic spin dynamics (ASD) Ab Initio Molecular Dynamics (AIMD) using VASP?

I have tried normal AIMD simulation using VASP for Non magnetic materials. Now, I am interested to perform the molecular dynamics simulations for the finite temperature for Magnetic materials to ...
prakash g's user avatar
3 votes
0 answers
34 views

Normal coordinate analysis in TRAVIS

I have run a few AIMD calculations of some impurities trapped in a solid using CP2K and TRAVIS to simulate the resulting infrared spectrum. While the infrared spectrum was simulated well, there is no ...
isolated matrix's user avatar
3 votes
0 answers
35 views

How to estimate the minimal distance between atoms for which a pseudopotential-based AIMD gets forces correctly?

I am doing ab initio molecular dynamics in VASP. As far as I know, pseudopotentials approximate all-electron potential far from the nucleus, and deviate from it near the nucleus. When some of my atoms ...
Vladislav Gladkikh's user avatar
2 votes
0 answers
41 views

Mean square displacement (MSD) graph from AIMD simulation

To get the slope from MSD graph, how to do the fitting if the graph is not perfectly linear? Do we need to do fitting only in the linear region?
SRJ's user avatar
  • 21
2 votes
0 answers
95 views

Prerelaxation before AIMD with VASP

I am investigating a bulk structure by ab initio molecular dynamics (AIMD) implemented in VASP. I was wondering, how to choose the initial geometry (= POSCAR file) to run the AIMD simulation. In the ...
Lukas's user avatar
  • 303
2 votes
0 answers
39 views

AIMD simulation of a silica slab and a electrolyte placed in the vacuum region

Can someone share a VASP input file as a template that I can use to equillibrate a system as mentioned in the title. I created one but I am not sure if that is correct or not. ...
Xdrake's user avatar
  • 541