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Top Questions
16
votes
How may I create an interatomic potential using DFT?
density-functional-theory
molecular-dynamics
lammps
interatomic-potentials
asked Jun 14, 2021 at 7:14
mattermodeling.stackexchange.com
8
votes
Calculation of linear coefficient of thermal expansion using VASP-Phonopy for Hexagonal material
vasp
phonopy
asked Mar 27, 2021 at 13:56
mattermodeling.stackexchange.com
7
votes
Scaling and speed-up of real-space DFT calculations using finite elements approach
density-functional-theory
kohn-sham
asked Apr 30, 2022 at 5:58
mattermodeling.stackexchange.com
7
votes
Calculation of ionization energy for an alloy
density-functional-theory
vasp
quantum-espresso
alloys
asked Sep 21, 2021 at 14:06
mattermodeling.stackexchange.com
7
votes
Case study : Symmetry operation between VASP and Quantum espresso
vasp
quantum-espresso
symmetry
asked Nov 4, 2021 at 5:05
mattermodeling.stackexchange.com
6
votes
Case study: KPOINT and band parallelization in Quantum ESPRESSO
density-functional-theory
quantum-espresso
high-performance-computing
benchmark-timings
asked Nov 17, 2021 at 3:44
mattermodeling.stackexchange.com
6
votes
Eigen-values not converged, warning in Quantum espresso
density-functional-theory
quantum-espresso
asked Oct 25, 2021 at 1:47
mattermodeling.stackexchange.com
5
votes
List of software for creating random multi-component alloy inputs for DFT or MD
density-functional-theory
molecular-dynamics
one-topic-per-answer
software-recommendations
alloy-theoretic-automated-toolkit
asked Jul 25, 2021 at 12:57
mattermodeling.stackexchange.com
5
votes
How to fix local magnetic moment of each ions in VASP?
density-functional-theory
vasp
asked Nov 22, 2021 at 12:32
mattermodeling.stackexchange.com
5
votes
Heating and Quenching simulation in lammps
lammps
asked Jan 4, 2022 at 9:44
mattermodeling.stackexchange.com
1
2
next
Top Answers
14
Python script for convergence test
mattermodeling.stackexchange.com
10
LAMMPS: Why does the NVT fix vary in temprature step-by-step even though I am giving an initial and final temp of 1500K?
mattermodeling.stackexchange.com
8
How to run multiples VASP files named as POSCAR-XYZ
mattermodeling.stackexchange.com
8
What are some open-source codes that can generate potentials?
mattermodeling.stackexchange.com
8
Is it possible to use multiple files to define eam potential in LAMMPS?
mattermodeling.stackexchange.com
7
What is the maximum allowed doping concentration?
mattermodeling.stackexchange.com
7
How to take periodic snapshots while running a simulation in VASP?
mattermodeling.stackexchange.com
7
Converged value of ecutwfc in Quantum Espresso
mattermodeling.stackexchange.com
7
what do I need to change about typical VASP input file to calculate the energy of a single atom?
mattermodeling.stackexchange.com
7
Study of supercell after creating vacuum
mattermodeling.stackexchange.com
7
About LaCrO3 space group stability
mattermodeling.stackexchange.com
7
What software can be used for Crystal Surface Calculations?
mattermodeling.stackexchange.com
7
Reorder the atoms in the POSCAR file
mattermodeling.stackexchange.com
7
Extracting data from a file, using python or bash. Requesting help
mattermodeling.stackexchange.com
6
How can I do a charge transfer study in bulk crystalline materials?
mattermodeling.stackexchange.com
6
How to set NCORE, KPAR and NBANDS to speed up calculations on VASP?
mattermodeling.stackexchange.com
6
How to use gnuplot to draw Bandstructure and DOS from VASP outputs?
mattermodeling.stackexchange.com
6
How to do lattice optimization, encut optimization and Kpoint optimization in VASP?
mattermodeling.stackexchange.com
6
Which IBRION tag should be used for finite displacement method in calculating Phonons spectrum?
mattermodeling.stackexchange.com
6
How to solve this Phonopy-related problem?
mattermodeling.stackexchange.com
5
Temperature effect on elastic constant using VASP
mattermodeling.stackexchange.com
5
How to transform lattice in VESTA
mattermodeling.stackexchange.com
5
Meaning of lattice parameters in vc relax calculations
mattermodeling.stackexchange.com
5
Convert a POSCAR-format-like file to a XSF file?
mattermodeling.stackexchange.com
5
How to generate CNT bond-type information for LAMMPS intial file?
mattermodeling.stackexchange.com
5
How to choose sigma and epsilon value for carbon to calculate the bond coeff (lj units) in LAMMPS?
mattermodeling.stackexchange.com
5
Elastic constants calculation
mattermodeling.stackexchange.com
5
How to start with the elastic properties of 2D materials using the VASP code?
mattermodeling.stackexchange.com
5
Files for molecules to Quantum ESPRESSO
mattermodeling.stackexchange.com
5
Python to extract data from two files, and then do a calculation with those data
mattermodeling.stackexchange.com
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