User Pranav kumar

14 votes

Python script for convergence test

answered May 27, 2021 at 19:38

10 votes

LAMMPS: Why does the NVT fix vary in temprature step-by-step even though I am giving an initial and final temp of 1500K?

answered Oct 27, 2022 at 13:43

8 votes

What are some open-source codes that can generate potentials?

answered Apr 14, 2022 at 9:14

8 votes

Accepted

Is it possible to use multiple files to define eam potential in LAMMPS?

answered Jul 11, 2022 at 4:21

8 votes

Accepted

How to run multiples VASP files named as POSCAR-XYZ

answered Aug 17, 2021 at 2:09

7 votes

Converged value of ecutwfc in Quantum Espresso

answered Jul 4, 2021 at 9:15

7 votes

How to take periodic snapshots while running a simulation in VASP?

answered May 17, 2021 at 5:38

7 votes

What is the maximum allowed doping concentration?

answered Mar 19, 2021 at 12:44

7 votes

Accepted

what do I need to change about typical VASP input file to calculate the energy of a single atom?

answered Nov 28, 2021 at 12:33

7 votes

Study of supercell after creating vacuum

answered Nov 29, 2021 at 2:33

7 votes

About LaCrO3 space group stability

answered Dec 25, 2021 at 3:52

7 votes

Accepted

What software can be used for Crystal Surface Calculations?

answered Jan 12, 2022 at 3:40

7 votes

Accepted

Reorder the atoms in the POSCAR file

answered Mar 13, 2022 at 20:19

7 votes

Extracting data from a file, using python or bash. Requesting help

answered Nov 11, 2022 at 6:05

6 votes

Accepted

How to solve this Phonopy-related problem?

answered Jan 21, 2022 at 2:23

6 votes

Accepted

Which IBRION tag should be used for finite displacement method in calculating Phonons spectrum?

answered Dec 13, 2021 at 1:28

6 votes

How to use gnuplot to draw Bandstructure and DOS from VASP outputs?

answered Apr 22, 2021 at 18:56

6 votes

How can I do a charge transfer study in bulk crystalline materials?

answered Nov 3, 2020 at 23:35

6 votes

Accepted

How to set NCORE, KPAR and NBANDS to speed up calculations on VASP?

answered Mar 18, 2021 at 5:13

6 votes

How to do lattice optimization, encut optimization and Kpoint optimization in VASP?

answered Sep 8, 2021 at 13:29

5 votes

Temperature effect on elastic constant using VASP

answered Dec 11, 2020 at 3:34

5 votes

Accepted

How to transform lattice in VESTA

answered Dec 17, 2021 at 6:34

5 votes

Meaning of lattice parameters in vc relax calculations

answered Jan 1, 2022 at 14:41

5 votes

Accepted

Convert a POSCAR-format-like file to a XSF file?

answered Feb 5, 2022 at 10:35

5 votes

Accepted

How to generate CNT bond-type information for LAMMPS intial file?

answered Feb 12, 2022 at 5:32

5 votes

Files for molecules to Quantum ESPRESSO

answered Nov 11, 2022 at 7:56

5 votes

Elastic constants calculation

answered Jul 7, 2022 at 2:32

5 votes

Python to extract data from two files, and then do a calculation with those data

answered Jan 20 at 15:14

5 votes

Accepted

How to start with the elastic properties of 2D materials using the VASP code?

answered Sep 7, 2022 at 7:37

5 votes

Accepted

How to choose sigma and epsilon value for carbon to calculate the bond coeff (lj units) in LAMMPS?

answered May 11, 2022 at 18:03

Stack Exchange Network

55 Answers

Python script for convergence test

LAMMPS: Why does the NVT fix vary in temprature step-by-step even though I am giving an initial and final temp of 1500K?

What are some open-source codes that can generate potentials?

Is it possible to use multiple files to define eam potential in LAMMPS?

How to run multiples VASP files named as POSCAR-XYZ

Converged value of ecutwfc in Quantum Espresso

How to take periodic snapshots while running a simulation in VASP?

What is the maximum allowed doping concentration?

what do I need to change about typical VASP input file to calculate the energy of a single atom?

Study of supercell after creating vacuum

About LaCrO3 space group stability

What software can be used for Crystal Surface Calculations?

Reorder the atoms in the POSCAR file

Extracting data from a file, using python or bash. Requesting help

How to solve this Phonopy-related problem?

Which IBRION tag should be used for finite displacement method in calculating Phonons spectrum?

How to use gnuplot to draw Bandstructure and DOS from VASP outputs?

How can I do a charge transfer study in bulk crystalline materials?

How to set NCORE, KPAR and NBANDS to speed up calculations on VASP?

How to do lattice optimization, encut optimization and Kpoint optimization in VASP?

Temperature effect on elastic constant using VASP

How to transform lattice in VESTA

Meaning of lattice parameters in vc relax calculations

Convert a POSCAR-format-like file to a XSF file?

How to generate CNT bond-type information for LAMMPS intial file?

Files for molecules to Quantum ESPRESSO

Elastic constants calculation

Python to extract data from two files, and then do a calculation with those data

How to start with the elastic properties of 2D materials using the VASP code?

How to choose sigma and epsilon value for carbon to calculate the bond coeff (lj units) in LAMMPS?