User leopold.talirz

17 votes

Is there a database where we can find previously determined geometries of materials?

answered Jun 15, 2020 at 8:44

14 votes

What are the freely available crystal-structure visualization softwares?

answered May 28, 2021 at 13:46

14 votes

Accepted

Easy ways to generate "teaching" band structures in Python?

answered Dec 6, 2022 at 0:47

10 votes

Accepted

Which schedulers are compatible with a virtual machine?

answered Aug 13, 2020 at 0:57

9 votes

Software for Molecular Dynamics in Material Science

answered Oct 7, 2022 at 22:23

8 votes

Accepted

Why is the planewave codes ecosystem healthier on free/opensource software adoption, when compared to codes supporting atom-centered orbitals?

answered Sep 9, 2021 at 23:26

8 votes

Accepted

When to use pseudohydrogens to passivate a slab?

answered Jan 10, 2022 at 21:12

8 votes

Non-constant Vacuum potential

answered Jun 26, 2021 at 23:18

8 votes

Accepted

Why volume of unit cell is not the same as cubing the lattice constant?

answered Jun 26, 2021 at 23:41

7 votes

Accepted

Binding energy calculation for Zn atom on armchair graphene slab?

answered Jan 5, 2021 at 22:42

7 votes

How do I compile Quantum Espresso with HDF5 support? (Linux)

answered Jan 10, 2022 at 23:10

7 votes

Methods to determine the vacuum level in 2D compounds in the presence of dipoles

answered Jan 16, 2022 at 16:03

6 votes

Has DFT helped in development of better solar materials?

answered Aug 14, 2020 at 11:26

6 votes

Tools for high-throughput DFT studies?

answered Aug 14, 2020 at 12:04

6 votes

Is there a free package with robust CASSCF functionality?

answered May 28, 2021 at 13:59

6 votes

Accepted

How to numerically solve real-space 1D time-independent Schrodinger equation using 2D momentum-space Hamiltonian?

answered May 28, 2021 at 16:59

5 votes

How to run 2nd generation CPMD in CP2K?

answered Dec 11, 2022 at 10:45

5 votes

Accepted

How to choose the best SIGMA value in VASP?

answered Dec 24, 2021 at 11:30

4 votes

Wavefunction magnitudes being degenerate everywhere on parameter space even though energy degeneracies occur at isolated points?

answered Feb 5, 2022 at 23:26

4 votes

Accepted

Incosistent charges and magnetic moments between SCF and PDOS calculations in Quantum Espresso

answered Jun 26, 2021 at 9:11

4 votes

Reading in E-field with CP2K

answered Jan 6, 2021 at 0:01

4 votes

Accepted

How can scanning tunneling microscopy images (constant current and dI/dV conductivity) be simulated? What's under the hood in software packages?

answered Jun 26, 2021 at 11:59

4 votes

More matter modeling codes or better codes?

answered Sep 5, 2021 at 17:51

4 votes

Accepted

Quantum ESPRESSO ph.x output

answered Sep 5, 2021 at 18:54

3 votes

Can you list some useful code snippets for processing quantum ESPRESSO output files?

answered Sep 5, 2021 at 17:33

3 votes

How to understand effect of increase in band gap generated away from Fermi energy on conductivity?

answered Jan 5, 2021 at 23:28

3 votes

The upper limit for the atomic adsorption energy value on a slab surface?

answered Jun 26, 2021 at 11:02

3 votes

Accepted

What is the Atomic Orbital (AO) basis of the (overlap, kinetic, electric) matrices of the RKS, UKS and ROHF?

answered Aug 13 at 6:37

3 votes

Accepted

How to determine the right k-points for the band structure of a slab?

answered Dec 24, 2021 at 11:43

3 votes

What software can be used for Crystal Surface Calculations?

answered Jan 11, 2022 at 17:08

Stack Exchange Network

30 Answers

Is there a database where we can find previously determined geometries of materials?

What are the freely available crystal-structure visualization softwares?

Easy ways to generate "teaching" band structures in Python?

Which schedulers are compatible with a virtual machine?

Software for Molecular Dynamics in Material Science

Why is the planewave codes ecosystem healthier on free/opensource software adoption, when compared to codes supporting atom-centered orbitals?

When to use pseudohydrogens to passivate a slab?

Non-constant Vacuum potential

Why volume of unit cell is not the same as cubing the lattice constant?

Binding energy calculation for Zn atom on armchair graphene slab?

How do I compile Quantum Espresso with HDF5 support? (Linux)

Methods to determine the vacuum level in 2D compounds in the presence of dipoles

Has DFT helped in development of better solar materials?

Tools for high-throughput DFT studies?

Is there a free package with robust CASSCF functionality?

How to numerically solve real-space 1D time-independent Schrodinger equation using 2D momentum-space Hamiltonian?

How to run 2nd generation CPMD in CP2K?

How to choose the best SIGMA value in VASP?

Wavefunction magnitudes being degenerate everywhere on parameter space even though energy degeneracies occur at isolated points?

Incosistent charges and magnetic moments between SCF and PDOS calculations in Quantum Espresso

Reading in E-field with CP2K

How can scanning tunneling microscopy images (constant current and dI/dV conductivity) be simulated? What's under the hood in software packages?

More matter modeling codes or better codes?

Quantum ESPRESSO ph.x output

Can you list some useful code snippets for processing quantum ESPRESSO output files?

How to understand effect of increase in band gap generated away from Fermi energy on conductivity?

The upper limit for the atomic adsorption energy value on a slab surface?

What is the Atomic Orbital (AO) basis of the (overlap, kinetic, electric) matrices of the RKS, UKS and ROHF?

How to determine the right k-points for the band structure of a slab?

What software can be used for Crystal Surface Calculations?