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leopold.talirz's user avatar
leopold.talirz's user avatar
leopold.talirz's user avatar
leopold.talirz
  • Member for 4 years, 1 month
  • Last seen more than a week ago
18 votes

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

15 votes

What are the freely available crystal-structure visualization softwares?

14 votes
Accepted

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

10 votes
Accepted

Which schedulers are compatible with a virtual machine?

9 votes
Accepted

When to use pseudohydrogens to passivate a slab?

9 votes

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

9 votes

Software for Molecular Dynamics in Material Science

8 votes
Accepted

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

8 votes

Non-constant Vacuum potential

8 votes
Accepted

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

7 votes
Accepted

Binding energy calculation for Zn atom on armchair graphene slab?

7 votes

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

6 votes
Accepted

How to choose the best SIGMA value in VASP?

6 votes

Has DFT helped in development of better solar materials?

6 votes

Tools for high-throughput DFT studies?

6 votes

Is there a free package with robust CASSCF functionality?

6 votes
Accepted

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

5 votes
Accepted

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

5 votes

How to run 2nd generation CPMD in CP2K?

5 votes
Accepted

How to save pseudopotential?

4 votes

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

4 votes

Reading in E-field with CP2K

4 votes

More matter modeling codes or better codes?

4 votes
Accepted

Quantum ESPRESSO ph.x output

4 votes
Accepted

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

3 votes

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

3 votes

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

3 votes

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

3 votes

Quantum ESPRESSO: how to calculate mobility?

3 votes
Accepted

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