Explore our questions

3 votes
2 answers
179 views

Are there scripts available for AIMD?

4 votes
1 answer
64 views

Creating a Hypothetical Hexagonal Monolayer Structure Similar to MoS2

4 votes
1 answer
70 views
+50

Build supercell in ASE with forces and stress

3 votes
0 answers
19 views

Significant differences between NPT and NVT equilibrated simulations

3 votes
1 answer
32 views

Can I use DFTB+ result as initial guess for HF or DFT in PySCF?

4 votes
2 answers
51 views

Interstitial adsorbates

1 vote
0 answers
23 views

How to choose k grid using pymatgen for VASP?

3 votes
1 answer
22 views

Exploring Phonon Dispersion in Two-Dimensional Materials: Analytical Techniques and Mode Identification

3 votes
0 answers
28 views

LAMMPS installation: lmp_serial executable missing

2 votes
1 answer
26 views

Which expectation values can be determined with KS orbitals?

5 votes
1 answer
49 views

Isolated atom calculation in Wien2k

3 votes
0 answers
13 views

How to determine the unit cell in heterostructure?

13 votes
1 answer
2k views

How to determine LA/TA, ZA/ZO and LO/TO by PHONOPY

1 vote
0 answers
23 views

Free Cloud Computing for VASP Simulation

Browse more Questions