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13 votes
2 answers
7k views

When should "vc-relax" be performed over "relax" calculations in Quantum ESPRESSO?

4 votes
1 answer
23 views

Electronic transport calculations With Transiesta and Spin-Orbit

3 votes
0 answers
39 views

Why does Car-Parrinello molecular dynamics not need an SCF procedure at every time-step?

3 votes
0 answers
31 views

How to get rid of this negative frequencies?

4 votes
1 answer
33 views

VASP Geometry relaxation step does not end

5 votes
0 answers
31 views

Do you have to rotate orbitals in a CASSCF calculation for each of the intermediates along a reaction?

2 votes
0 answers
26 views

Segmentation fault - invalid memory reference in ABINIT calculation

2 votes
0 answers
37 views

How to fill in all atoms in unit cell starting from a CIF file?

4 votes
1 answer
58 views

Do oscillator strengths matter when matching theoretical and experimental outcomes?

3 votes
1 answer
78 views

"Any further DFT definition will be discarded. Please, verify this is what you really want" error in elecuting &PROJWFC calculations

1 vote
0 answers
22 views

Should I consider SOC when comparing theoretical spectra with experimental?

1 vote
0 answers
23 views

Inconsistent interpolation of DFT band structure (BoltzTraP2)

6 votes
2 answers
504 views

Which applications can convert multiple CIF files to multiple XYZ files all at once

3 votes
0 answers
61 views
+50

Plotting Siesta Band Structure in Origin

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