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43 votes
4 answers
15k views

How to write my own density functional theory (DFT) code in Python?

1 vote
0 answers
13 views

Calculation of charge defects with Quantum espresso

7 votes
1 answer
136 views

Born oppenheimer approximation error

2 votes
0 answers
18 views

Magnetization of diamond with NV center with Quantum Espresso

3 votes
0 answers
33 views

Segmentation fault - invalid memory reference Transiesta computation

5 votes
1 answer
71 views

Siesta returns "propor: ERROR: IMAX = 0" in parallel mode

5 votes
1 answer
243 views

How to perform bands calculation using hybrid functional in VASP?

5 votes
1 answer
136 views

Which aCV6Z basis set should I use for oxygen, MRCC or Psi4?

2 votes
1 answer
27 views

How can I visualize multiple atomic structures (CIF files) together?

6 votes
1 answer
143 views

Question about ZPE calculation on Quantum Espresso for Metal-Adsorbate systems

2 votes
0 answers
26 views

Stuck PW after achieiving convergence

3 votes
1 answer
163 views

How to get band structure of doped TiO2 slab cell in Quantum Espresso?

2 votes
0 answers
29 views

Can Quantum ESPRESSO or VASP predict/calculate if a material will show hysteresis?

3 votes
0 answers
64 views
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VASP and Machine learning: any example available?

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