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4 votes
1 answer
125 views

Doping option in transiesta

4 votes
1 answer
200 views

Geometry of the gate in Siesta

6 votes
1 answer
77 views

Imaginary frequency increases after using tighter convergence — why?

3 votes
0 answers
31 views

Problem converging slab SCF calculation for NiI2 with SOC

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40 views

does accuracy of neb calculation rely on k-point choice?

3 votes
1 answer
44 views

.HSX file in Siesta

4 votes
1 answer
218 views

DOS in HSE06 - KPOINTS

4 votes
2 answers
205 views

Why are these two aug-cc-pCV6Z basis sets giving different FCI energies for O+++++?

4 votes
1 answer
51 views

How to define Bq embedding centers correctly for ECPs in Gaussian 09/Py-ChemShell?

2 votes
0 answers
26 views

i have question about optical properties calculation using pbe

2 votes
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61 views

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

1 vote
0 answers
23 views

Hybrid Exchange Simulation (PBE0) not stopping

1 vote
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16 views

Is it possible to identify the elastic and plastic region using Quantum ESPRESSO DFT calculation for crystal?

2 votes
1 answer
870 views

Issue building deepmd kit for a plugin version of LAMMPS

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