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3 votes
2 answers
627 views

How to fix wrong number of k-points error in Qantum ESPRESSO while running pw2wannier90.x?

3 votes
0 answers
82 views

Persistent large dHmax and dQ in Au(111) device (TranSiesta): why does ts-scf fail to converge(dHmax,dQ are huge)?

6 votes
2 answers
93 views

Errors when installing siesta-5.4.1 with libelpa on Debian GNU/Linux 13 (trixie)

8 votes
1 answer
403 views

When doing a CASSCF calculation, why do we rotate by 90 degrees rather than by a different amount?

6 votes
1 answer
141 views

Studying weak interactions in PySCF

2 votes
1 answer
55 views

How to express velocity with non-orthogonal hamiltonian and overlap matrice?

1 vote
0 answers
22 views

Siesta PDOS analysis problems

6 votes
0 answers
48 views

Why does Mn-CO transition-state optimization converge to an unphysical 3.2 Å distance in Gaussian?

3 votes
0 answers
51 views

Why would the band structure not look smooth?

4 votes
0 answers
59 views

How to merge multiple IRC calculations files?

8 votes
0 answers
58 views

Interpretation of CI strings (in PySCF)

8 votes
1 answer
194 views

Are Quantum Espresso total energies for different charge states of the same system comparable?

14 votes
2 answers
2k views

Spin–orbit interaction with DFT

3 votes
0 answers
19 views

Help with Quantum espresso scripts for spin textures

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