Matter Modeling Stack Exchange

3 votes

2 answers

627 views

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

M SK

31

answered 22 hours ago

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)?

user11521

61

modified 2 days ago

6 votes

2 answers

93 views

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

RTChou

193

answered Nov 28 at 4:08

8 votes

1 answer

403 views

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

Nike Dattani

38.6k

modified Nov 26 at 15:20

6 votes

1 answer

141 views

Studying weak interactions in PySCF

leeman

1,099

answered Nov 25 at 8:46

2 votes

1 answer

55 views

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

Kieran

1,103

modified Nov 24 at 9:49

1 vote

0 answers

22 views

Siesta PDOS analysis problems

jingerbread

11

asked Nov 23 at 3:42

6 votes

0 answers

48 views

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

Abd-Elazeem Mohamed

1,899

modified Nov 21 at 19:06

3 votes

0 answers

51 views

Why would the band structure not look smooth?

AbdulMuhaymin

4,941

modified Nov 21 at 11:00

4 votes

0 answers

59 views

How to merge multiple IRC calculations files?

Nike Dattani

38.6k

modified Nov 20 at 11:31

8 votes

0 answers

58 views

Interpretation of CI strings (in PySCF)

Nike Dattani

38.6k

modified Nov 19 at 14:17

8 votes

1 answer

194 views

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

AbdulMuhaymin

4,941

modified Nov 18 at 11:37

14 votes

2 answers

2k views

Spin–orbit interaction with DFT

Miro Iliaš

458

modified Nov 17 at 22:16

3 votes

0 answers

19 views

Help with Quantum espresso scripts for spin textures

Nike Dattani

38.6k

modified Nov 17 at 12:43

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

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

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

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

Studying weak interactions in PySCF

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

Siesta PDOS analysis problems

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

Why would the band structure not look smooth?

How to merge multiple IRC calculations files?

Interpretation of CI strings (in PySCF)

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

Spin–orbit interaction with DFT

Help with Quantum espresso scripts for spin textures

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