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Atom
  • Member for 3 years, 3 months
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  • Trento, Trentino, Italy
1 vote
0 answers
21 views

ASE GPAW variable cell relaxation

3 votes
1 answer
106 views

Is it possible to do a vc-relax calculation using GPAW?

12 votes
2 answers
173 views

Are there any free or free quantum chemistry codes which can apply an external field gradient?

8 votes
2 answers
654 views

How do I interpret the Gaussian16 wavefunction file?

4 votes
1 answer
178 views

List of properties of molecules categorized by the number of atoms?

8 votes
0 answers
87 views

Band unfolding for magnetic systems [closed]

5 votes
0 answers
550 views

How can I calculate and plot the molecular orbitals (MO's) from the Gaussian wavefunction file? [closed]

5 votes
0 answers
126 views

Is there a way I could calculate the pressure and use SOC at the same time? [closed]

10 votes
1 answer
280 views

Is Wannier 90 computationally expensive to run?

10 votes
1 answer
372 views

How can I calculate the J value in an antiferromagnetic material?

9 votes
2 answers
609 views

Can we consider SOC in FM materials using QE?

9 votes
1 answer
546 views

Should I use a lower threshold for calculations involving SOC?

11 votes
1 answer
88 views

How can I properly attach ligands to a surface?

6 votes
1 answer
627 views

How can I properly represent paramagnetic materials in DFT calculations?