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user 792
For questions about matter modeling software.
10
votes
How do I extract a molecular structure from a CIF file?
A command line package I use very often to convert between structure formats (and other things) is c2x. You can download the code from their website, and a quick "c2x --formats" suggests that it suppo …
- 11.2k
6
votes
Accepted
What resources are available to learn how to do something in VASP?
Vasp has a very comprehensive online Manual setup in the format of a Wiki. That should always be your starting point for getting started with any type of calculation. The Vaspwiki includes things like …
- 11.2k
10
votes
What are some codes available for Dynamical Mean Field Theory (DMFT)?
eDMFT
Link to website: eDMFT
Developer: Kristjan Haule at Rutgers University
Main features from their website:
DFT+DMFT derived from the stationary Luttinger-Ward functional.
Local correlated orbital …
- 11.2k
8
votes
Which non-commercial softwares can be used to model amorphous carbon?
I am no expert in this area, but just to get the ball rolling...
The main issue simulating disordered phases is that one typically needs large simulation cells to capture the relevant length scales as …
- 11.2k
11
votes
Accepted
Why do we need to build a supercell to use the DFPT in Phonopy interfaced with VASP?
Disclaimer: I have never used Phonopy.
The advantage of using DFPT is that in principle it can be used to calculate a perturbation of finite wave vector $\mathbf{q}$ using the primitive cell. This sho …
- 11.2k