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GPAW is a density-functional theory (DFT) [Python](https://www.python.org/) code based on the projector-augmented wave ([PAW](https://wiki.fysik.dtu.dk/gpaw/documentation/introduction_to_paw.html#intr…
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We should consider to support GPAW *.gpw files.
These files use the [ase.io.ulm](https://wiki.fysik.dtu.dk/ase/ase/io/ulm.html#module-ase.io.ulm) format.
Methods for reading and writing this f…
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* Make sure all components are downloaded
* Make sure all components build
GPAW is python based so this build needs python installed as well.
old (based on shell scripts) build:
```bash
(gp…
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Dear Chris, all,
I think we need to add one more set of functionalities to the Quantum Mobile, i.e. ASE and GPAW.
These are central to the BIG-MAP project, and the Quanutm Mobile is the local …
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Hi!
I am currently using abTEM to compute electron diffraction patterns. The potential is attained from DFT packages but not GPAW. I noticed that the newly updated version provides an API to transf…
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sj keyword in GPAW prevents denspart-from-gpaw from generating the density.npz
sj provides parameters for the Solvation Jellium Model, which sets a charge on the atomistic model and a counter-charg…
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@schiotz have you tried it? I'm getting a
```sh
mpicc -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O3 -Wall -O2 -ftree-vectorize -march=haswell -mtune=haswell -fno-math-errno -fPIC -O…
surak updated
3 years ago
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The EELS code got me thinking that it will be possible to introduce a GPAW indepedent atom potential parametrization. In this implementation the radial potential would be calculated at the first stage…
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**Describe the bug**
When using the dftd4 with a GPAW for calculations with a PdAg alloy, the DFTD4 (3.4.0, 3.6.0) returns sometimes (reproducibly, but seemingly at random) very large forces.
**To…
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Add nix packages [here](https://github.com/NixOS/nixpkgs/tree/nixos-unstable/pkgs/applications/science/chemistry)
Most of these packages have conda
- [ ] jarvis-tools
- [ ] alignn
- [ ] quantu…
knc6 updated
6 months ago