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Hi, I'm wondering if VASP can be installed as a module on Arjuna? Thank you
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As far as I can understand ISYM = 0 in VASP is required for plovasp because of a longstanding issue with VASP for versions before VASP 6 (e.g., see [this link](https://www.vasp.at/forum/viewtopic.php?…
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See e.g. the bottom of the homepage, where [in the code](https://github.com/aiidateam/aiida-common-workflows/blob/master/docs/source/index.rst) there is the correct citation, but it's not visible in t…
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On Ubuntu 20.04, I compiled the git master version of wannier90 with ifort `19.1.1.217 20200306`. Then I do the test as shown below:
```
$ make test-parallel
[...]
tests/testpostw90_pt_kpathbandss…
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Besides the model approach, it is also possible to specify hamiltonian entries, using the notation `h[dn][i, j] = value`. What are the integers (i, j) indexing? Sublattice, sublattice+site, or sublatt…
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Hi,
VASP 6.1.1 supports interface with Wannier90 v2.1 (v2.x written in manual). I have successfully compiled VASP 6.1.1 with Wannier90 2.1. However, when I try running the Bismuth VASP example of Z2p…
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Dear all,
I have an issue, where I couldn't find any helpful hint or solution so far. I am using Triqs dft tools for the material FeSe (5-orbital Kanamori interaction).
We obtained the DFT input …
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We need to add a link to the most recent version of QE (for the moment we are aligned with `qe-6.5`) and Wannier90. Can we maybe do that as in `python_KI` with `ASE`?
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Hi, I installed this workflow using pip but when running got the following error (using python 3.8.6):
```
(aiida) ➜ aiida_calcs ./run_automated_wannier.py GaAs.xsf
Structure AsGa read and store…
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Hello, I have reopened issue #5, it seems to still exist even the latest pull request into pyscf.
I just compiled the dev branch of pyscf (with the latest commits), as well as fresh wannier90 and p…