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Q in Horace is in reciprocal lattice units, which depends on the users choice of unit cell. The cell used for Horace may be different to the cell used for simulations (e.g. Horace users may usually us…
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MagresView 1 (generated and?) displayed numbered atom labels even for .magres files that did not contain them.
Best practice seems now include CIF crystallographic labels in the .magres files them…
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When loading a Magres file with >100 atoms, the ms lines end up being like;
```
ms H100 2.0431056083497484E+01 -5.5892879764485039E+00 1.2418129913251554E+00 -4.0…
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RJN to give more details and examples.
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Hi Developers,
As it is well-know fact the GGA underestimate the electronic bandgap and hybrid functionals are expensive in terms of computations. To calculate the acurate electro…
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## TLDR
Apparently (some) very old compilers cannot build QUIP, as we are using stuff that was not supported in `gfortran` say ~9 years ago. Makes sense. Is there an easy way to complain in the makef…
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@ladinesa @ndaelman-hu we can start parsing the k points into the `KMesh` method section. In order to not step in each others feet, I created a list to keep track of which one is parsed or not.
Met…
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tfgg updated
10 years ago
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### Problem description
In **openbabel** Only one format is showing other `formats` are missing
![Screenshot_20230813-201216](https://github.com/termux/termux-packages/assets/104101867/847fb8d9-6…
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Hi all,
coming back to our discussion [here](https://github.com/libAtoms/ExPyRe/issues/22) about geometry optimization with Quantum Espresso:
I incorporated the QE GeoOpt via the PreconLBFGS ASE sol…
ghost updated
2 years ago