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http://www.quantum-espresso.org/download/
wdm78 updated
7 years ago
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### Summary
ScaLAPACK seems to be available in the `intel-oneapi-mkl` package[ installed without the cluster variant](https://github.com/spack/spack/pull/33312#discussion_r995996516).
According to t…
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I am not sure how universal this problem is, but our cluster rejects jobs with names that are longer than 16 characters when submitted on the commandline with the -N directive. This is not the case if…
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Dear Sir,
I have run successfully the given example of symmetrization for Fe in wannierberrie. But I am confused with making such npz files for any material. Can you guide me with this issue please w…
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While reading through the mala installation documentation, I was wondering if a package manager like conda could be used to simplify this installation. With all three components, mala, lammps and quan…
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`.magres` files are output by both Quantum Espresso's GIPAW and CASTEP when NMR calculations are run. It would be great to have NOMAD be able to parse them.
A parser already exists in ASE, for refe…
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Which DFT codes are supported by this project, say, quantum espresso, vasp, wien2k, and so on?
Regards,
HY
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Calculations by Quantum Espresso Phonon have the correct program name attributed, but are classified as Geometry Optimizations instead, e.g. https://nomad-lab.eu/prod/v1/gui/user/datasets/dataset/id/R…
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Sir can you pls tell me to generate atomic positions and forces for configuration file , I perform ab initio md ( in quantum espresso) (300K) and generate the potential file , but this file can not a…
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I have a QE 6.6 calculation where the schema issues this warning:
```
| failed validating 0 with :
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| Reason: value must be positive.
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| Instance:
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| 1.390724593400000e…