Index of /data/material_modeling/1525236.cif-QuantumEspresso-farhie-20250526-165458

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[   ]1525236.cif2025-05-26 16:54 2.0K 
[   ]Cu2.pwi2025-05-26 16:56 1.0K 
[   ]Cu2.pwo2025-05-26 16:56 29K 
[TXT]README.html2025-05-26 16:56 17K 
[   ]config.toml2025-05-26 16:54 556  
[DIR]data/2025-05-26 16:56 -  
[   ]force-constants.npy2025-05-26 16:56 2.4K 
[DIR]force-sets/2025-05-26 16:56 -  
[TXT]material-modeling-log.txt2025-05-26 16:56 4.9K 
[   ]phonopy_params.yaml2025-05-26 16:56 12K 
[   ]properties.h52025-05-26 16:56 16M 
[DIR]pwscf.save/2025-05-26 16:56 -  
[   ]pwscf.xml2025-05-26 16:56 39K 
[   ]settings.toml2025-05-26 16:55 1.3K 

Cu2 computation [ESPRESSO]

Cu2 computation [ESPRESSO]

This page presents an overview of the calculation performed for the material Cu2.

NOTE: This page is refreshed every 3 min as results are produced. Reload manually (Ctrl-R) to force update.

The following computations are requested:

The calculator being used is: ESPRESSO which detailed configuration follows:

The setting used are:


Lattice cell on Mon May 26 16:55:01 2025

Generated:

Ground state on Mon May 26 16:55:04 2025

Generated:

Properties:


Electronic density of states on Mon May 26 16:55:04 2025

Generated:

Electronic band structure along k-path on Mon May 26 16:55:10 2025

Generated:

Electronic band structure in full BZ on Mon May 26 16:55:27 2025

ERROR: cannot reshape array of size 49665 into shape (11,11,11,15)

Vibrational density of states (harmonic) on Mon May 26 16:56:09 2025

Generated:

Vibrational band structure along k-path (harmonic) on Mon May 26 16:56:12 2025

Generated:

Vibrational band structure in full BZ (harmonic) on Mon May 26 16:56:16 2025

Generated:

End of calculation on Mon May 26 16:56:16 2025

Generated:

The computation results are available as an HDF5 file. View it with silx view properties.h5


Duration: 75.0451488494873
We recommend to use silx to view HDF5 and NPY files, and paraview for NRRD files.

(c) Synchrotron SOLEIL GRADES/EXPSOLEIL - Project code at Gitlab