The electronic band structure of copper
The electronic band structure and density of states were calculated with BURAI. BURAI is a user interface for Quantum Espresso.
This calculation took about 4 hours on an Intel Quadcore i7-6700 with 3.4GHz.
The files used were
espresso.band.in
Input file of the band structure calculation containing all necessary information.
espresso.band1.gnu
Band structure output file of data points [vector k] vs. [Energy in eV]
espresso.dos.in
Input file of the DOS calculation containing all necessary information.
espresso.dos
Data of the calculated DOS [E (eV) dos(E) Int dos(E) EFermi = 16.403 eV]
Cu.pbe-spn-rrkjus_psl.1.0.0.UPF
Used pseudopotential {Author: ADC; Generated using "atomic" code by A. Dal Corso v.5.1.2}
espresso.scf.in
Input file of the SCF calculation containing all necessary information.
espresso.restart_scf8
Output file of the SCF calculation
espresso.log.scf
Additional information about the SCF calculation including results of stress tensor.
Python_Plotting_Code.txt
This is a python code which automatically creates all the figures I have send you from the raw data and saves them accordingly.
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