Dhanshree PANDEY, Abdus Salam International Centre for Theoretical Physics
Email: dpandey@ictp.it
B57: D. Pandey, N.Seriani, "Publication to be submitted", [missing journal] (2024).
System composition: W_8Ta_19
Number of atoms: 27
Number of atom types: 2
Matrix: Ta
Structure: bcc
Structure details: Alloy
[Bulk structure calculation]
Calculation type: structural relaxation
Code: QE 6.7
Exchange correlation: LDA
kpoints: 5 5 5 0 0 0
Ecut: 816.0 eV
Smearing type: Marzari-Vanderbilt
Smearing energy: 0.14 eV
Electronic density convergence criterion: None
Magnetism included? No
Name: "PAW_LDA"
Class: paw
Semicore? No
URL: https://pseudopotentials.quantum-espresso.org/legacy_tables