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Copy pathINPUT_PARAMETERS.txt
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INPUT_PARAMETERS.txt
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Al ! name
26.99 ! atomic mass [a.m.u]
3 ! number of electrons in the VB or CB
2.7 ! density [g/cm^3]
8.42d0 ! fermi energy [eV]
6320.0 ! speed of sound [m/s]
300.0d0 ! temperature of lattice
12 ! number of OpenMP threads
!------------------------------------------
! All the blocks below are not read by the code, but saved here for convenience
! To use them, simply copy the required material to the tope of the file.
! Each line of the block is self-explanatory, as to allow setting new materials by example.
! For calculations, it requires electronic density of states (DOS) to be present in the directory DOS,
! file name must exactly coincide with the name of the material in the first line in this file.
! DOS for many material can be found, e.g., at https://compmat.org/electron-phonon-coupling/
!------------------------------------------
Ru ! name
101.07 ! atomic mass [a.m.u]
8 ! number of electrons in the VB or CB
12.45 ! density [g/cm^3]
8.22 ! fermi energy [eV]
5970.0 ! speed of sound [m/s]
300.0d0 ! temperature of lattice
24 ! number of OpenMP threads
DOS_Au
196.9665
11
19.3
0.0d0 ! fermi energy [eV]
3240.0
300.0d0 ! temperature of lattice
12 ! number of OpenMP threads
FEG ! name
26.99 ! atomic mass [a.m.u]
3 ! number of electrons in the VB or CB
2.7 ! density [g/cm^3]
11.17d0 ! fermi energy [eV]
6320.0 ! speed of sound [m/s]
300.0d0 ! temperature of lattice
12 ! number of OpenMP threads
DOS_Ni_shifted
58.69 ! atomic mass [a.m.u]
10 ! number of electrons in the VB or CB
8.90 ! density [g/cm^3]
8.65252d0 ! fermi energy [eV]
6320.0 ! speed of sound [m/s]
300.0d0 ! temperature of lattice
12 ! number of OpenMP threads
DOS_Ni
58.69 ! atomic mass [a.m.u]
10 ! number of electrons in the VB or CB
8.90 ! density [g/cm^3]
0.0d0 ! fermi energy [eV]
6320.0 ! speed of sound [m/s]
300.0d0 ! temperature of lattice
10 ! number of OpenMP threads
Ni ! name
58.69 ! atomic mass [a.m.u]
10 ! number of electrons in the VB or CB
8.90 ! density [g/cm^3]
8.7176 ! fermi energy [eV]
6320.0 ! speed of sound [m/s]
300.0d0 ! temperature of lattice
3 ! number of OpenMP threads
Ruthenium_3 ! name
101.07 ! atomic mass [a.m.u]
8 ! number of electrons in the VB or CB
12.45 ! density [g/cm^3]
8.189 ! fermi energy [eV]
5970.0 ! speed of sound [m/s]
300.0d0 ! temperature of lattice
220 ! number of OpenMP threads
Ag ! name
107.8682 ! atomic mass [a.m.u]
11 ! number of electrons in the VB or CB
6.3036 ! density [g/cm^3]
7.455382824 ! fermi energy [eV]
6320.0 ! speed of sound [m/s]
300.0d0 ! temperature of lattice
3 ! number of OpenMP threads