dos keywords
Density of states calculator
dos.ldos
Determines whether to compute the local density of states. The smearing width and sampling method is the same as the one use in the dos. It can thus be controlled using the keywords kpoint.sigma and qpoint.sampling. The energy at which the local density of states is computed may be controlled using dos.ldosEnergy, or dos.ldosEnergyi and dos.ldosEnergyk. The local density of states can be computed for an energy range using the keyword dos.ldosERange. If the last are not specified, the local density of states is calculated at the Fermi energy. Note that the energies are absolute and in Hartree units as always. One can shift the value of the LDOS energies using dos.ldosShiftEf. The energy units can be controlled using units.energy. If dos.pdos = true, i.e. you are performing some projected DOS calculation, then the corresponding projected LDOS is calculated and saved.
type: scalar
default: false
allowed: true,false
example: dos.ldos = true
dos.ldosEnergy
Energies at which the local density of states is calculated. If dos.ldosEnergy (or alternate keywords) is not specified, the LDOS is calculated at the Fermi energy. Note that this will typically lead to a zero LDOS in semiconductors. The energies are relative to the Fermi energy if dos.ldosShiftEf = true. The Fermi energy is recalculated during the DOS calculation, and hence it may differ from the result of the self-consistent calculation. This keyword has precedence over dos.ldosEnergyi and dos.ldosEnergyk.
type: scalar
example: dos.ldosEnergy = -0.23
dos.ldosEnergyi
Energy band and spin indices used to determine the local density of states energy. The first column indicates the band indices and the second column the spin indices. Since bands generally have a width, more information is required to uniquely determine the LDOS energy from dos.ldosEnergyi. k-points may be specified using dos.ldosEnergyk. If a k-point given by dos.ldosEnergyk is not part of the Monkhorst-Pack grid, the value of the energy at the k-point is linearly interpolated from the available data. If dos.ldosEnergyk is not defined, RESCU calculates the LDOS at the energies corresponding to the top of the energy bands specified by dos.ldosEnergyi. The second entry is optional and it allows to specify the spin indices. The default spin index is 1.
type: array
example: dos.ldosEnergyi = [4 1; 4 2]
dos.ldosEnergyk
K-points used to determine the local density of states energies. Since bands generally have a width, RESCU calculates the LDOS at the energies corresponding to energy bands specified by dos.ldosEnergyi and the k-points specified by dos.ldosEnergyk. If a k-point given by dos.ldosEnergyk is not part of the Monkhorst-Pack grid, the value of the energy at the k-point is linearly interpolated from the available data.
type: array
example: dos.ldosEnergyk = [0 0 0.5;0 0.5 0.5]
dos.ldosERange
The ldos is integrated over the energy range given by dos.ldosERange. This is also refered to as the partial charge. The range is relative to the energy given by the keyword dos.ldosEnergy, whose default value is the Fermi energy. Note that dos.ldosEnergy is itself relative to the Fermi energy if dos.ldosShiftEf = true.
type: array
size: [1,2]
example: dos.ldosERange = [-1,1]
dos.ldosShiftEf
If dos.ldosShiftEf = true, then the values given in dos.ldosEnergy are relative to the Fermi energy.
type: scalar
default: false
example: dos.ldosShiftEf = true
dos.projL
Calculate the density of states projected on atomic orbitals with a specific orbital angular momentum. For example, setting dos.projL = [0,2] will project the DOS on atomic orbitals with orbital angular momentum 0 and 2. It can be combined with other conditions such as dos.projAtom. The default is [] which sums up all orbital angular momentum contributions in the PDOS. An atomic orbital basis must be found in the pseudopotential files.
type: array
default: []
example: dos.projL = [0,1,2]
dos.projM
Calculate the density of states projected on atomic orbitals with a specific z-orbital angular momentum. For example, setting dos.projM = [-1,1] will project the DOS on atomic orbitals with z-orbital angular momentum -1 and 1. It can be combined with other conditions such as dos.projAtom. The default is [] which sums up all z-orbital angular momentum contributions in the PDOS. An atomic orbital basis must be found in the pseudopotential files.
type: array
default: []
example: dos.projM = -2:2
dos.projZ
Calculate the density of states projected on atomic orbitals with a specific zeta-number. For example, setting dos.projZ = 1 will project the DOS on atomic orbitals which are first zeta. It can be combined with other conditions such as dos.projAtom. The default is [] which sums up the contributions of different-zeta orbitals. An atomic orbital basis must be found in the pseudopotential files.
type: array
default: []
example: dos.projZ = [1,2]
dos.projAtom
Calculate the density of states projected on the atomic orbitals of specific atoms. For example, setting dos.projAtom = [221,223] will project the DOS on the atomic orbitals of atoms 221 and 223. It can be combined with other conditions such as dos.projL. The default is [] which sums up the contributions of all atoms. An atomic orbital basis must be found in the pseudopotential files.
type: array
default: []
example: dos.projAtom = 501:520
dos.projSpecies
Calculate the density of states projected on the atomic orbitals of specific species. For example, setting dos.projSpecies = 2 will project the DOS on the atomic orbitals of element 2. It can be combined with other conditions such as dos.projL. The default is [] which sums up the contributions of all species. An atomic orbital basis must be found in the pseudopotential files.
type: array
default: []
example: dos.projSpecies = [5,6]
dos.range
1 x 2 array giving the energy range, relative to the Fermi energy, in Hartree, for which the DOS is calculated.
type: array
example: dos.range = [-0.5,0.5]
dos.resolution
Determines the resolution of the DOS energy axis; in Hartree by default.
type: scalar
default: 0.001
example: dos.resolution = 0.01
dos.status
Determines whether to compute the density of states.
type: scalar
allowed: true,false
example: dos.status = true