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3.8 what='scf_dos'

With this option the code makes a self-consistent calculation followed by a band structure calculation on a uniform mesh of k-points and computes and plots the electronic density of states.
This option does not use the image parallelization and should be used with one image.
This option is controlled by the following variables:

 
deltae        : energy interval for electron dos plot (in Ry).
                Default: real 0.01 Ry.
ndose         : number of energy points in the dos plot.
                Default: determined from previous data
nk1_d, nk2_d, nk3_d : thick mesh for dos calculation.
                Default: integer 16, 16, 16
k1_d, k2_d, k3_d : the shift of the k point mesh.
                Default: integer 1, 1, 1
sigmae         : the smearing used for dos calculation (in eV).
                If 0.0 uses the degauss of the electronic 
                structure calculation in metals and 0.01 Ry 
                in insulators.
                Default: real 0.0 
legauss        : When .TRUE. computes the electronic dos using 
                a gaussian smearing. When .false. uses the same 
                smearing of the electronic structure calculation 
                in metals or gaussian smearing in insulators.
                Default: logical .false.
fleldos        : name of the file that contains the electron dos 
                data.
                Default: character output_eldos.dat
flpseldos      : name of the postscript file that contains the 
                electron dos picture.
                Default: character output_eldos
fleltherm      : name of the file that contains the electron 
                thermodynamic data.
                Default: character output_eltherm.dat
flpseltherm    : name of the postscript file that contains the 
                plot of the electron thermodynamic quantities.
                Default: character 'output_eltherm'

The minimum and maximum energy, as well as the number of bands, are specified as with the option what='scf_bands'. However with the present option no energy shift is applied to the bands and the minimum and maximum energies refer to the unshifted eigenvalues. Note that after a calculation with what='scf_dos' you can run the tool code epsilon_tpw.x to evaluate the frequency dependent dielectric constant (for insulators only).
With this option, in the metallic case, the code computes the electronic thermodynamic quantities of a gas of independent electrons whose energy levels give the calculated density of states and produces a postscript file with the electronic excitation energy, free energy, entropy, and constant strain heat capacity as a function of temperature. The zero of the electron energy is the energy at the smallest temperature required in input when it is lower than 4 K or 4 K.

Number of tasks for this option: 1.


next up previous contents
Next: 3.9 what='plot_bz' Up: 3. Input variables Previous: 3.7 what='scf_2d_bands'   Contents
2024-09-24