Main menu

When the compiled code is started, the first menu is shown that asks you to choose the DFT code you are working with:

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Choose the input format:

1. open input as CASTEP

2. open input as CETEP / old CASTEP

3. open input as VASP

4. open input as SIESTA

5. QUIT

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Enter 3 for VASP and 4 for SIESTA. If the former case, you will also be asked about the chemical species in your CONTCAR-like file. Then, the main menu appears:

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Choose the problem to solve:

============== DOS options =======================

0. Choose dispersion for the DOS smearing

1. projected DOS calculations from psi2.DOS file

11. proj. DOS calculations from psi2.PRO/PROCAR file

2. projected DOp calculations from psi2.DOp file

3. Total DOS: you need only -> band.out, brill.dat

============== DENSITY options ===================

4. partial density MAP from psi2.MAP

5. total/partial electron density, electrostatic potential

55. spin density

6. manipulation with charge densities

7. z-dependence of partial charge densities

   (in-plane integrated) for any band (state)

8. Transform the charge density for a shifted system

============== ELECTR. potential options =========

9. Coulomb potential (point,line,plane)

10. Quit

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Not all the options are shown at the same time. Also, depending on the code, The menu is split into three sections:

• electronic DOS (does not work for SIESTA yet; some options work only for CASTEP):
  • 0 - here it is possible to plot the total DOS for a number of dispersions used for smearing; this is useful if it is not clear beforehand what value to us; as other DOS related options (11 and 3) allow you to use only one dispersion, go here first to find it;
  • 3 - here you can preview and plot the total DOS; it is possible to smear the DOS as well as to plot several curves with various ranges of bands (states) $[n_{1},n_{2}]$;
  • 11 - this is similar to the previous one, but also allows plotting the $s,p,d-$projected (local) DOS alongside the total DOS;
  • 1 - this is probably the same, but works only for CASTEP [redandant?]
  • 2 - similar to 11, but works with surface layers rather than spheres (only for CASTEP)
• options related to the electron (spin) total (partial) densities; in fact, any object written by a DFT code in the format of the density (like the electrostatic potential produced by VASP, see Section 4) can also be processed here
  • 4 - here, the partial electron density, Eq. (3.2), can be processed; works only for CASTEP
  • 5 - a more powerful option, works for any files in the proper format corresponding to the activated DFT code; could be a partial or total density or an electrostatic potential, etc.
  • 55 - the same as 5, but works particularly for the spin density (appears only for spin-polarised calculations)
  • 6 - a linear combination of two densities can be calculated, works for old CASTEP, VASP and SIESTA
  • 7 - for the partial $z$-densities defined on layers (integrated over $x$, $y$ in the surface plane), Eq. (3.3); implemented only for CASTEP
• 9 - electrostatic potential of the lattice at a point, along a line or within a plane; in all cases works with point charges; however, can calculate the potential from actual wavefunctions in the case of the old CASTEP/CETEP