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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:


next up previous contents
Next: Calculation of the DOS Up: Detailed description of options Previous: Detailed description of options   Contents
Lev Kantorovich 2006-05-08