• Mode 1 calculates the total energy using Gillan's T -> 0 extrapolation of Fermi Temperature Broadening [M.J. Gillan, J. Phys. Condes. Matter 1, 689-711 (1989)]. For more details see the extrapolation page. Note that the results of the Mode 3 calculation are included in SKOUT.
• Mode 2 calculates the T -> 0 extrapolation of the pressure. Note that the results of the Mode 4 calculation are included in SKOUT. (meigen = 1, mpress = 1)
• Mode 3 calculates the only the total energy at the given Fermi Temperature.
• Mode 4 calculates the pressure at the given Fermi Temperature. (meigen = 1, mpress = 1)
• Mode 5 produces the QLMT file lists the eigenvalues as a functions of k-point, and shows the angular-momentum decomposed occupation of each state on each atom. Note that Mode 5 stores the QLMT file in unformatted Fortran form. (meigen = 1)
• Mode 6 is identical to Mode 5 except that the QLMT file is in ASCII form. (meigen = 1)
• Mode 8 produces the QAPW file, which lists the eigenvalues as a function of k-point, in a different manner than the QLMT file.
• Mode 9 produces an ASCII QLMT file, but it only lists the eigenvalues as a function of k-point, with no decomposition of the state.
• Mode 10 produces another QLMT, but it prints out the decoposition of each orbital (s, px, py , ...), rather than lumping to the decomposition together by angular momentum (s, p, or d).
• Other mode numbers may be used as capabilities come on-line. In particular, Mode 7 has been set aside for determining the derivative of the energy with respect to the c/a ratio at constant volume in a tetragonal or hexagonal crystal. We just need someone to produce the appropriate analog of the setvol.f routine. Note that this will involve the differentiation of the output of the rotate.f subroutine with respect to bond angle. A by-hand kludge method of determining the equilibrium c/a ratio is given in Example X (EOS).

Examples

To show the usage of the program, we have provided several examples. They show the construction of the input files and how to obtain the auxillary files needed to run the code, as well has how to interpret the output files.

1. Example 1: Total Energy and Pressure for FCC and BCC
   Shows how to calculate the total energy and pressure as a function of volume for both face-centered cubic and body-centered cubic unit cells.
2. Example 2: Total Energy for HCP
   Shows how to determine the total energy as a function of the c/a ratio at fixed volume for a hexagonal close-packed lattice. This can be easily generalized to the corresponding case in tetragonal lattices, including the L1 ₀ (CuAu) structure.
3. Example 3: Total Energy as a function of Volume for a Binary System
   Shows how to determine the total energy as a function of volume for a binary system. In this case we picked the never observed A15 structure of Cu₃Au, because (1) we had a Cu-Au parametrization file available, and (2) to show that we don't have to be tied to physically observable states to do the calculations.
4. Example 4: Elastic Constant C₁₁-C₁₂ of FCC Cu
   Shows how to use the tight-binding parameters to determine the elastic constant C₁₁-C₁₂ of fcc Copper. It is rather easy to convert this to determine the elastic constant of any other cubic material.
5. Example 5: Elastic Constant C₄₄ of Nb
   Shows another calculation of an elastic constant, this time C₄₄ in Niobium.
6. Example 6: Bain Path
   A study of the behavior of tungsten along the Bain path.
7. Example 7: Electronic Band Structure of Ag
   Shows how to use the auxillary program bandplot.f and gnuplot to construct the electronic band structure of silver.
8. Example 8: Electronic Band Structure of Ta
   Same thing as example 7, now for the bcc metal tantalum.
9. Example 9: Electronic Density of States of HCP Ru
   Shows how to calculate a ``quick and dirty'' electronic density of states (DOS) from the tight-binding parameters of Ruthenium.
10. Example 10: Equation of State and Elastic Constants of HCP Ti
    Determining the elastic constants of crystals with more than one atom in a unit cell can be difficult if the atoms can move under an applied strain without violating symmetry. This is a tutorial on how to calculate the equation of state and elastic constants of one of these materials, hcp Titanium.

11. Example 11: Energy of an Isolated Cluster
    Shows you how to calculate the energy of an isolated cluster of atoms, including a method for entering atomic positions in Cartesian coordinates.
12. Example 12: DOS and Band Structure for Cubic crystals
    Shows how to use a simple Perl script to find and plot the electronic density of states (DOS) and band structure for simple cubic crystals.

13. Example 13: Stacking Fault Energy in Au
    The program example for the CHSSI beta test involves the calculation of the stacking fault energy in Gold, using our new Gold Parameters. This is a good example (of course) of how the static code runs on a parallel machine, so we collect all of the information here.

14. Example 14: Using SKINGEN
    Explains the workings of the SKIN generator, skingen, by reworking several of the previous examples.
15. Example 15: Elastic Constants for Cubic lattices of Pt, W, Ru
    Shows how to determine the elastic constants of cubic materials. For now it only includes the fcc, bcc, and simple cubic lattices. We'll add the diamond structure at a later date.
16. Example 16: Phonon Frequencies using Frozen Phonon Method
    Explains how to use the frozen phonon method to determine phonon frequencies using the static code or other total energy computational techniques. Note that you can use these techniques, coupled with Harold Stokes' FROZSL program to find the phonon frequencies at any high-symmetry k-point of an structure.

17. Example 17: Total Energy and Magnetization of Ferromagnetic Materials
    Shows how to use the spin-polarization capabilities of static to calculate the total energy and magnetization of ferromagnetic materials
18. Example 18: Total Energy and Magnetization of anti-Ferromagnetic Materials
    Shows how to use the spin-polarization capabilities of static to calculate the total energy and magnetization of antiferromagnetic materials