Software to perform semi-empirical solid state Hartree-Fock calculations in the basis of local atomic orbitals. Current version only supports the case when three- and four-centre two-electronic integrals are neglected (NDO and NDDO classes of methods).
To run the program through the NetLab system one must upload a tar.gz archive containing all input text-files described below. To make an archive execute the following command (in Linux):
tar -czvf <name-of-archive>.tar.gz <list-of-input-files>
There are two required input files and three optional in solidum. Mandatory files include a control-file containing all the settings (described below) and a crystal geometry file written in the POSCAR format - see the link for the description. The control-file must be named control.nml, crystal geometry one - POSCAR.
The control-file is a key-value file. It has to start with a &SOLID_HF string and end with /. In this file the User has to define settings and parameters of the calculation by assigning values to the keys described below. Keys have fixed names. The config-file is case insensitive. One can add comments to the file following the sign ! (as it is done in FORTRAN). Comments will be ignored by the program.
The list of the settings available in solidum:
numel - integer argument, number of electrons in the unit cell.
parameterization - string argument, indicating a type of parameterization which is going to be used to calculate the Hamiltonian matrix elements. Possible values are NDO, MNDO, AM1 and PM3. Default value is NDO.
basisType - string argument, describing a type of AO basis set which is going to be used. Possible values are Bun, Kog, MAP and STO. Default value is STO.
iftextdens - logical argument, identifies whether initial guess for the real space density is provided in an input text-file. If so, then the corresponding file must be names density.dat. This option can be also used to restart calculations.
exclude_df - logical argument, identifies whether the program should exclude valence d- and f-orbitals of transition metals from the calculations. This is required when solidum is used whithin EHCF scheme.
numberOfLayers - integer argument, tells how many layers of translations should be accounted for in the calculation. Long range Coulomb interactions are taken into account independently on this parameter by using Ewald summation technique.
ndim - integer argument, indicates dimensionality of the system. Can have value 2 (2D systems) or 3 (3D systems).
nkpoint - integer argument, tells how many k-points should be created along each direction in the MP k-mesh.
max_iter - integer argument, maximum allowed number of SCF iterations.
prec - real argument, required precision of the SCF calculation.
damp - real argument, damping parameter for the density matrix. Can have values from 0.0 to 1.0.
Optional input files include: density.dat containing initial guess for the density matrix, pars containing User-defined atomic parameters and symm describing symmetrization of the density matrix. See Examples/FeNCN directory for the formatting of these files.
The User can specify his own core charges, core attraction parameters, resonance parameters and STO orbital exponents through the optional text-file called pars.
If symmetrization of the density matrix is required, the User can manually provide groups of equivalent atomic orbitals through the optional text-file called symm.
The software produces the following plain text files as an output:
bands.dat - contains calculated band energies and occupations for each k-point.
coeffs.dat - contains expansion coefficents of the band states over atomic Bloch functions.
density.dat - contains real-space density matrices (inside the central cell and intercell ones) in the basis of atomic orbitals.
dos.dat - contains density of states calculated for the unit cell.