This page gives hints on how to build a lattice model in multibinit.
The MULTIBINIT software is based on a second-principles approach for lattice dynamics simulations using atomic potentials fitted on first-principles calculations [Wojdel2013]. See the MULTIBINIT user guide. The set up of a lattice model is the first step of the second-principles approach. It has a harmonic part and possibly an anharmonic part. For the harmonic part, see the tutorial below. For the anharmonic part, see other topics namely, the topic for the fit process and the topic for the bound process. Then, one can run a dynamics, see the topic how to run a dynamics.
The First lesson on Multibinit explains how to build a lattice model and to run a dynamics.
Related Input Variables¶
- coefficients values of the COEFFICIENTS
- energy_reference Energy of the refences structure
- ncoeff Number of anharmonic COEFFicients
- ngqpt Number of Grids points for Q PoinTs
- nqshft Number of Q SHiFTs
- analyze_anh_pot ANALYZE ANHarmonic POTential
- dipdip_prt DIPole-DIPole PRinT
- dipdip_range Dipole-Dipole range
- prt_gf_csv Print the Goal-Function values in a CSV file
- test_prt_ph Prt test-set evaluation into file ph_test.nc
Selected Input Files¶