LatticeModel

This page gives hints on how to build a lattice model in multibinit.

Introduction¶

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.

Tutorials¶

The First lesson on Multibinit explains how to build a lattice model and to run a dynamics.

basic:

dipdip DIPole-DIPole interaction
prt_model PRinT the MODEL
test_effpot TEST EFFective POTential

useful:

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

expert:

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¶

paral:

tutomultibinit:

v8:

LatticeModel

Introduction¶

Tutorials¶

Related Input Variables¶

Selected Input Files¶