DynamicsMultibinit

This page gives hints on how to perform a molecular dynamics calculation with the Multibinit package.

Introduction¶

Multibinit uses the molecular dynamics algorithms implemented in the Abinit software (see Molecular dynamics in Abinit). For now, only NPT (ionmov=13) and NVT (ionmov==12) simulations are available.

Tutorials¶

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

basic:

bmass Barostat MASS
dtion Delta Time for IONs
dyn_chksym DYNamics CHeK SYMmetry
dyn_tolsym DYNamics TOLerance on SYMmetries
dynamics Dynamics option for Multibinit
latt_anharm_pot_fname LATTice HARMornic POTential File NAME
latt_friction LATTice dynamics FRICTION parameter
latt_harm_pot_fname LATTice HARMonic POTential File NAME
latt_pot_fname LATTice POTential FileNAME
latt_taup LATTice dynamics relaxation time TAUP
latt_taut LATTice dynamics relaxation time TAUT
latt_test_set_fname LATTice potential TEST SET File NAME
latt_training_set_fname LATTice potential TRAINING SET File NAME
ncell Number of Cell
ncellmat Number of superCELL MATtrix
nctime NetCdf TIME between output of molecular dynamics informations
nnos Number of NOSe masses
ntime Number of TIME step
optcell OPTimize the CELL shape and dimensions
qmass Q thermostat MASS
restartxf RESTART from (X,F) history
strfact STRess FACTor
strtarget STRess TARGET
temperature molecular dynamics TEMPERATURE (in Kelvin)
tolmxf TOLerance on the MaXimal Force

Selected Input Files¶

paral:

v8:

DynamicsMultibinit

Introduction¶

Tutorials¶

Related Input Variables¶

Selected Input Files¶