BaTiO3 coarse-grained molecular dynamics simulations

This repository contains the simulation results for BaTiO3 using coarse-grained molecular dynamics package Feram.

The files (1: data.avg, 2: *.csv) use the space-separated format or comma-separated format.

(1) data.avg columns:T: temperature in KelvinEx Ey Ez: external_E_field along x,y,z in V/Angstrom.exx eyy ezz eyz ezx exy: strain tensorux uy uz: dipole displacements in Angstromuxux uyuy uzuz uyuz uzux uxuy: cross-terms of dipole displacements in Angstrom^2dk: dipo_kinetic in eV/u.c.lr: long_range in eV/u.c.dEf: dipole_E_field in V/Angstromunhar: unharmonic in eV/u.c.s_ho: homo_strain in eV/u.c.c_ho: homo_coupling in eV/u.c.s_inho: inho_strain in eV/u.c.c_inho: inho_coupling in eV/u.c.etot: total energy in eV/u.c.HNP: H_Nose_Poincare in eV/u.c.e2: e2dkt: dipo_kinetic_true in eV/u.c.ak: acuou_kinetic in eV/u.c.sr: short_range in eV/u.c.mod: inho_modulation in eV/u.c.px py pz: px py pzppx ppy ppz ppyz ppzx ppxy: ppx ppy ppz ppyz ppzx ppxymx my mz: , , in Angstromamx amy amz: <|ux|>, <|uy|>, <|uz|> in Angstrom

(2) *.csv contains header in each file.

(3) avg2csv.ipynb contains script to convert files.