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 Kelvin
Ex Ey Ez: external_E_field along x,y,z in V/Angstrom.
exx eyy ezz eyz ezx exy: strain tensor
ux uy uz: dipole displacements in Angstrom
uxux uyuy uzuz uyuz uzux uxuy: cross-terms of dipole displacements in Angstrom^2
dk: dipo_kinetic in eV/u.c.
lr: long_range in eV/u.c.
dEf: dipole_E_field in V/Angstrom
unhar: 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: e2
dkt: 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 pz
ppx ppy ppz ppyz ppzx ppxy: ppx ppy ppz ppyz ppzx ppxy
mx my mz: <ux>, <uy>, <uz> in Angstrom
amx amy amz: <|ux|>, <|uy|>, <|uz|> in Angstrom

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

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