Update ti.py | enhancing data precision #32
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change the format of lammps thermo from %.8g (8 significant figures) to %20.6f for concerned thermal quantities. some systems have very large per-atom energy (lower than -1000 eV/atom) While the reference point of the energy could be arbitary that gives even lower values, the deltaE in cared range of thermal conditions is fixed e.g. ~ several meV/atom. Storing the total energy of such systems may run out of significant figures before the cared precision. formats of related data-duplication output files 'data' are also changed from %.6e to %20.6f format of ti.out is also changed from %.8e in to %.12e which stores total energy too
wanghan-iapcm
approved these changes
Jul 5, 2023
fix typo
thermo_modify should be after the thermo_style, and the colum range 4~8 (nooted as 4*8) is dependent on the thermo_style. Developer should add new thermo_modify lines if they add other kinds of ens and corresponding thermol_style.
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change the format of lammps thermo from %.8g (lammps default, 8 significant figures) to %20.6f for concerned thermal quantities.
some systems have very large per-atom energy (lower than -1000 eV/atom) While the reference point of the energy could be arbitary that gives even lower values, the deltaE in cared range of thermal conditions is fixed e.g. ~ several meV/atom. Storing the total energy of such systems may run out of significant figures before the cared precision.
formats of related data-duplication output files 'data' are also changed from %.6e to %20.6f format of ti.out is also changed from %.8e in to %.12e which stores total energy too