scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

[pre-commit.ci] auto fixes from pre-commit.com hooks 

for more information, see https://pre-commit.ci
This commit is contained in:
pre-commit-ci[bot] 2022-04-04 12:55:09 +00:00
parent 7dcc3c35f7
commit 455ef61dfa
1 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
doc/formulation.md
View File

@ -441,11 +441,11 @@ is {math}`[\text{hartree}/\text{bohr}^2]`. In the default case for the VASP
interface, internally {math}`\Omega_0` is given in {math}`\text{Angstrom}^3`,
while Born charges {math}`Z^{*}` have physical unit of charge ({math}`e_{0}`).
Normally, physical units of Born charges obtained in many calculators are atomic ones.
In atomic units Hartree energy is equal to {math}`1 \text{Ha} = e_{0}^{2}/a_{0}`
({math}`a_{0}` is Bohr radius), therefore the units of charge squared is
{math}`e_{0}^{2}=[\text{hartree}\cdot \text{bohr}]`. In case for the VASP in order
to convert the nonanalytical term, one has to convert units of energy (Ha to eV) and
units of distance (Bohr to Angstrom). In total, the necessary unit conversion is
In atomic units Hartree energy is equal to {math}`1 \text{Ha} = e_{0}^{2}/a_{0}`
({math}`a_{0}` is Bohr radius), therefore the units of charge squared is
{math}`e_{0}^{2}=[\text{hartree}\cdot \text{bohr}]`. In case for the VASP in order
to convert the nonanalytical term, one has to convert units of energy (Ha to eV) and
units of distance (Bohr to Angstrom). In total, the necessary unit conversion is
{math}`(\text{hartree} \rightarrow \text{eV}) \times (\text{bohr} \rightarrow \text{Angstrom})=14.4`.
In the default case of the Wien2k interface, the conversion factor is
{math}`(\text{hartree} \rightarrow \text{mRy})=2000`. For the other interfaces,