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Update README.md
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danieleongari authored Oct 25, 2018
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Expand Up @@ -11,10 +11,10 @@ Modified version, which allows to specify additional parameters:
* `mR` (default: 2) Number of "expansion" unit cells to consider in periodic calculation ("real space"). 2 => 5x5x5
* `mK` (default: 2) Number of "expansion" unit cells to consider in periodic calculation ("frequency space"). 2 => 5x5x5
* `eta` (default: 50) Ewald splitting parameter
* `ionizationdata` (default: [ionizationdata.dat](ionizationdata.dat)) File with ionization potentials and electron affinities. Default data are
* `ionizationdata` (default: [ionizationdata.dat](data/ionizationdata.dat)) File with ionization potentials and electron affinities. Default data are
EA: experimental, [T.Andersen et al., 1999](http://aip.scitation.org/doi/10.1063/1.556047)
IP: experimental, [C.E.Moore, 1970](https://nvlpubs.nist.gov/nistpubs/Legacy/NSRDS/nbsnsrds34.pdf)
* `chargecenters` (default: [chargecenters.dat](chargecenters.dat)) File with common oxidation states (lowered, if missing ionizationdata)
* `chargecenters` (default: [chargecenters.dat](data/chargecenters.dat)) File with common oxidation states (lowered, if missing ionizationdata)

### Usage

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