NIST Database
Step 1, Download the Energy levels
This step can be done either manually or by using a script.
For manuall download:
visit
https://physics.nist.gov/PhysRefData/ASD/levels_form.html
enter the species and ionization state, e.g.
Z= 3 0
select the Format output to Tab-delimited
select the
g
optionstore the data in a file called
NIST_ELevels<Z><I>.dat
remove all
"
in the file
Automatical download:
type
python3 nist_ELevels2.py -Z <z> -I <i>
, where<z>
is the atomic number and<i>
the ionization state , e.g. -Z 3 -I 0The script will download the data and store it in a file called
NIST_ELevels<Z><I>.dat
.
Step 2, Generate the partition functions
Run python3 nist_partition.py -Z <z> -I <i>
. This script will read
the previously produces file NIST_ELevels<Z><I>.dat
, and writes a *.pf
file.
Step 3, Download atomic masses
visit
https://www.nist.gov/pml/atomic-weights-and-isotopic-compositions-relative-atomic-masses
select
All Elements
select
Linearized ASCII Output
select
All isotopes
click
Get Data
and store the data in a file calledmasses.txt
Step 4, Download the line list
This step can be done either manually or by using a script.
For manuall download:
visit https://physics.nist.gov/PhysRefData/ASD/lines_form.html
enter the species and ionization state, e.g.
Z= 3 0
select
Show Advanced Settings
select the Format output to csv
Select
Wavenumbers (in cm-1)
(keepObserved
,Ritz
andUncertainties
selected)Select
Vacuum (all wavelengths)
Select
g
click
Retrieve Data
and store the data in a file calledNIST_Lines<Z><I>.dat
.remove all
?, =, [,],( and )
from the file
Automatical download:
type
python3 nist_Lines3.py -Z <z> -I <i>
.The script will download the data and store it in a file called
NIST_Lines<Z><I>.dat
.
Step 5, Create <species_name>.param
file and the binary files
All necessary files can be created with:
python3 nist_Lines2.py -Z <z> -I <i>
This step includes the calculation of the natural broadening coefficients. This can take o moment to complete.
Step 6, data path
Include the path of the directory, which contains the obtained binary
files, the *.pf
partition function files and the *.param
file to
the HELIOS-K param.dat
file under pathToData
.
References
NIST gives an example how to cite their work:
Example of how to reference these results:
Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2019).
NIST Atomic Spectra Database (ver. 5.7.1), [Online]. Available: https://physics.nist.gov/asd [2020, July 22].
National Institute of Standards and Technology, Gaithersburg, MD. DOI: https://doi.org/10.18434/T4W30F
@Misc{NIST_ASD,
author = {A.~Kramida and {Yu.~Ralchenko} and
J.~Reader and {and NIST ASD Team}},
HOWPUBLISHED = {{NIST Atomic Spectra Database
(ver. 5.7.1), [Online]. Available:
{\tt{https://physics.nist.gov/asd}} [2020, July 22].
National Institute of Standards and Technology,
Gaithersburg, MD.}},
year = {2019},
}