Pseudopotentials for high-throughput DFT calculations¶
Reproducing results from http://dx.doi.org/10.1016/j.commatsci.2013.08.053 using different codes.
Key-value pairs¶
category |
One of: fcc, bcc, rocksalt, perovskite, halfheulser, magnetic_moments |
kptdensity |
K-point density in point per Ang^-1 |
linspacestr |
Numpy’s linspace used for scaling the cell along the EOS |
name |
Name of the compound |
project |
Name of the project: “gbrv” |
width |
Electronic temperature |
x |
Strain used to scale the cell along the EOS (see linspacestr) |
Note that there are additional keys not explained above which are specific to the given calculator.
Results¶
First extract the data of the given code and insert it into a new database file. Then use the extract.py script to write the csv formatted file using the data from the new database file. In addition to the csv file a corresponding txt file is created.
categories='fcc bcc rocksalt perovskite halfheusler'
# aims tier2 basis relativistic atomic_zora scalar
ase-db gbrv.db project=gbrv,calculator=aims,basis=tier2 -i gbrv_aims_tier2.db
for category in $categories;
do
python extract.py gbrv_aims_tier2.db $category
done
# gpaw gpaw 09
ase-db gbrv.db project=gbrv,calculator=gpaw,potentials_version=0.9 -i gbrv_gpaw_paw09.db
for category in $categories;
do
python extract.py gbrv_gpaw_paw09.db $category
done
# espresso sg15_oncv 24Jan2015
ase-db gbrv.db project=gbrv,calculator=espresso,potentials=sg15_oncv,potentials_version=24Jan2015 -i gbrv_espresso_sg15_oncv24Jan2015.db
for category in $categories;
do
python extract.py gbrv_espresso_sg15_oncv24Jan2015.db $category
done
# espresso gbrv 1.2
ase-db gbrv.db project=gbrv,calculator=espresso,potentials=gbrv,potentials_version=1.2 -i gbrv_espresso_gbrv1.2.db
for category in $categories;
do
python extract.py gbrv_espresso_gbrv1.2.db $category
done
# dacapo vanderbilt 2
ase-db gbrv.db project=gbrv,calculator=jacapo,potentials=vanderbilt,potentials_version=2 -i gbrv_dacapo_vanderbilt2.db
for category in $categories;
do
python extract.py gbrv_dacapo_vanderbilt2.db $category
done
# exciting iora*
categories='fcc bcc rocksalt'
ase-db gbrv.db project=gbrv,calculator=exciting -i gbrv_exciting.db
for category in $categories;
do
python extract.py gbrv_exciting.db $category
done
Then use the https://svn.fysik.dtu.dk/projects/cmr2/trunk/gbrv/gbrvDelta.py to calculate the Delta factors, e.g.:
python gbrvDelta.py gbrv_aims_tier2.db_fcc_raw.txt gbrv_espresso_gbrv1.2.db_fcc_raw.txt -s
Note: the WIEN2k/VASP results published in http://dx.doi.org/10.1016/j.commatsci.2013.08.053 can be extracted using the https://svn.fysik.dtu.dk/projects/cmr2/trunk/gbrv/gbrv_doi.py script.
Running the calculations again¶
Selected scripts used to obtain the results are available at https://svn.fysik.dtu.dk/projects/cmr2/trunk/gbrv