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