Repository of data for the journal article:

Title: Accurate and Efficient Computation of the Fundamental Bandgap of the Vacancy-Ordered Double Perovskite Cs2TiBr6
Authors: J. E. Ingall, Edward Linscott, Nicola Colonna, Alister J. Page, Vicki J. Keast
Cite: J. Phys. Chem. C 2024, 128, 22, 9217–9228
DOI: 10.1021/acs.jpcc.3c07957

J. E. Ingall
13th January 2025

Manifest:

./figure1:
README

./figure2:
evgw0
pbe
pkipz

./figure2/evgw0:
cs2tibr6.gw_band.dat
cs2tibr6.gw.win
cs2tibr6.gw.wout
README
yppwan.in

./figure2/pbe:
bands.in
bands.out
cs2tibr6.win
cs2tibr6.wout
fr-scf.in
fr-scf.out
nscf.in
nscf.out
pw2wan.out
yppwan.in

./figure2/pkipz:
bands_interpolated.dat
README

./figure3:
fr
sr

./figure3/fr:
cs2tibr6.gw_band.dat_k6
cs2tibr6.gw.win
cs2tibr6.gw.wout_k6
cs2tibr6.win
cs2tibr6.wout
nscf.in
nscf.out
pw2wan.out
yppwan.in
yppwan.out

./figure3/sr:
cs2tibr6.gw_band.dat
cs2tibr6.gw.win
cs2tibr6.gw.wout
cs2tibr6.win
cs2tibr6.wout
nscf.in
nscf.out
pw2wan.out
yppwan.in
yppwan.out

./figure4:
a
b

./figure4/a:
05_qp_bse-kp16.in
cs2tibr6.gw-dos.dat_1-36
cs2tibr6.gw-dos.dat_37-46
cs2tibr6.gw-dos.dat_total
o-bse-db-qp3782-kp16-diag.jdos_q1_diago_bse

./figure4/b:
05_qp_bse-gw04.in
cs2tibr6.gw-dos.dat_tdos
dos_interpolated.dat
o-bse-db-qp1941-gw04.jdos_q8_diago_bse
README

./figure5:
lferpagv18x700.in
o-lferpagv18x700.eps_q1_inv_rpa_dyson
README

./modified-pp:
Br_fr_pbe_std_nocc_r.oncvpsp.upf
Br_sr_pbe_std_nocc.oncvpsp.upf
Cs_fr_pbe_std_nocc_r.oncvpsp.upf
Cs_sr_pbe_std_nocc.oncvpsp.upf
README
Ti_fr_pbe_std_nocc_r.oncvpsp.upf
Ti_sr_pbe_std_nocc.oncvpsp.upf

./table1:
br6.in
br6.out

./table2:
cs2tibr6.json-ki-pbe
cs2tibr6.json-ki-pbesol
cs2tibr6.json-pkipz-pbe
cs2tibr6.json-pkipz-pbesol
cs2tibr6.json-qki-pbe
cs2tibr6.json-qki-pbesol
cs2tibr6.out-ki-pbe
cs2tibr6.out-ki-pbesol
cs2tibr6.out-pkipz-pbe
cs2tibr6.out-pkipz-pbesol
cs2tibr6.out-qki-pbe
cs2tibr6.out-qki-pbesol
README

./table3:
evgw
g0w0

./table3/evgw:
fr
sr

./table3/evgw/fr:
04_gw04.in
o-gw04.qp

./table3/evgw/sr:
04_gw04.in
o-gw04.qp

./table3/g0w0:
fr
sr

./table3/g0w0/fr:
04_gw_ppa_all_Bz-kp16.in
o-bse-qp3782-kp16.qp

./table3/g0w0/sr:
04_gw_ppa_all_Bz-kp16.in
o-bse-qp1941-kp16.qp

./table4:
README

./table5:
cp2k
qe

./table5/cp2k:
pbe0
pbesol

./table5/cp2k/pbe0:
1125
243
576

./table5/cp2k/pbe0/1125:
0K
300K
eq

./table5/cp2k/pbe0/1125/0K:
cs2tibr6-zg-555-al0d3507-pdos-0K-ALPHA_k1-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-0K-ALPHA_k2-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-0K-ALPHA_k3-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-0K-BETA_k1-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-0K-BETA_k2-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-0K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbe0/1125/300K:
cs2tibr6-zg-555-al0d3705-pdos-300K-ALPHA_k1-1.pdos
cs2tibr6-zg-555-al0d3705-pdos-300K-ALPHA_k2-1.pdos
cs2tibr6-zg-555-al0d3705-pdos-300K-ALPHA_k3-1.pdos
cs2tibr6-zg-555-al0d3705-pdos-300K-BETA_k1-1.pdos
cs2tibr6-zg-555-al0d3705-pdos-300K-BETA_k2-1.pdos
cs2tibr6-zg-555-al0d3705-pdos-300K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbe0/1125/eq:
cs2tibr6-zg-555-al0d3507-pdos-eq-ALPHA_k1-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-eq-ALPHA_k2-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-eq-ALPHA_k3-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-eq-BETA_k1-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-eq-BETA_k2-1.pdos
cs2tibr6-zg-555-al0d3507-pdos-eq-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbe0/243:
0K
300K
eq

./table5/cp2k/pbe0/243/0K:
cs2tibr6-zg-333-al0d3705-pdos-0K-ALPHA_k1-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-0K-ALPHA_k2-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-0K-ALPHA_k3-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-0K-BETA_k1-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-0K-BETA_k2-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-0K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbe0/243/300K:
cs2tibr6-zg-333-al0d3705-pdos-300K-ALPHA_k1-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-300K-ALPHA_k2-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-300K-ALPHA_k3-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-300K-BETA_k1-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-300K-BETA_k2-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-300K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbe0/243/eq:
cs2tibr6-zg-333-al0d3705-pdos-ALPHA_k1-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-ALPHA_k2-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-ALPHA_k3-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-BETA_k1-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-BETA_k2-1.pdos
cs2tibr6-zg-333-al0d3705-pdos-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbe0/576:
0K
300K
eq

./table5/cp2k/pbe0/576/0K:
cs2tibr6-zg-444-al0d3705-pdos-0K-ALPHA_k1-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-0K-ALPHA_k2-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-0K-ALPHA_k3-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-0K-BETA_k1-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-0K-BETA_k2-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-0K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbe0/576/300K:
cs2tibr6-zg-444-al0d3705-pdos-300K-ALPHA_k1-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-300K-ALPHA_k2-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-300K-ALPHA_k3-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-300K-BETA_k1-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-300K-BETA_k2-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-300K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbe0/576/eq:
cs2tibr6-zg-444-al0d3705-pdos-eq-ALPHA_k1-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-eq-ALPHA_k2-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-eq-ALPHA_k3-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-eq-BETA_k1-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-eq-BETA_k2-1.pdos
cs2tibr6-zg-444-al0d3705-pdos-eq-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbesol:
1125
243
576

./table5/cp2k/pbesol/1125:
0K
300K
eq

./table5/cp2k/pbesol/1125/0K:
cs2tibr6-zg-555-pbesol-pdos-0K-ALPHA_k1-1.pdos
cs2tibr6-zg-555-pbesol-pdos-0K-ALPHA_k2-1.pdos
cs2tibr6-zg-555-pbesol-pdos-0K-ALPHA_k3-1.pdos
cs2tibr6-zg-555-pbesol-pdos-0K-BETA_k1-1.pdos
cs2tibr6-zg-555-pbesol-pdos-0K-BETA_k2-1.pdos
cs2tibr6-zg-555-pbesol-pdos-0K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbesol/1125/300K:
cs2tibr6-zg-555-pbesol-pdos-300K-ALPHA_k1-1.pdos
cs2tibr6-zg-555-pbesol-pdos-300K-ALPHA_k2-1.pdos
cs2tibr6-zg-555-pbesol-pdos-300K-ALPHA_k3-1.pdos
cs2tibr6-zg-555-pbesol-pdos-300K-BETA_k1-1.pdos
cs2tibr6-zg-555-pbesol-pdos-300K-BETA_k2-1.pdos
cs2tibr6-zg-555-pbesol-pdos-300K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbesol/1125/eq:
cs2tibr6-zg-555-pbesol-pdos-eq-ALPHA_k1-1.pdos
cs2tibr6-zg-555-pbesol-pdos-eq-ALPHA_k2-1.pdos
cs2tibr6-zg-555-pbesol-pdos-eq-ALPHA_k3-1.pdos
cs2tibr6-zg-555-pbesol-pdos-eq-BETA_k1-1.pdos
cs2tibr6-zg-555-pbesol-pdos-eq-BETA_k2-1.pdos
cs2tibr6-zg-555-pbesol-pdos-eq-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbesol/243:
0K
300K
eq

./table5/cp2k/pbesol/243/0K:
cs2tibr6-zg-333-pbesol-pdos-0K-ALPHA_k1-1.pdos
cs2tibr6-zg-333-pbesol-pdos-0K-ALPHA_k2-1.pdos
cs2tibr6-zg-333-pbesol-pdos-0K-ALPHA_k3-1.pdos
cs2tibr6-zg-333-pbesol-pdos-0K-BETA_k1-1.pdos
cs2tibr6-zg-333-pbesol-pdos-0K-BETA_k2-1.pdos
cs2tibr6-zg-333-pbesol-pdos-0K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbesol/243/300K:
cs2tibr6-zg-333-pbesol-pdos-300K-ALPHA_k1-1.pdos
cs2tibr6-zg-333-pbesol-pdos-300K-ALPHA_k2-1.pdos
cs2tibr6-zg-333-pbesol-pdos-300K-ALPHA_k3-1.pdos
cs2tibr6-zg-333-pbesol-pdos-300K-BETA_k1-1.pdos
cs2tibr6-zg-333-pbesol-pdos-300K-BETA_k2-1.pdos
cs2tibr6-zg-333-pbesol-pdos-300K-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbesol/243/eq:
cs2tibr6-zg-333-pbesol-pdos-ALPHA_k1-1.pdos
cs2tibr6-zg-333-pbesol-pdos-ALPHA_k2-1.pdos
cs2tibr6-zg-333-pbesol-pdos-ALPHA_k3-1.pdos
cs2tibr6-zg-333-pbesol-pdos-BETA_k1-1.pdos
cs2tibr6-zg-333-pbesol-pdos-BETA_k2-1.pdos
cs2tibr6-zg-333-pbesol-pdos-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbesol/576:
0K
300K
eq

./table5/cp2k/pbesol/576/0K:
cs2tibr6-zg-444-pdos-0K-pbe-ALPHA_k1-1.pdos
cs2tibr6-zg-444-pdos-0K-pbe-ALPHA_k2-1.pdos
cs2tibr6-zg-444-pdos-0K-pbe-ALPHA_k3-1.pdos
cs2tibr6-zg-444-pdos-0K-pbe-BETA_k1-1.pdos
cs2tibr6-zg-444-pdos-0K-pbe-BETA_k2-1.pdos
cs2tibr6-zg-444-pdos-0K-pbe-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbesol/576/300K:
cs2tibr6-zg-444-pdos-300K-pbe-ALPHA_k1-1.pdos
cs2tibr6-zg-444-pdos-300K-pbe-ALPHA_k2-1.pdos
cs2tibr6-zg-444-pdos-300K-pbe-ALPHA_k3-1.pdos
cs2tibr6-zg-444-pdos-300K-pbe-BETA_k1-1.pdos
cs2tibr6-zg-444-pdos-300K-pbe-BETA_k2-1.pdos
cs2tibr6-zg-444-pdos-300K-pbe-BETA_k3-1.pdos
scf.inp
scf.out

./table5/cp2k/pbesol/576/eq:
cs2tibr6-zg-444-pdos-eq-pbe-ALPHA_k1-1.pdos
cs2tibr6-zg-444-pdos-eq-pbe-ALPHA_k2-1.pdos
cs2tibr6-zg-444-pdos-eq-pbe-ALPHA_k3-1.pdos
cs2tibr6-zg-444-pdos-eq-pbe-BETA_k1-1.pdos
cs2tibr6-zg-444-pdos-eq-pbe-BETA_k2-1.pdos
cs2tibr6-zg-444-pdos-eq-pbe-BETA_k3-1.pdos
scf.inp
scf.out

./table5/qe:
equil-nscf_333.in
equil-nscf_333.out
equil-nscf_444.in
equil-nscf_444.out
equil-scf_333.in
equil-scf_333.out
equil-scf_444.in
equil-scf_444.out
ZG-nscf_333_0.00K.in
ZG-nscf_333_0.00K.out
ZG-nscf_333_300.00K.in
ZG-nscf_333_300.00K.out
ZG-nscf_444_0.00K.in
ZG-nscf_444_0.00K.out
ZG-nscf_444_300.00K.in
ZG-nscf_444_300.00K.out
ZG-scf_333_0.00K.in
ZG-scf_333_0.00K.out
ZG-scf_333_300.00K.in
ZG-scf_333_300.00K.out
ZG-scf_444_0.00K.in
ZG-scf_444_0.00K.out
ZG-scf_444_300.00K.in
ZG-scf_444_300.00K.out