tio2-hole-polarons.zip
tio2-hole-polarons
.DS_Store
6.1 kB
README
2.3 kB
anatase
NEB_paths
I
I-BAND-1.xyz
5.6 kB
I-BAND-10.xyz
5.6 kB
I-BAND-11.xyz
5.6 kB
I-BAND-12.xyz
5.6 kB
I-BAND-13.xyz
5.6 kB
I-BAND-14.xyz
5.6 kB
I-BAND-15.xyz
5.6 kB
I-BAND-16.xyz
5.6 kB
I-BAND-17.xyz
5.6 kB
I-BAND-18.xyz
5.6 kB
I-BAND-19.xyz
5.6 kB
I-BAND-2.xyz
5.6 kB
I-BAND-20.xyz
5.6 kB
I-BAND-21.xyz
5.6 kB
I-BAND-22.xyz
5.6 kB
I-BAND-23.xyz
5.6 kB
I-BAND-3.xyz
5.6 kB
I-BAND-4.xyz
5.6 kB
I-BAND-5.xyz
5.6 kB
I-BAND-6.xyz
5.6 kB
I-BAND-7.xyz
5.6 kB
I-BAND-8.xyz
5.6 kB
I-BAND-9.xyz
5.6 kB
II
II-BAND-1.xyz
5.6 kB
II-BAND-10.xyz
5.6 kB
II-BAND-11.xyz
5.6 kB
II-BAND-12.xyz
5.6 kB
II-BAND-13.xyz
5.6 kB
II-BAND-14.xyz
5.6 kB
II-BAND-15.xyz
5.6 kB
II-BAND-16.xyz
5.6 kB
II-BAND-17.xyz
5.6 kB
II-BAND-18.xyz
5.6 kB
II-BAND-19.xyz
5.6 kB
II-BAND-2.xyz
5.6 kB
II-BAND-20.xyz
5.6 kB
II-BAND-21.xyz
5.6 kB
II-BAND-22.xyz
5.6 kB
II-BAND-23.xyz
5.6 kB
II-BAND-3.xyz
5.6 kB
II-BAND-4.xyz
5.6 kB
II-BAND-5.xyz
5.6 kB
II-BAND-6.xyz
5.6 kB
II-BAND-7.xyz
5.6 kB
II-BAND-8.xyz
5.6 kB
II-BAND-9.xyz
5.6 kB
III
III-BAND-1.xyz
5.6 kB
III-BAND-10.xyz
5.6 kB
III-BAND-11.xyz
5.6 kB
III-BAND-12.xyz
5.6 kB
III-BAND-13.xyz
5.6 kB
III-BAND-14.xyz
5.6 kB
III-BAND-15.xyz
5.6 kB
III-BAND-16.xyz
5.6 kB
III-BAND-17.xyz
5.6 kB
III-BAND-18.xyz
5.6 kB
III-BAND-19.xyz
5.6 kB
III-BAND-2.xyz
5.6 kB
III-BAND-20.xyz
5.6 kB
III-BAND-21.xyz
5.6 kB
III-BAND-22.xyz
5.6 kB
III-BAND-23.xyz
5.6 kB
III-BAND-24.xyz
5.6 kB
III-BAND-3.xyz
5.6 kB
III-BAND-4.xyz
5.6 kB
III-BAND-5.xyz
5.6 kB
III-BAND-6.xyz
5.6 kB
III-BAND-7.xyz
5.6 kB
III-BAND-8.xyz
5.6 kB
III-BAND-9.xyz
5.6 kB
IV
IV-BAND-1.xyz
5.6 kB
IV-BAND-10.xyz
5.6 kB
IV-BAND-11.xyz
5.6 kB
IV-BAND-12.xyz
5.6 kB
IV-BAND-13.xyz
5.6 kB
IV-BAND-14.xyz
5.6 kB
IV-BAND-15.xyz
5.6 kB
IV-BAND-16.xyz
5.6 kB
IV-BAND-17.xyz
5.6 kB
IV-BAND-18.xyz
5.6 kB
IV-BAND-19.xyz
5.6 kB
IV-BAND-2.xyz
5.6 kB
IV-BAND-20.xyz
5.6 kB
IV-BAND-21.xyz
5.6 kB
IV-BAND-22.xyz
5.6 kB
IV-BAND-23.xyz
5.6 kB
IV-BAND-24.xyz
5.6 kB
IV-BAND-3.xyz
5.6 kB
IV-BAND-4.xyz
5.6 kB
IV-BAND-5.xyz
5.6 kB
IV-BAND-6.xyz
5.6 kB
IV-BAND-7.xyz
5.6 kB
IV-BAND-8.xyz
5.6 kB
IV-BAND-9.xyz
5.6 kB
V
V-BAND-1.xyz
5.6 kB
V-BAND-10.xyz
5.6 kB
V-BAND-11.xyz
5.6 kB
V-BAND-12.xyz
5.6 kB
V-BAND-13.xyz
5.6 kB
V-BAND-14.xyz
5.6 kB
V-BAND-15.xyz
5.6 kB
V-BAND-16.xyz
5.6 kB
V-BAND-17.xyz
5.6 kB
V-BAND-18.xyz
5.6 kB
V-BAND-19.xyz
5.6 kB
V-BAND-2.xyz
5.6 kB
V-BAND-20.xyz
5.6 kB
V-BAND-21.xyz
5.6 kB
V-BAND-22.xyz
5.6 kB
V-BAND-23.xyz
5.6 kB
V-BAND-3.xyz
5.6 kB
V-BAND-4.xyz
5.6 kB
V-BAND-5.xyz
5.6 kB
V-BAND-6.xyz
5.6 kB
V-BAND-7.xyz
5.6 kB
V-BAND-8.xyz
5.6 kB
V-BAND-9.xyz
5.6 kB
VI
VI-BAND-1.xyz
5.6 kB
VI-BAND-10.xyz
5.6 kB
VI-BAND-11.xyz
5.6 kB
VI-BAND-12.xyz
5.6 kB
VI-BAND-13.xyz
5.6 kB
VI-BAND-14.xyz
5.6 kB
VI-BAND-15.xyz
5.6 kB
VI-BAND-16.xyz
5.6 kB
VI-BAND-17.xyz
5.6 kB
VI-BAND-18.xyz
5.6 kB
VI-BAND-19.xyz
5.6 kB
VI-BAND-2.xyz
5.6 kB
VI-BAND-20.xyz
5.6 kB
VI-BAND-21.xyz
5.6 kB
VI-BAND-22.xyz
5.6 kB
VI-BAND-23.xyz
5.6 kB
VI-BAND-24.xyz
5.6 kB
VI-BAND-3.xyz
5.6 kB
VI-BAND-4.xyz
5.6 kB
VI-BAND-5.xyz
5.6 kB
VI-BAND-6.xyz
5.6 kB
VI-BAND-7.xyz
5.6 kB
VI-BAND-8.xyz
5.6 kB
VI-BAND-9.xyz
5.6 kB
hole_polaron_ground_state
dftu-4.0
anatase-pbeu-4.0-bulk.xyz
6.5 kB
anatase-pbeu-4.0-hpol.xyz
7.3 kB
pbe0-0.16
anatase-pbe0-0.16-bulk.xyz
6.5 kB
anatase-pbe0-0.16-hpol.xyz
7.3 kB
pw-example.in
2.7 kB
rutile
.DS_Store
6.1 kB
NEB_paths
I
I-BAND-1.xyz
11.0 kB
I-BAND-10.xyz
11.0 kB
I-BAND-11.xyz
11.0 kB
I-BAND-12.xyz
11.0 kB
I-BAND-13.xyz
11.0 kB
I-BAND-14.xyz
11.0 kB
I-BAND-15.xyz
11.0 kB
I-BAND-2.xyz
11.0 kB
I-BAND-3.xyz
11.0 kB
I-BAND-4.xyz
11.0 kB
I-BAND-5.xyz
11.0 kB
I-BAND-6.xyz
11.0 kB
I-BAND-7.xyz
11.0 kB
I-BAND-8.xyz
11.0 kB
I-BAND-9.xyz
11.0 kB
II
II-BAND-1.xyz
11.0 kB
II-BAND-10.xyz
11.0 kB
II-BAND-11.xyz
11.0 kB
II-BAND-12.xyz
11.0 kB
II-BAND-13.xyz
11.0 kB
II-BAND-14.xyz
11.0 kB
II-BAND-15.xyz
11.0 kB
II-BAND-2.xyz
11.0 kB
II-BAND-3.xyz
11.0 kB
II-BAND-4.xyz
11.0 kB
II-BAND-5.xyz
11.0 kB
II-BAND-6.xyz
11.0 kB
II-BAND-7.xyz
11.0 kB
II-BAND-8.xyz
11.0 kB
II-BAND-9.xyz
11.0 kB
III
III-BAND-1.xyz
11.0 kB
III-BAND-10.xyz
11.0 kB
III-BAND-11.xyz
11.0 kB
III-BAND-12.xyz
11.0 kB
III-BAND-13.xyz
11.0 kB
III-BAND-14.xyz
11.0 kB
III-BAND-15.xyz
11.0 kB
III-BAND-2.xyz
11.0 kB
III-BAND-3.xyz
11.0 kB
III-BAND-4.xyz
11.0 kB
III-BAND-5.xyz
11.0 kB
III-BAND-6.xyz
11.0 kB
III-BAND-7.xyz
11.0 kB
III-BAND-8.xyz
11.0 kB
III-BAND-9.xyz
11.0 kB
IV
IV-BAND-1.xyz
11.0 kB
IV-BAND-10.xyz
11.0 kB
IV-BAND-11.xyz
11.0 kB
IV-BAND-12.xyz
11.0 kB
IV-BAND-13.xyz
11.0 kB
IV-BAND-14.xyz
11.0 kB
IV-BAND-15.xyz
11.0 kB
IV-BAND-2.xyz
11.0 kB
IV-BAND-3.xyz
11.0 kB
IV-BAND-4.xyz
11.0 kB
IV-BAND-5.xyz
11.0 kB
IV-BAND-6.xyz
11.0 kB
IV-BAND-7.xyz
11.0 kB
IV-BAND-8.xyz
11.0 kB
IV-BAND-9.xyz
11.0 kB
V
V-BAND-1.xyz
11.0 kB
V-BAND-10.xyz
11.0 kB
V-BAND-11.xyz
11.0 kB
V-BAND-12.xyz
11.0 kB
V-BAND-13.xyz
11.0 kB
V-BAND-14.xyz
11.0 kB
V-BAND-15.xyz
11.0 kB
V-BAND-2.xyz
11.0 kB
V-BAND-3.xyz
11.0 kB
V-BAND-4.xyz
11.0 kB
V-BAND-5.xyz
11.0 kB
V-BAND-6.xyz
11.0 kB
V-BAND-7.xyz
11.0 kB
V-BAND-8.xyz
11.0 kB
V-BAND-9.xyz
11.0 kB
hole_polaron_ground_state
dftu-3.2
rutile-pbeu-3.2-bulk.xyz
12.7 kB
rutile-pbeu-3.2-hpol.xyz
12.9 kB
pbe0-0.16
rutile-pbe0-0.16-bulk.xyz
12.9 kB
rutile-pbe0-0.16-hpol.xyz
12.7 kB