Relaxations.zip
Relaxations
DFT_relaxations
P3HT
step1
CONTCAR
11.3 kB
CONTCAR_inter1
11.3 kB
CONTCAR_inter1_cart.vasp
6.0 kB
DOSCAR
11.1 kB
EIGENVAL
23.1 kB
IBZKPT
357 Bytes
INCAR
475 Bytes
KPOINTS
226 Bytes
OSZICAR
920.3 kB
OUTCAR
109.5 MB
PCDAT
234 Bytes
POSCAR
6.0 kB
POSCAR_start
6.0 kB
POTCAR
427.9 kB
POTCAR_SCH
427.9 kB
REPORT
0 Bytes
XDATCAR
7.3 MB
errors.vasp
0 Bytes
output.vasp
1.1 MB
run.vasp
714 Bytes
vasprun.xml
29.0 MB
step2
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
23.1 kB
IBZKPT
357 Bytes
INCAR
477 Bytes
KPOINTS
226 Bytes
OSZICAR
280.9 kB
OUTCAR
25.5 MB
PCDAT
234 Bytes
POSCAR
11.3 kB
POTCAR
427.9 kB
REPORT
0 Bytes
XDATCAR
1.6 MB
errors.vasp
0 Bytes
output.vasp
366.1 kB
run.vasp
714 Bytes
vasprun.xml
6.7 MB
step3
CONTCAR
11.3 kB
DOSCAR
11.1 kB
EIGENVAL
23.1 kB
IBZKPT
357 Bytes
INCAR
472 Bytes
KPOINTS
226 Bytes
OSZICAR
17.6 kB
OUTCAR
1.7 MB
PCDAT
234 Bytes
POSCAR
11.3 kB
POTCAR
427.9 kB
REPORT
0 Bytes
XDATCAR
99.7 kB
errors.vasp
0 Bytes
output.vasp
26.8 kB
run.vasp
714 Bytes
vasprun.xml
518.2 kB
PE
step1_starting_from_Huan2020_structure
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
278.5 kB
IBZKPT
28.9 kB
INCAR
478 Bytes
KPOINTS
228 Bytes
OSZICAR
56.0 kB
OUTCAR
24.7 MB
PCDAT
234 Bytes
POSCAR
985 Bytes
POSCAR_PE_ortho_known_PhonopySymmetry
985 Bytes
POTCAR
271.7 kB
REPORT
0 Bytes
XDATCAR
51.7 kB
errors.vasp
0 Bytes
output.vasp
75.1 kB
run.vasp
714 Bytes
vasprun.xml
803.2 kB
step2
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
278.5 kB
IBZKPT
28.9 kB
INCAR
479 Bytes
INCAR_unit_cell_relaxation
390 Bytes
KPOINTS
228 Bytes
OSZICAR
16.1 kB
OUTCAR
7.4 MB
PCDAT
234 Bytes
POSCAR
1.6 kB
POTCAR
271.7 kB
REPORT
0 Bytes
XDATCAR
15.5 kB
errors.vasp
0 Bytes
output.vasp
23.8 kB
run.vasp
714 Bytes
vasprun.xml
494.0 kB
step3
CONTCAR
1.6 kB
CONTCAR_new_save
988 Bytes
DOSCAR
11.1 kB
EIGENVAL
278.5 kB
IBZKPT
28.9 kB
INCAR
478 Bytes
INCAR_atomic_relaxation
389 Bytes
KPOINTS
228 Bytes
OSZICAR
1.8 kB
OUTCAR
459.7 kB
PCDAT
234 Bytes
POSCAR
1.6 kB
POTCAR
271.7 kB
REPORT
0 Bytes
XDATCAR
860 Bytes
errors.vasp
0 Bytes
output.vasp
4.9 kB
run.vasp
714 Bytes
vasprun.xml
375.7 kB
step4
CONTCAR
1.6 kB
DOSCAR
11.1 kB
EIGENVAL
11.8 kB
IBZKPT
1.3 kB
INCAR
453 Bytes
KPOINTS
224 Bytes
OSZICAR
3.1 kB
OUTCAR
146.1 kB
PCDAT
234 Bytes
POSCAR
988 Bytes
POTCAR
271.7 kB
REPORT
0 Bytes
XDATCAR
1.6 kB
errors.vasp
0 Bytes
output.vasp
6.6 kB
run.vasp
714 Bytes
vasprun.xml
69.9 kB
PT
step1_PT_molecule_relaxations
step1.1
aims.job
635 Bytes
control.in
7.0 kB
errors.aims
365 Bytes
geometry.in
769 Bytes
geometry.in.next_step
1.5 kB
geometry_out.in
1.5 kB
geometry_start.in
769 Bytes
hessian.aims
14.1 kB
output.aims
2.0 MB
step1.2
aims.job
634 Bytes
control.in
7.0 kB
errors.aims
365 Bytes
geometry.in
1.2 kB
geometry.in.next_step
1.5 kB
hessian.aims
20.8 kB
output.aims
1.4 MB
step1.3_testing_torsion
aims.job
634 Bytes
control.in
7.0 kB
errors.aims
365 Bytes
geom_out.in
1.5 kB
geometry.in
721 Bytes
geometry.in.next_step
1.5 kB
geometry_start.in
721 Bytes
hessian.aims
20.8 kB
output.aims
3.5 MB
step1.4
aims.job
634 Bytes
control.in
7.2 kB
errors.aims
365 Bytes
geometry.in
1.2 kB
geometry.in.next_step
1.2 kB
output.aims
1.0 MB
step2
aims.job
635 Bytes
control.in
7.0 kB
errors.aims
365 Bytes
geometry.in
1.3 kB
geometry.in.next_step
2.3 kB
geometry_next_step.in
2.3 kB
geometry_out.in
2.3 kB
geometry_start.in
1.3 kB
hessian.aims
69.2 kB
output.aims
34.6 MB
step3
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
17.6 kB
IBZKPT
657 Bytes
INCAR
478 Bytes
KPOINTS
226 Bytes
OSZICAR
161.0 kB
OUTCAR
9.6 MB
PCDAT
234 Bytes
POSCAR
1.8 kB
POSCAR_start.vasp
1.8 kB
POTCAR
427.9 kB
POTCAR_SCH
427.9 kB
XDATCAR
287.4 kB
output.vasp
211.4 kB
run.vasp
714 Bytes
vasprun.xml
1.8 MB
step4
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
39.3 kB
IBZKPT
1.4 kB
INCAR
479 Bytes
KPOINTS
226 Bytes
OSZICAR
139.2 kB
OUTCAR
12.8 MB
PCDAT
234 Bytes
POSCAR
2.0 kB
POTCAR
427.9 kB
XDATCAR
252.6 kB
output.vasp
184.0 kB
run.vasp
714 Bytes
vasprun.xml
1.6 MB
step5
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
26.3 kB
IBZKPT
957 Bytes
INCAR
475 Bytes
KPOINTS
226 Bytes
OSZICAR
2.9 kB
OUTCAR
203.1 kB
PCDAT
234 Bytes
POSCAR
3.4 kB
POTCAR
427.9 kB
XDATCAR
3.9 kB
output.vasp
7.3 kB
run.vasp
714 Bytes
vasprun.xml
95.5 kB
step6
CONTCAR
3.4 kB
DOSCAR
11.1 kB
EIGENVAL
26.3 kB
IBZKPT
957 Bytes
INCAR
478 Bytes
KPOINTS
226 Bytes
OSZICAR
4.5 kB
OUTCAR
347.1 kB
PCDAT
234 Bytes
POSCAR
3.4 kB
POTCAR
427.9 kB
XDATCAR
6.7 kB
mlp.80s-119808,l49.btr
179 Bytes
output.vasp
9.6 kB
run.vasp
714 Bytes
vasprun.xml
116.3 kB
Relaxed_unit_cells
DFT
P3HT
POSCAR
11.3 kB
PE
POSCAR
1.6 kB
PT
POSCAR
3.4 kB
MTP_MD
P3HT
relaxed.cfg
10.6 kB
PE
relaxed.cfg
1.8 kB
PT
relaxed.cfg
3.4 kB
MTP_phonon
P3HT
relaxed.cfg
10.6 kB
PE
relaxed.cfg
1.8 kB
PT
relaxed.cfg
3.4 kB