COF-316-NOMAD.zip
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COF-316-NOMAD
COF-316
COF-316
11-layer-2Ne
aims.out
3.4 MB
control.in
15.6 kB
geometry.in
43.0 kB
run_aims.sh
923 Bytes
aims.out
6.6 MB
control.in
12.9 kB
geometry.in
5.5 kB
geometry.in.next_step
5.8 kB
hartree-adjusted
aims.out
3.4 MB
control.in
13.0 kB
cube_001_hartree_potential.cube
98.1 MB
geometry.in
42.9 kB
run_aims.sh
923 Bytes
~$shifts.xlsx
165 Bytes
hessian.aims
622.7 kB
run_aims.sh
923 Bytes
COF-316-intermediate-opt
aims.out
56.3 MB
control.in
10.2 kB
geometry.in
5.2 kB
geometry.in.next_step
5.8 kB
hessian.aims
622.7 kB
run_aims.sh
923 Bytes
COF-316li-intermediate-opt
aims.out
25.9 MB
control.in
10.2 kB
geometry.in
5.5 kB
geometry.in.next_step
5.8 kB
hessian.aims
622.7 kB
run_aims.sh
923 Bytes
COF-316li-tight-opt
11-layers-2Ne
aims.out
3.4 MB
control.in
15.6 kB
geometry.in
43.1 kB
run_aims.sh
923 Bytes
slurm-835790.out
275 Bytes
11-layers-2Ne-corr
aims.out
3.4 MB
control.in
15.6 kB
geometry.in
43.1 kB
run_aims.sh
923 Bytes
slurm-839481.out
275 Bytes
aims.out
23.0 MB
carbons.txt
152 Bytes
control.in
12.9 kB
correction.xlsx
16.1 kB
double-layer.png
136.5 kB
geometry.in
5.5 kB
geometry.in.next_step
5.8 kB
hartree
aims.out
3.4 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
43.1 kB
run_aims.sh
923 Bytes
slurm-856331.out
275 Bytes
hessian.aims
622.7 kB
new-Ne.xlsx
16.1 kB
run_aims.sh
923 Bytes
slurm-817533.out
330 Bytes
slurm-817552.out
275 Bytes
stack-11-li
43.0 kB
stack-11-li.xlsx
56.0 kB
stack-2
7.9 kB
COF2-316-intermediate-opt
aims.out
27.6 MB
control.in
10.2 kB
geometry.in
7.8 kB
geometry.in.next_step
10.8 kB
hessian.aims
2.4 MB
run_aims.sh
923 Bytes
COF2-316-tight-opt
12-layers-2Ne
aims.out
3.7 MB
control.in
15.6 kB
geometry.in
46.7 kB
run_aims.sh
923 Bytes
aims.out
1.6 MB
control.in
12.9 kB
geometry.in
10.5 kB
geometry.in.next_step
10.8 kB
hartree-adjusted
aims.out
3.7 MB
control.in
13.0 kB
cube_001_hartree_potential.cube
98.1 MB
geometry.in
46.6 kB
run_aims.sh
923 Bytes
hessian.aims
2.4 MB
run_aims.sh
923 Bytes
COF2-316li-intermediate-opt
aims.out
74.2 MB
COF-316-CH2NH2
6-CH2NH2-int-in-UC-COF-316
aims.out
27.2 MB
control.in
10.1 kB
geometry.in
4.3 kB
geometry.in.next_step
7.1 kB
hessian.aims
935.7 kB
intermediate-in.gjf
7.9 kB
intermediate-in.xyz
6.3 kB
run_aims.sh
923 Bytes
6-CH2NH2-int-out-UC-COF-316
aims.out
47.8 MB
control.in
10.1 kB
final.xyz
4.4 kB
geometry.in
4.3 kB
geometry.in.next_step
7.1 kB
hessian.aims
935.7 kB
intermediate-out.gjf
7.9 kB
intermediate-out.xyz
6.3 kB
run_aims.sh
923 Bytes
6-CH2NH2-intermediate-UC-COF-316
aims.out
50.5 MB
control.in
10.1 kB
geometry.in
4.3 kB
geometry.in.next_step
7.1 kB
geometry.xyz
6.3 kB
hessian.aims
935.7 kB
intermediate-result.xyz
4.4 kB
intermediate.gjf
4.3 kB
run_aims.sh
923 Bytes
slurm-480099.out
419 Bytes
starting.gjf
7.9 kB
6-CH2NH2-tight-in-UC-COF-316
11-layer-2Ne
aims.out
4.1 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
54.4 kB
run_aims.sh
923 Bytes
aims.out
1.4 MB
control.in
12.9 kB
geometry.in
6.8 kB
geometry.in.next_step
7.1 kB
hessian.aims
935.7 kB
run_aims.sh
923 Bytes
6-CH2NH2-tight-in-opt
11-layer-2Ne
aims.out
4.1 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
54.5 kB
run_aims.sh
923 Bytes
aims.out
3.8 MB
aims.out.step1
77.5 MB
control.in
12.9 kB
geometry.in
6.8 kB
geometry.in.next_step
7.1 kB
geometry.in.step1
6.8 kB
hartree-adjusted
aims.out
4.1 MB
control.in
13.0 kB
cube_001_hartree_potential.cube
98.1 MB
geometry.in
54.4 kB
run_aims.sh
923 Bytes
hessian.aims
985.6 kB
run_aims.sh
923 Bytes
6-CH2NH2-tight-out-UC-COF-316
11-layer-2Ne
aims.out
4.1 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
54.4 kB
run_aims.sh
923 Bytes
aims.out
1.4 MB
control.in
12.9 kB
geometry.in
6.8 kB
geometry.in.next_step
7.1 kB
hessian.aims
935.7 kB
run_aims.sh
923 Bytes
6-CH2NH2-tight-out-opt
11-layer-2Ne
aims.out
4.1 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
54.5 kB
run_aims.sh
923 Bytes
aims.out
52.4 MB
control.in
12.9 kB
geometry.in
6.8 kB
geometry.in.next_step
7.1 kB
hartree-adjusted
aims.out
4.1 MB
control.in
13.0 kB
cube_001_hartree_potential.cube
98.1 MB
geometry.in
54.4 kB
run_aims.sh
923 Bytes
hessian.aims
985.6 kB
run_aims.sh
923 Bytes
COF-316-CNOHNH2
6-CNOHNH2-tight-UC-COF-316
11-layer-2Ne
aims.out
4.4 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
57.3 kB
run_aims.sh
923 Bytes
aims.out
24.4 MB
aims.out.step1
67.0 MB
control.in
12.9 kB
geometry.in
4.6 kB
geometry.in.next_step
7.5 kB
geometry.in.step1
4.5 kB
hessian.aims
1.0 MB
run_aims.sh
923 Bytes
6-CNOHNH2-tight-UC-COF-360.gjf
8.3 kB
6-CNOHNH2-tight-UC-COF-360.xyz
6.6 kB
6-CNOHNH2-tight-opt
11-layer-2Ne
001_0.3_-0.7.png
5.4 MB
001_1.0_-1.0.png
5.2 MB
010_0.3_-0.7.png
9.8 MB
010_1.0_-1.0.png
10.7 MB
100_0.3_-0.7.png
10.7 MB
100_1.0_-1.0.png
10.4 MB
aims.out
4.4 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
57.4 kB
run_aims.sh
923 Bytes
slurm-477253.out
275 Bytes
test.png
31.3 MB
test2.png
10.4 MB
aims.out
45.5 MB
control.in
12.9 kB
geometry.in
7.2 kB
geometry.in.next_step
7.5 kB
hartree-adjusted
aims.out
4.3 MB
control.in
13.0 kB
cube_001_hartree_potential.cube
98.1 MB
geometry.in
57.3 kB
run_aims.sh
923 Bytes
hessian.aims
1.1 MB
run_aims.sh
923 Bytes
6-CNOHNH2li-tight-opt
aims.out
19.6 MB
control.in
12.9 kB
geometry.in
7.2 kB
geometry.in.next_step
7.5 kB
hessian.aims
1.1 MB
run_aims.sh
923 Bytes
COF-316-CONH2
2-CONH2-intermediate-UC-COF-316
aims.out
7.4 MB
control.in
10.2 kB
geometry.in
3.7 kB
geometry.in.next_step
6.1 kB
run_aims.sh
923 Bytes
2-CONH2-intermediate-opt
aims.out
7.5 MB
control.in
10.2 kB
from-gv.gjf
6.6 kB
from-gv.xyz
5.3 kB
geometry.in
3.7 kB
geometry.in.try1
5.8 kB
run_aims.sh
923 Bytes
2-CONH2-tight-UC-COF-316
aims.out
18.7 MB
control.in
12.9 kB
geometry.in
3.7 kB
geometry.in.next_step
6.1 kB
hessian.aims
663.6 kB
run_aims.sh
923 Bytes
2-CONH2-tight-opt
11-layers-2Ne
aims.out
3.6 MB
control.in
15.6 kB
geometry.in
45.5 kB
run_aims.sh
923 Bytes
aims.out
19.6 MB
aims.out.step1
39.8 MB
control.in
12.9 kB
geometry.in
5.8 kB
geometry.in.next_step
6.1 kB
geometry.in.step1
3.7 kB
hessian.aims
705.7 kB
run_aims.sh
923 Bytes
4-CONH2-intermediate-UC-COF-316
aims.out
29.3 MB
control.in
10.2 kB
geometry.in
6.2 kB
geometry.in.next_step
6.5 kB
hessian.aims
749.1 kB
run_aims.sh
923 Bytes
4-CONH2-intermediate-opt
aims.out
41.5 MB
control.in
10.2 kB
geometry.in
6.2 kB
geometry.in.next_step
6.5 kB
hessian.aims
793.8 kB
run_aims.sh
923 Bytes
4-CONH2-tight-UC-COF-316
aims.out
5.7 MB
control.in
12.9 kB
geometry.in
6.2 kB
geometry.in.next_step
6.5 kB
hessian.aims
749.1 kB
run_aims.sh
923 Bytes
4-CONH2-tight-opt
11-layers-2Ne
aims.out
3.8 MB
control.in
15.6 kB
geometry.in
48.7 kB
run_aims.sh
923 Bytes
aims.out
5.5 MB
control.in
12.9 kB
geometry.in
6.2 kB
geometry.in.next_step
6.5 kB
hessian.aims
793.8 kB
run_aims.sh
923 Bytes
6-CONH2-tight-UC-COF-316
11-layer-2Ne
aims.out
4.0 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
51.5 kB
run_aims.sh
923 Bytes
aims.out
16.4 MB
control.in
12.9 kB
geometry.in
4.1 kB
geometry.in.next_step
6.8 kB
hessian.aims
839.8 kB
run_aims.sh
923 Bytes
6-CONH2-tight-opt
11-layer-2Ne
aims.out
4.0 MB
control.in
15.6 kB
geometry.in
51.6 kB
run_aims.sh
923 Bytes
aims.out
27.2 MB
control.in
12.9 kB
geometry.in
6.2 kB
geometry.in.next_step
6.8 kB
hartree-adjusted
aims.out
4.0 MB
control.in
13.0 kB
cube_001_hartree_potential.cube
98.1 MB
geometry.in
51.5 kB
run_aims.sh
923 Bytes
slurm-1222564.out
275 Bytes
hessian.aims
887.1 kB
run_aims.sh
922 Bytes
6-CONH2li-tight-opt
11-layers-2Ne
aims.out
4.0 MB
control.in
15.6 kB
geometry.in
51.6 kB
run_aims.sh
923 Bytes
aims.out
66.3 MB
control.in
12.9 kB
geometry.in
6.5 kB
geometry.in.next_step
6.8 kB
hartree-adjusted
aims.out
4.0 MB
control.in
13.0 kB
cube_001_hartree_potential.cube
98.1 MB
geometry.in
51.5 kB
run_aims.sh
923 Bytes
hessian.aims
887.1 kB
run_aims.sh
923 Bytes
COF-316-COOH
6-COOH-intermediate
aims.out
27.8 MB
control.in
7.8 kB
geometry.in
8.2 kB
geometry.in.next_step
12.2 kB
hessian.aims
3.0 MB
run_aims.sh
923 Bytes
6-COOH-tight-UC-COF-316
11-layer-2Ne
aims.out
3.8 MB
control.in
12.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
48.7 kB
run_aims.sh
923 Bytes
slurm-495851.out
273 Bytes
aims.out
3.2 MB
control.in
9.9 kB
geometry.in
5.9 kB
geometry.in.next_step
6.5 kB
hessian.aims
749.1 kB
run_aims.sh
923 Bytes
slurm-495629.out
273 Bytes
stack-11
48.6 kB
stack-11-COOH.xlsx
62.4 kB
6-COOH-tight-opt
11-layer-2Ne
aims.out
3.8 MB
control.in
12.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
48.7 kB
run_aims.sh
923 Bytes
aims.out
10.0 MB
control.in
9.9 kB
geometry.coloring
6.5 kB
geometry.in
6.2 kB
geometry.in.next_step
6.5 kB
hartree-adjusted
aims.out
3.8 MB
control.in
9.9 kB
cube_001_hartree_potential.cube
98.1 MB
geometry.in
48.6 kB
run_aims.sh
923 Bytes
hessian.aims
793.8 kB
run_aims.sh
923 Bytes
6-COOHli-tight-opt
aims.out
28.3 MB
control.in
9.9 kB
geometry.in
6.2 kB
geometry.in.next_step
6.5 kB
hessian.aims
793.8 kB
run_aims.sh
923 Bytes
COF-3166COOH.gjf
7.0 kB
COF-3166COOH.txt
5.7 kB
COF-3166COOHa.gjf
7.0 kB
COF-3166COOHa.txt
5.7 kB
COF-3166COOHb.gjf
7.0 kB
COF-3166COOHb.txt
5.7 kB
COF-316-F
1F5H-intermediate-opt
aims.out
4.5 MB
control.in
10.6 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
1F5H-tight-opt
11-layers-2Ne
aims.out
3.2 MB
control.in
15.4 kB
geometry.in
40.1 kB
run_aims.sh
923 Bytes
aims.out
3.2 MB
control.in
12.7 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
2F4H-intermediate-opt
aims.out
7.0 MB
control.in
10.6 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
2F4H-tight-opt
11-layers-2Ne
aims.out
3.2 MB
control.in
15.4 kB
geometry.in
40.1 kB
run_aims.sh
923 Bytes
aims.out
3.2 MB
control.in
12.7 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
slurm-754542.out
275 Bytes
3F3H-intermediate-opt
aims.out
7.0 MB
control.in
10.6 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
3F3H-tight-opt
11-layers-2Ne
aims.out
3.2 MB
control.in
15.4 kB
geometry.in
40.0 kB
run_aims.sh
923 Bytes
aims.out
4.1 MB
control.in
12.7 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
4F2H-intermediate-opt
aims.out
7.2 MB
control.in
10.6 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
4F2H-tight-opt
11-layers-2Ne
aims.out
3.2 MB
control.in
15.4 kB
geometry.in
40.0 kB
run_aims.sh
923 Bytes
aims.out
2.8 MB
control.in
12.7 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
5F1H-intermediate-opt
aims.out
6.7 MB
control.in
10.6 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
5F1H-tight-opt
11-layers-2Ne
aims.out
3.2 MB
control.in
15.4 kB
geometry.in
40.0 kB
run_aims.sh
923 Bytes
aims.out
3.1 MB
control.in
12.7 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
6F-intermediate-UC-COF-316
aims.out
7.0 MB
control.in
10.6 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
508.0 kB
run_aims.sh
923 Bytes
6F-intermediate-opt
aims.out
9.8 MB
control.in
10.6 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
6F-tight-UC-COF-316
11-layers-2Ne
aims.out
3.2 MB
control.in
15.4 kB
geometry.in
40.1 kB
run_aims.sh
923 Bytes
aims.out
1.1 MB
control.in
12.7 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
508.0 kB
run_aims.sh
923 Bytes
6F-tight-opt
11-layers-2Ne
aims.out
3.2 MB
control.in
15.4 kB
geometry.in
40.0 kB
run_aims.sh
923 Bytes
aims.out
3.1 MB
control.in
12.7 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
6Fli-tight-opt
.aims.out.swp
86.0 kB
aims.out
7.8 MB
continued
aims.out
44.8 MB
control.in
12.7 kB
geometry.in
3.7 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
slurm-835188.out
275 Bytes
control.in
12.7 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
COF-316-H
1H-tight-UC-COF-316
aims.out
11.5 MB
control.in
12.9 kB
geometry.in
3.4 kB
geometry.in.next_step
5.7 kB
hessian.aims
570.3 kB
run_aims.sh
923 Bytes
1H-tight-opt
11-layer-2Ne
aims.out
3.4 MB
control.in
15.6 kB
geometry.in
42.5 kB
run_aims.sh
923 Bytes
aims.out
16.6 MB
control.in
12.9 kB
geometry.in
3.4 kB
geometry.in.next_step
5.7 kB
hessian.aims
609.4 kB
run_aims.sh
923 Bytes
1Hli-tight-opt
aims.out
1.6 MB
aims.out.step1
67.6 MB
control.in
12.9 kB
geometry.in
5.4 kB
geometry.in.next_step
5.7 kB
geometry.in.step1
5.2 kB
hessian.aims
609.4 kB
run_aims.sh
923 Bytes
slurm-881204.out
275 Bytes
2H-tight-UC-COF-316
aims.out
11.1 MB
control.in
12.9 kB
geometry.in
3.4 kB
geometry.in.next_step
5.7 kB
hessian.aims
557.6 kB
run_aims.sh
923 Bytes
2H-tight-opt
11-layer-2Ne
aims.out
3.3 MB
control.in
15.6 kB
geometry.in
42.0 kB
run_aims.sh
923 Bytes
aims.out
18.2 MB
control.in
12.9 kB
geometry.in
3.4 kB
geometry.in.next_step
5.7 kB
hessian.aims
596.2 kB
run_aims.sh
923 Bytes
2Hli-tight-opt
aims.out
6.2 MB
continue
aims.out
20.8 MB
control.in
12.9 kB
geometry.in
3.9 kB
geometry.in.next_step
5.7 kB
hessian.aims
596.2 kB
run_aims.sh
923 Bytes
slurm-868967.out
275 Bytes
control.in
12.9 kB
geometry.in
5.1 kB
geometry.in.next_step
5.7 kB
hessian.aims
596.2 kB
run_aims.sh
923 Bytes
3H-tight-UC-COF-316
11-layer-2Ne
aims.out
3.3 MB
control.in
15.6 kB
geometry.in
41.6 kB
run_aims.sh
923 Bytes
aims.out
11.7 MB
control.in
12.9 kB
geometry.in
3.4 kB
geometry.in.next_step
5.6 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
3H-tight-opt
11-layer-2Ne
aims.out
3.3 MB
control.in
15.6 kB
geometry.in
41.6 kB
run_aims.sh
923 Bytes
aims.out
19.1 MB
control.in
12.9 kB
geometry.in
3.4 kB
geometry.in.next_step
5.6 kB
hessian.aims
583.2 kB
run_aims.sh
923 Bytes
3Ha-tight-UC-COF-316
aims.out
11.5 MB
control.in
12.9 kB
geometry.in
3.4 kB
geometry.in.next_step
5.6 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
3Ha-tight-opt
11-layer-2Ne
aims.out
3.3 MB
control.in
15.6 kB
geometry.in
41.5 kB
run_aims.sh
923 Bytes
slurm-453420.out
275 Bytes
aims.out
18.9 MB
control.in
12.9 kB
geometry.in
3.4 kB
geometry.in.next_step
5.6 kB
hessian.aims
583.2 kB
run_aims.sh
923 Bytes
3Hli-tight-opt
aims.out
6.9 MB
continue
aims.out
27.8 MB
control.in
12.9 kB
geometry.in
3.9 kB
geometry.in.next_step
5.6 kB
hessian.aims
583.2 kB
run_aims.sh
923 Bytes
slurm-868959.out
275 Bytes
control.in
12.9 kB
geometry.in
5.1 kB
geometry.in.next_step
5.6 kB
hessian.aims
583.2 kB
run_aims.sh
923 Bytes
3Hmix-tight-UC-COF-316
11-layer-2Ne
aims.out
3.3 MB
control.in
15.6 kB
geometry.in
41.6 kB
run_aims.sh
923 Bytes
4H-tight-UC-COF-316
aims.out
9.9 MB
control.in
12.9 kB
geometry.in
3.3 kB
geometry.in.next_step
5.6 kB
hessian.aims
532.5 kB
run_aims.sh
923 Bytes
4H-tight-opt
11-layer-2Ne
aims.out
3.2 MB
control.in
15.6 kB
geometry.in
41.0 kB
run_aims.sh
923 Bytes
aims.out
27.4 MB
control.in
12.9 kB
geometry.in
3.3 kB
geometry.in.next_step
5.6 kB
hessian.aims
570.3 kB
run_aims.sh
923 Bytes
4Hli-tight-opt
aims.out
59.6 MB
control.in
12.9 kB
geometry.in
5.0 kB
geometry.in.next_step
5.6 kB
hessian.aims
570.3 kB
more-tight
aims.out
1.8 MB
control.in
12.9 kB
geometry.in
5.3 kB
geometry.in.next_step
5.6 kB
hessian.aims
570.3 kB
run_aims.sh
923 Bytes
slurm-882558.out
275 Bytes
run_aims.sh
923 Bytes
5H-tight-UC-COF-316
aims.out
9.1 MB
control.in
12.9 kB
geometry.in
3.3 kB
geometry.in.next_step
5.5 kB
hessian.aims
520.2 kB
run_aims.sh
923 Bytes
5H-tight-opt
11-layer-2Ne
aims.out
3.2 MB
control.in
15.6 kB
geometry.in
40.5 kB
run_aims.sh
923 Bytes
aims.out
20.1 MB
aims.out.step1
6.9 MB
control.in
12.9 kB
geometry.continue
3.8 kB
geometry.in
3.8 kB
geometry.in.next_step
5.5 kB
geometry.in.next_step.step1
5.5 kB
geometry.in.step1
3.3 kB
hessian.aims
557.6 kB
run_aims.sh
923 Bytes
5Hli-tight-opt
aims.out
6.8 MB
continue
aims.out
32.9 MB
control.in
12.9 kB
geometry.in
3.8 kB
geometry.in.next_step
5.5 kB
hessian.aims
557.6 kB
run_aims.sh
923 Bytes
control.in
12.9 kB
geometry.in
5.0 kB
geometry.in.next_step
5.5 kB
hessian.aims
557.6 kB
run_aims.sh
923 Bytes
6H-tight-UC-COF-316
11-layers-2Ne
aims.out
3.1 MB
control.in
12.5 kB
geometry.in
40.1 kB
run_aims.sh
922 Bytes
aims.out
8.8 MB
control.in
9.9 kB
geometry.in
3.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
508.0 kB
run_aims.sh
923 Bytes
6H-tight-opt
11-layer-2Ne
aims.out
3.1 MB
control.in
12.5 kB
geometry.in
40.1 kB
run_aims.sh
922 Bytes
aims.out
22.6 MB
control.in
9.9 kB
geometry.in
3.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
6Hli-tight-opt
aims.out
27.8 MB
control.in
9.9 kB
geometry.in
5.2 kB
geometry.in.next_step
5.5 kB
hessian.aims
545.0 kB
run_aims.sh
923 Bytes
COF-316-NCH32
2-NCH32-tight-opt
11-layers-2Ne
aims.out
4.2 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
52.5 kB
run_aims.sh
923 Bytes
aims.out
9.2 MB
control.in
12.9 kB
geometry.in
6.6 kB
geometry.in.next_step
6.9 kB
hessian.aims
919.4 kB
run_aims.sh
923 Bytes
2-NCH32li-tight-opt
aims.out
48.2 MB
control.in
12.9 kB
geometry.in.next_step
6.9 kB
geometry.in.step1
4.2 kB
hessian.aims
919.4 kB
run_aims.sh
923 Bytes
4-NCH32-tight-opt
11-layers-2Ne
aims.out
4.7 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
62.1 kB
run_aims.sh
923 Bytes
aims.out
67.6 MB
control.in
12.9 kB
geometry.in
7.7 kB
geometry.in.next_step
8.0 kB
hessian.aims
1.3 MB
run_aims.sh
923 Bytes
4-NCH32li-tight-opt
aims.out
3.5 MB
aims.out.step1
54.9 MB
control.in
12.9 kB
geometry.in
7.7 kB
geometry.in.next_step
8.0 kB
hessian.aims
1.3 MB
run_aims.sh
923 Bytes
6-NCH32-tight-opt
11-layers-2Ne
aims.out
5.2 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
71.4 kB
run_aims.sh
923 Bytes
aims.out
47.5 MB
control.in
12.9 kB
geometry.in
8.9 kB
geometry.in.next_step
9.2 kB
hartree-adjusted
001_0.6_-0.9_3.0_-3.0.png
9.5 MB
001_0.9_-0.6_3.0_-3.0.png
8.5 MB
aims.out
5.2 MB
control.in
13.0 kB
cube_001_hartree_potential.cube
98.1 MB
geometry.in
71.3 kB
isoa_0.3_-0.3-blue.png
1.8 MB
isoa_0.3_-0.3.png
1.8 MB
run_aims.sh
923 Bytes
slurm-1246934.out
275 Bytes
hessian.aims
1.7 MB
run_aims.sh
923 Bytes
6-NCH32li-tight-opt
aims.out
7.3 MB
aims.out.step1
47.9 MB
aims.out.try1
2.8 MB
control.in
12.9 kB
geometry.in
8.8 kB
geometry.in.next_step
9.1 kB
geometry.in.next_step.try1
9.1 kB
geometry.in.step1
8.8 kB
geometry.in.try1
8.8 kB
hessian.aims
1.7 MB
run_aims.sh
923 Bytes
slurm-824007.out
369 Bytes
slurm-826256.out
330 Bytes
slurm-826645.out
369 Bytes
slurm-826697.out
455 Bytes
slurm-852122.out
330 Bytes
slurm-855300.out
275 Bytes
COF-316-NH2
2-NH2-4H-intermediate-opt
aims.out
35.6 MB
control.in
10.1 kB
geometry.in
5.4 kB
geometry.in.next_step
5.7 kB
hessian.aims
596.2 kB
run_aims.sh
923 Bytes
2-NH2-4H-tight-opt
11-layers-2Ne
aims.out
3.3 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
41.4 kB
run_aims.sh
923 Bytes
aims.out
3.9 MB
control.in
12.9 kB
geometry.in
5.4 kB
geometry.in.next_step
5.7 kB
hessian.aims
596.2 kB
run_aims.sh
923 Bytes
2-NH2li-4H-tight-opt
aims.out
20.9 MB
control.in
12.9 kB
geometry.in
5.1 kB
geometry.in.next_step
5.7 kB
hessian.aims
596.2 kB
run_aims.sh
923 Bytes
4-NH2-2H-intermediate-opt
aims.out
41.2 MB
control.in
10.1 kB
geometry.in
5.6 kB
geometry.in.next_step
5.9 kB
hessian.aims
649.8 kB
run_aims.sh
923 Bytes
4-NH2-2H-tight-opt
11-layers-2Ne
aims.out
3.4 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
43.9 kB
run_aims.sh
923 Bytes
aims.out
3.7 MB
control.in
12.9 kB
geometry.in
5.6 kB
geometry.in.next_step
5.9 kB
hessian.aims
649.8 kB
run_aims.sh
923 Bytes
4-NH2li-2H-tight-opt
aims.out
24.6 MB
continue
aims.out
20.3 MB
control.in
12.9 kB
geometry.in
4.1 kB
geometry.in.next_step
5.9 kB
hessian.aims
649.8 kB
run_aims.sh
923 Bytes
control.in
12.9 kB
geometry.in
5.3 kB
geometry.in.next_step
5.9 kB
hessian.aims
649.8 kB
run_aims.sh
923 Bytes
6-NH2-int-opt
aims.out
55.5 MB
control.in
10.2 kB
geometry.in
5.8 kB
geometry.in.next_step
6.1 kB
hessian.aims
705.7 kB
run_aims.sh
923 Bytes
6-NH2-tight-UC-COF-316
11-layer-2Ne
aims.out
3.5 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
45.8 kB
run_aims.sh
923 Bytes
aims.out
1.6 MB
control.in
12.9 kB
geometry.in
5.8 kB
geometry.in.next_step
6.1 kB
hessian.aims
663.6 kB
run_aims.sh
923 Bytes
6-NH2-tight-opt
11-layers-2Ne
aims.out
3.5 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
45.8 kB
run_aims.sh
923 Bytes
aims.out
3.4 MB
control.in
12.9 kB
geometry.in
5.8 kB
geometry.in.next_step
6.1 kB
hessian.aims
705.7 kB
run_aims.sh
923 Bytes
6-NH2li-tight-opt
11-layers-2Ne
aims.out
3.5 MB
control.in
15.6 kB
cube_001_hartree_potential.cube
16.4 MB
geometry.in
45.5 kB
run_aims.sh
923 Bytes
aims.out
2.0 MB
aims.out.step1
83.8 MB
control.in
12.9 kB
geometry.in
5.8 kB
geometry.in.next_step
6.1 kB
geometry.in.step1
5.8 kB
hessian.aims
705.7 kB
run_aims.sh
923 Bytes