Calculations.zip
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Calculations
.DS_Store
6.1 kB
DFT
C2N
.DS_Store
6.1 kB
ChargeDensity
.DS_Store
6.1 kB
C2N-CO2-0Ang
C2N-CO2-0Ang-pp.in
195 Bytes
C2N-CO2-0Ang-pp.out
3.2 kB
C2N-CO2-0Ang.in
1.9 kB
C2N-CO2-0Ang.out
23.4 kB
C2N.save
Grimme-D2
C2NGrimmeD2
C2NGrimmeD2.in
1.6 kB
C2NGrimmeD2.out
443.6 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
1.2 kB
run_C2NGrimmeD2
1.1 kB
RelaxingC2N.dat
3.1 kB
S11
CO2
CO2-Horizontal
H2
He
N2
N2-Horizontal
S22
CO2
CO2-Horizontal
CO2-Horizontal-ON
CO2-NEB
H2-Horizontal
N2
N2-Horizontal
S22-H2
S22-He
Grimme-D3
S11
CO2
CO2-Horizontal
H2
He
N2
N2-Horizontal
S22
C2NGrimmeD3
CO2-Horizontal
N2-Horizontal
RelaxingC2N.dat
3.1 kB
S22-GrimmeD3-CO2
S22-GrimmeD3-H2
S22-GrimmeD3-He
S22-GrimmeD3-N2
S22-GrimmeD3-O2
PBE
C2NPBE
C2NPBE.in
1.6 kB
C2NPBE.out
382.4 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
982 Bytes
run_C2NPBE
603 Bytes
RelaxingC2N.dat
2.6 kB
S22
CO2
CO2-Horizontal
H2
H2-Horizontal
He
N2
N2-Horizontal
Rvv10
C2NRvv10
C2NRvv10.in
1.6 kB
C2NRvv10.out
472.8 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
1.2 kB
run_C2NRvv10
1.0 kB
RelaxingC2N.dat
3.1 kB
S11
CO2
CO2-Horizontal
H2
He
N2
N2-Horizontal
S22
CO2
CO2-Horizontal
N2
N2-Horizontal
S22-H2
S22-He
Tach
C2NTach
C2NTach.in
1.6 kB
C2NTach.out
441.9 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
1.2 kB
run_C2NTach
1.0 kB
RelaxingC2N.dat
3.0 kB
S11
CO2
CO2-Horizontal
H2
He
N2
N2-Horizontal
S22
CO2
CO2-Horizontal
N2
N2-Horizontal
S22-H2
S22-He
Vdw-DF2
C2NVdwDF2
C2NVdwDF2.in
1.6 kB
C2NVdwDF2.out
293.3 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
1.2 kB
run_C2NVdwDF2
1.0 kB
RelaxingC2N.dat
3.1 kB
S11
CO2
CO2-Horizontal
H2
He
N2
N2-Horizontal
S22
CO2-Horizontal
N2-Horizontal
S22-H2
S22-He
PTI
.DS_Store
6.1 kB
Grimme-D2
S11
CO2-Horizontal
PTIS11CO2Ang0
PTIS11CO2Ang0.dat
3.5 kB
PTIS11CO2Ang02
PTIS11CO2Ang02.dat
3.5 kB
PTIS11CO2Ang1
PTIS11CO2Ang1.dat
3.5 kB
PTIS11CO2Ang10
PTIS11CO2Ang10.dat
3.5 kB
PTIS11CO2Ang15
PTIS11CO2Ang15.dat
3.5 kB
PTIS11CO2Ang2
PTIS11CO2Ang2.dat
3.5 kB
PTIS11CO2Ang25
PTIS11CO2Ang25.dat
3.5 kB
PTIS11CO2Ang3
PTIS11CO2Ang3.dat
3.5 kB
N2-Horizontal
PTIS11N2Ang10
PTIS11N2Ang10.dat
3.0 kB
PTIS11N2Ang2
PTIS11N2Ang2.dat
3.0 kB
PTIS11N2Ang3
PTIS11N2Ang3.dat
3.0 kB
PTIS11N2Ang4
PTIS11N2Ang4.dat
3.0 kB
PTIS11N2Ang5
PTIS11N2Ang5.dat
3.0 kB
S22
CO2-Horizontal
PTIS11CO2Ang0
PTIS11CO2Ang0.dat
7.4 kB
PTIS11CO2Ang02
PTIS11CO2Ang02.dat
7.4 kB
PTIS11CO2Ang1
PTIS11CO2Ang1.dat
7.4 kB
PTIS11CO2Ang10
PTIS11CO2Ang10.dat
7.4 kB
PTIS11CO2Ang15
PTIS11CO2Ang15.dat
7.4 kB
PTIS11CO2Ang2
PTIS11CO2Ang2.dat
7.4 kB
PTIS11CO2Ang25
PTIS11CO2Ang25.dat
7.4 kB
PTIS11CO2Ang3
PTIS11CO2Ang3.dat
7.4 kB
N2-Horizontal
Adsorption
PTIS22N2Ang10
PTIS22N2Ang10.dat
6.9 kB
PTIS22N2Ang2
PTIS22N2Ang2.dat
6.9 kB
PTIS22N2Ang3
PTIS22N2Ang3.dat
6.9 kB
PTIS22N2Ang4
PTIS22N2Ang4.dat
6.9 kB
PTIS22N2Ang5
PTIS22N2Ang5.dat
6.9 kB
Grimme-D3
S11
CO2-Horizontal
PTIS11CO2Ang0
PTIS11CO2Ang0.dat
3.5 kB
PTIS11CO2Ang02
PTIS11CO2Ang02.dat
3.5 kB
PTIS11CO2Ang1
PTIS11CO2Ang1.dat
3.5 kB
PTIS11CO2Ang10
PTIS11CO2Ang10.dat
3.5 kB
PTIS11CO2Ang15
PTIS11CO2Ang15.dat
3.5 kB
PTIS11CO2Ang2
PTIS11CO2Ang2.dat
3.5 kB
PTIS11CO2Ang25
PTIS11CO2Ang25.dat
3.5 kB
PTIS11CO2Ang3
PTIS11CO2Ang3.dat
3.5 kB
N2-Horizontal
PTIS11N2Ang10
PTIS11N2Ang10.dat
3.0 kB
PTIS11N2Ang2
PTIS11N2Ang2.dat
3.0 kB
PTIS11N2Ang3
PTIS11N2Ang3.dat
3.0 kB
PTIS11N2Ang4
PTIS11N2Ang4.dat
3.0 kB
PTIS11N2Ang5
PTIS11N2Ang5.dat
3.0 kB
S22
CO2-Horizontal
PTIS11CO2Ang0
PTIS11CO2Ang0.dat
7.4 kB
PTIS11CO2Ang02
PTIS11CO2Ang02.dat
7.4 kB
PTIS11CO2Ang1
PTIS11CO2Ang1.dat
7.4 kB
PTIS11CO2Ang10
PTIS11CO2Ang10.dat
7.4 kB
PTIS11CO2Ang15
PTIS11CO2Ang15.dat
7.4 kB
PTIS11CO2Ang2
PTIS11CO2Ang2.dat
7.4 kB
PTIS11CO2Ang25
PTIS11CO2Ang25.dat
7.4 kB
PTIS11CO2Ang3
PTIS11CO2Ang3.dat
7.4 kB
N2-Horizontal
Adsorption
PTIS22N2Ang10
PTIS22N2Ang10.dat
6.9 kB
PTIS22N2Ang2
PTIS22N2Ang2.dat
6.9 kB
PTIS22N2Ang3
PTIS22N2Ang3.dat
6.9 kB
PTIS22N2Ang4
PTIS22N2Ang4.dat
6.9 kB
PTIS22N2Ang5
PTIS22N2Ang5.dat
6.9 kB
PBE
PTIPBE
PTIPBE.in
1.8 kB
PTIPBE.out
856.0 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
982 Bytes
run_PTIPBE
603 Bytes
RelaxingPTI.dat
2.8 kB
S22
CO2
CO2-Horizontal
N2
N2-Horizontal
Rvv10
S11
CO2-Horizontal
PTIS11CO2Ang0
PTIS11CO2Ang0.dat
3.5 kB
PTIS11CO2Ang02
PTIS11CO2Ang02.dat
3.5 kB
PTIS11CO2Ang1
PTIS11CO2Ang1.dat
3.5 kB
PTIS11CO2Ang10
PTIS11CO2Ang10.dat
3.5 kB
PTIS11CO2Ang15
PTIS11CO2Ang15.dat
3.5 kB
PTIS11CO2Ang2
PTIS11CO2Ang2.dat
3.5 kB
PTIS11CO2Ang25
PTIS11CO2Ang25.dat
3.5 kB
PTIS11CO2Ang3
PTIS11CO2Ang3.dat
3.5 kB
N2-Horizontal
PTIS11N2Ang10
PTIS11N2Ang10.dat
3.0 kB
PTIS11N2Ang2
PTIS11N2Ang2.dat
3.0 kB
PTIS11N2Ang3
PTIS11N2Ang3.dat
3.0 kB
PTIS11N2Ang4
PTIS11N2Ang4.dat
3.0 kB
PTIS11N2Ang5
PTIS11N2Ang5.dat
3.0 kB
S22
CO2-Horizontal
PTIS11CO2Ang0
PTIS11CO2Ang0.dat
7.4 kB
PTIS11CO2Ang02.dat
7.4 kB
PTIS11CO2Ang1
PTIS11CO2Ang1.dat
7.4 kB
PTIS11CO2Ang10.dat
7.4 kB
PTIS11CO2Ang15
PTIS11CO2Ang15.dat
7.4 kB
PTIS11CO2Ang2.dat
7.4 kB
PTIS11CO2Ang3.dat
7.4 kB
N2-Horizontal
Adsorption
PTIS22N2Ang10
PTIS22N2Ang10.dat
6.9 kB
PTIS22N2Ang2
PTIS22N2Ang2.dat
6.9 kB
PTIS22N2Ang3
PTIS22N2Ang3.dat
6.9 kB
PTIS22N2Ang4
PTIS22N2Ang4.dat
6.9 kB
PTIS22N2Ang5
PTIS22N2Ang5.dat
6.9 kB
Tach
S11
CO2-Horizontal
N2-Horizontal
S22
CO2-Horizontal
N2-Horizontal
Vdw-DF2
S11
CO2-Horizontal
N2-Horizontal
S22
CO2-Horizontal
N2-Horizontal
RPA
.DS_Store
6.1 kB
C2N
.DS_Store
6.1 kB
C2N
.DS_Store
6.1 kB
C2NS11.acfdt.in
771 Bytes
C2NS11.acfdt.out
3.8 MB
C2NS11.exx.in
188 Bytes
C2NS11.exx.out
1.9 kB
C2NS11.in
1.7 kB
C2NS11.out
17.6 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
982 Bytes
job
901 Bytes
CO2
.DS_Store
8.2 kB
C2NCO2Ang2
C2NS11CO2Ang2-02.acfdt.out
1.4 MB
C2NS11CO2Ang2.acfdt.in
771 Bytes
C2NS11CO2Ang2.acfdt.out
3.6 MB
C2NS11CO2Ang2.exx.in
188 Bytes
C2NS11CO2Ang2.exx.out
2.0 kB
C2NS11CO2Ang2.in
1.8 kB
C2NS11CO2Ang2.out
19.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
986 Bytes
job
932 Bytes
C2NCO2Ang25
C2NS11CO2Ang25-02.acfdt.out
967.3 kB
C2NS11CO2Ang25.acfdt.in
771 Bytes
C2NS11CO2Ang25.acfdt.out
3.8 MB
C2NS11CO2Ang25.exx.in
188 Bytes
C2NS11CO2Ang25.exx.out
2.0 kB
C2NS11CO2Ang25.in
1.8 kB
C2NS11CO2Ang25.out
19.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
986 Bytes
job
936 Bytes
C2NCO2Ang3
C2NS11CO2Ang3-02.acfdt.out
1.4 MB
C2NS11CO2Ang3.acfdt.in
771 Bytes
C2NS11CO2Ang3.acfdt.out
3.6 MB
C2NS11CO2Ang3.exx.in
188 Bytes
C2NS11CO2Ang3.exx.out
2.0 kB
C2NS11CO2Ang3.in
1.8 kB
C2NS11CO2Ang3.out
19.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
986 Bytes
job
932 Bytes
C2NCO2Ang3-02
C2NS11CO2Ang3-02.acfdt.out
1.3 MB
C2NS11CO2Ang3.acfdt.in
771 Bytes
C2NS11CO2Ang3.acfdt.out
3.7 MB
C2NS11CO2Ang3.exx.in
188 Bytes
C2NS11CO2Ang3.exx.out
2.0 kB
C2NS11CO2Ang3.in
1.8 kB
C2NS11CO2Ang3.out
19.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
986 Bytes
job
930 Bytes
C2NCO2Ang4
C2NS11CO2Ang4-02.acfdt.out
1.5 MB
C2NS11CO2Ang4.acfdt.in
771 Bytes
C2NS11CO2Ang4.acfdt.out
3.3 MB
C2NS11CO2Ang4.exx.in
188 Bytes
C2NS11CO2Ang4.exx.out
2.0 kB
C2NS11CO2Ang4.in
1.8 kB
C2NS11CO2Ang4.out
19.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
986 Bytes
job
930 Bytes
C2NS11CO2Ang0
C2NS11CO2Ang0.acfdt.in
781 Bytes
C2NS11CO2Ang0.exx.in
198 Bytes
C2NS11CO2Ang0.in
1.8 kB
job
947 Bytes
CO2
CO2.acfdt.in
773 Bytes
CO2.acfdt.out
690.4 kB
CO2.exx.in
190 Bytes
CO2.exx.out
2.0 kB
CO2.in
809 Bytes
CO2.out
13.3 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
982 Bytes
job
879 Bytes
H2
.DS_Store
6.1 kB
C2NH2Ang0
C2NS11H2Ang0.acfdt-02.out
408.9 kB
C2NS11H2Ang0.acfdt.in
771 Bytes
C2NS11H2Ang0.acfdt.out
3.7 MB
C2NS11H2Ang0.exx.in
188 Bytes
C2NS11H2Ang0.exx.out
1.9 kB
C2NS11H2Ang0.in
1.8 kB
C2NS11H2Ang0.out
18.3 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
985 Bytes
job
923 Bytes
C2NH2Ang15
C2NS11H2Ang15-02.acfdt.out
421.4 kB
C2NS11H2Ang15.acfdt.in
771 Bytes
C2NS11H2Ang15.acfdt.out
3.8 MB
C2NS11H2Ang15.exx.in
188 Bytes
C2NS11H2Ang15.exx.out
1.9 kB
C2NS11H2Ang15.in
1.8 kB
C2NS11H2Ang15.out
18.3 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
986 Bytes
job
930 Bytes
C2NH2Ang2
C2NS11H2Ang2.acfdt-02.out
2.6 MB
C2NS11H2Ang2.acfdt.in
771 Bytes
C2NS11H2Ang2.acfdt.out
1.7 MB
C2NS11H2Ang2.exx.in
188 Bytes
C2NS11H2Ang2.exx.out
1.9 kB
C2NS11H2Ang2.in
1.8 kB
C2NS11H2Ang2.out
18.3 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
985 Bytes
job
923 Bytes
C2NH2Ang3
C2NS11H2Ang3-02.acfdt.out
854.3 kB
C2NS11H2Ang3.acfdt.in
771 Bytes
C2NS11H2Ang3.acfdt.out
3.4 MB
C2NS11H2Ang3.exx.in
188 Bytes
C2NS11H2Ang3.exx.out
1.9 kB
C2NS11H2Ang3.in
1.8 kB
C2NS11H2Ang3.out
18.3 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
985 Bytes
job
923 Bytes
H2
H2.acfdt.in
768 Bytes
H2.acfdt.out
33.4 kB
H2.exx.in
186 Bytes
H2.exx.out
1.9 kB
H2.in
762 Bytes
H2.out
11.0 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
981 Bytes
job
854 Bytes
He
.DS_Store
6.1 kB
C2N
C2NS11.acfdt.in
771 Bytes
C2NS11.acfdt.out
3.8 MB
C2NS11.exx.in
188 Bytes
C2NS11.exx.out
1.9 kB
C2NS11.in
1.7 kB
C2NS11.out
17.6 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
982 Bytes
job
881 Bytes
C2NHeAng0
C2NS11HeAng0-02.acfdt.out
408.4 kB
C2NS11HeAng0.acfdt.in
771 Bytes
C2NS11HeAng0.acfdt.out
3.7 MB
C2NS11HeAng0.exx.in
188 Bytes
C2NS11HeAng0.exx.out
1.9 kB
C2NS11HeAng0.in
1.8 kB
C2NS11HeAng0.out
18.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
985 Bytes
job
923 Bytes
C2NHeAng1
C2NS11HeAng1-02.acfdt.out
707.8 kB
C2NS11HeAng1.acfdt.in
771 Bytes
C2NS11HeAng1.acfdt.out
3.4 MB
C2NS11HeAng1.exx.in
188 Bytes
C2NS11HeAng1.exx.out
1.9 kB
C2NS11HeAng1.in
1.8 kB
C2NS11HeAng1.out
18.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
985 Bytes
job
923 Bytes
C2NHeAng2
C2NS11HeAng2-02.acfdt.out
408.4 kB
C2NS11HeAng2.acfdt.in
771 Bytes
C2NS11HeAng2.acfdt.out
3.7 MB
C2NS11HeAng2.exx.in
188 Bytes
C2NS11HeAng2.exx.out
1.9 kB
C2NS11HeAng2.in
1.8 kB
C2NS11HeAng2.out
18.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
985 Bytes
job
923 Bytes
C2NHeAng3
C2NS11HeAng3-02.acfdt.out
408.7 kB
C2NS11HeAng3.acfdt.in
771 Bytes
C2NS11HeAng3.acfdt.out
3.6 MB
C2NS11HeAng3.exx.in
188 Bytes
C2NS11HeAng3.exx.out
1.9 kB
C2NS11HeAng3.in
1.8 kB
C2NS11HeAng3.out
18.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
985 Bytes
job
923 Bytes
He
He.acfdt.in
768 Bytes
He.acfdt.out
66.8 kB
He.exx.in
186 Bytes
He.exx.out
1.9 kB
He.in
729 Bytes
He.out
9.0 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
981 Bytes
job
854 Bytes
N2
.DS_Store
6.1 kB
C2NN2Ang25
C2NS11N2Ang25-02.acfdt.out
779.8 kB
C2NS11N2Ang25.acfdt.in
771 Bytes
C2NS11N2Ang25.acfdt.out
3.7 MB
C2NS11N2Ang25.exx.in
188 Bytes
C2NS11N2Ang25.exx.out
1.9 kB
C2NS11N2Ang25.in
1.8 kB
C2NS11N2Ang25.out
18.0 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
986 Bytes
job
932 Bytes
C2NS11N2Ang0
C2NS11N2Ang0.acfdt.in
775 Bytes
C2NS11N2Ang0.acfdt.out
532.0 kB
C2NS11N2Ang0.acfdt2.out
4.0 MB
C2NS11N2Ang0.exx.in
192 Bytes
C2NS11N2Ang0.exx.out
1.9 kB
C2NS11N2Ang0.in
1.8 kB
C2NS11N2Ang0.out
17.6 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
985 Bytes
job
943 Bytes
N2
N2.acfdt.in
769 Bytes
N2.acfdt.out
424.6 kB
N2.exx.in
186 Bytes
N2.exx.out
1.9 kB
N2.in
742 Bytes
N2.out
12.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
981 Bytes
job
872 Bytes
PTI-N2-CO2
.DS_Store
6.1 kB
CO2
.DS_Store
6.1 kB
CO2.acfdt.in
771 Bytes
CO2.acfdt.out
679.2 kB
CO2.exx.in
188 Bytes
CO2.exx.out
2.0 kB
CO2.in
857 Bytes
CO2.out
13.3 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
982 Bytes
job
861 Bytes
N2
N2.acfdt.in
771 Bytes
N2.acfdt.out
426.2 kB
N2.exx.in
188 Bytes
N2.exx.out
1.9 kB
N2.in
776 Bytes
N2.out
11.8 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
981 Bytes
job
852 Bytes
PTI
PTIS11-02.acfdt.out
1.4 MB
PTIS11.acfdt.in
771 Bytes
PTIS11.acfdt.out
2.1 MB
PTIS11.exx.in
188 Bytes
PTIS11.exx.out
1.9 kB
PTIS11.in
1.8 kB
PTIS11.out
17.3 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
982 Bytes
job
884 Bytes
PTICO2Ang1
PTIS11CO2Ang1-02.acfdt.out
1.2 MB
PTIS11CO2Ang1.acfdt.in
771 Bytes
PTIS11CO2Ang1.acfdt.out
2.8 MB
PTIS11CO2Ang1.exx.in
188 Bytes
PTIS11CO2Ang1.exx.out
2.0 kB
PTIS11CO2Ang1.in
2.0 kB
PTIS11CO2Ang1.out
19.2 kB
_scheduler-stderr.txt
0 Bytes
_scheduler-stdout.txt
989 Bytes
job
935 Bytes
PTICO2Ang1-HORIZONTAL
PTIS11CO2Ang1-02.acfdt.out
1.7 MB
PTIS11CO2Ang1.acfdt.in
771 Bytes
PTIS11CO2Ang1.acfdt.out
2.6 MB
PTIS11CO2Ang1.exx.in
188 Bytes
PTIS11CO2Ang1.exx.out
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