| Title: |
Sample calculation |
| Program: |
Siesta v4.1-b4 |
| Author: |
John Doe |
| Formula: |
C136H4 |
| Calculation type: |
Single point |
| Method(s): |
DFT |
| Functional: |
|
SETTINGS
| Parameter |
Value |
Units |
| SystemName |
scroll_80-5-20
|
|
| SystemLabel |
carbon_nanoscroll
|
|
| LongOutput |
false
|
|
| NumberOfSpecies |
2 |
|
| WriteDenChar |
false
|
|
| WriteMullikenPop |
0 |
|
| MatelNRTAB |
1024 |
|
| MeshCutOff |
90 |
Ry |
| NetCharge |
0 |
e |
| MaxSCFIterations |
1000 |
|
| MinSCFIterations |
0 |
|
| DM.NumberPulay |
3 |
|
| DM.NumberBroyden |
0 |
|
| DM.MixSCF1 |
true
|
|
| DM.PulayOnFile |
false
|
|
| DM.MixingWeight |
0.1 |
|
| DM.OccupancyTolerance |
0 |
|
| DM.NumberKick |
0 |
|
| DM.KickMixingWeight |
0.5 |
|
| SCF.Harris.Converge |
false
|
|
| SCF.Harris.Tolerance |
0.0001 |
eV |
| SCF.DM.Converge |
true
|
|
| SCF.DM.Tolerance |
0.00005 |
e * ų |
| SCF.EDM.Converge |
false
|
|
| SCF.EDM.Tolerance |
0.001 |
e * eV * ų |
| SCF.H.Converge |
true
|
|
| SCF.H.Tolerance |
0.001 |
eV |
| SCF.FreeE.Converge |
false
|
|
| SCF.FreeE.Tolerance |
0.0001 |
eV |
| DM.UseSaveDM |
true
|
|
| NeglNonOverlapInt |
false
|
|
| SolutionMethod |
diagon
|
|
| ElectronicTemperature |
0.0019 |
Ry |
| FixSpin |
false
|
|
| TotalSpin |
0 |
e * spin (1/2) |
| MD.BulkModulus |
0.006798 |
Ry / Bohr³ |
| Coordinates |
| x |
y |
z |
Weight |
| 0.0474988 |
0.0474988 |
0.0568572 |
0.33333333 |
| 0.0474988 |
0.0474988 |
0.1705716 |
0.33333333 |
| 0.0474988 |
0.0474988 |
0.2842859 |
0.33333333 |
Energies
|
|
|
| Ebs |
-8650.0621237
|
eV |
| Ekin |
14449.3986926
|
eV |
| Uscf |
129669.3345996
|
eV |
| Eldau |
0.0000000
|
eV |
| Eso |
0.0000000
|
eV |
| DUext |
0.0000000
|
eV |
| Enegf |
0.0000000
|
eV |
| Exc |
-6270.6031760
|
eV |
| I-e |
-274241.8137639
|
eV |
| I-I |
115413.2412656
|
eV |
| Ekinion |
0.0000000
|
eV |
| Etot |
-20980.4423820
|
eV |
Pressure (static)
| Molecule |
Solid |
Units |
| 53.448415 |
46.669669 |
kbar |
Timing
| Environment |
|
| Mode |
Parallel |
| Number of nodes |
12 |
| Timing |
|
| Start |
2023-01-19T14-04-32 |
| End |
2023-01-19T14-05-13 |
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