GENERAL INFO
| Title: | TS-Au-Mol1 |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/199 |
| Program: | Siesta 5.0.0-alpha-76-gf0a1dd915-dirty |
| Author: | Leitherer, Susanne |
| Formula: | C46H42Au432N2O2S2 |
| Calculation type: | Single point |
| Method(s): | DFT |
| Functional: | GGA PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| SystemName | ||
| SystemLabel | siesta | |
| LongOutput | false | |
| NumberOfSpecies | 6 | |
| WriteDenChar | false | |
| WriteMullikenPop | 0 | |
| MatelNRTAB | 1024 | |
| MeshCutOff | 300 | Ry |
| NetCharge | 0 | e |
| MaxSCFIterations | 1000 | |
| MinSCFIterations | 3 | |
| DM.NumberPulay | 0 | |
| DM.NumberBroyden | 0 | |
| DM.MixSCF1 | true | |
| DM.PulayOnFile | false | |
| DM.MixingWeight | 0.25 | |
| 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 | 0.0001 | 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 |
| DFTD3 | false | |
| DM.UseSaveDM | true | |
| NeglNonOverlapInt | false | |
| SolutionMethod | transi | |
| ElectronicTemperature | 0.0019 | Ry |
| FixSpin | false | |
| TotalSpin | 0 | e * spin (1/2) |
| MD.BulkModulus | 0.006798 | Ry / Bohr³ |
MOLECULAR INFO
| Cell Volume: | 13358.97 | ų |
Kpoint list
| Coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| -0.0640270 | 0.0369660 | 0.0000000 | 0.22222222 |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.11111111 |
| -0.0640270 | 0.1108980 | 0.0000000 | 0.22222222 |
| 0.0000000 | 0.0739320 | 0.0000000 | 0.22222222 |
| 0.0640270 | 0.0369660 | 0.0000000 | 0.22222222 |
Functional Mixing
| Functional | Authors | Weight (Ex) | Weight (Ec) |
|---|---|---|---|
| GGA | PBE | 1 | 1 |
Energies
| Ebs | -19668.7665495 | eV |
| Ekin | 303451.8449035 | eV |
| Uscf | 5949361.9573850 | eV |
| Edftu | 0.0000000 | eV |
| Eso | 0.0000000 | eV |
| DUext | 0.0000000 | eV |
| Ex | -297823.0995013 | eV |
| Ec | -18101.0999375 | eV |
| Exc | -315924.1994388 | eV |
| I-e | -12113729.8705566 | eV |
| EbV | 0.0000000 | eV |
| I-I | 5549294.7677765 | eV |
| Ekinion | 0.0000000 | eV |
| E_D3 | 0.0000000 | eV |
| Etot | -627545.4999303 | eV |
| EdN-GF | 0.0000000 | eV |
| Ebs-GF | -10487.2626659 | eV |
| Ekin-GF | 155126.2006129 | eV |
| I-e-GF | -12017535.9193610 | eV |
| Etot-GF | -679677.1930254 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| 89.651793 | 127.918281 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 48 |
| Timing | |
|---|---|
| Start | 2024-09-20T11-49-31 |
| End | 2024-09-20T11-52-11 |
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