GENERAL INFO
| Title: | Phen-CH2SMe-Junction |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/326 |
| Program: | Siesta NO_VERSION_LABEL_AVAILABLE |
| Author: | Ahmed, Raka |
| Formula: | C16H18Au122N2S2 |
| Calculation type: | Geometry optimization |
| Method(s): | DFT |
| Functional: | GGA PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| SystemName | ||
| SystemLabel | siesta | |
| LongOutput | false | |
| NumberOfSpecies | 5 | |
| WriteDenChar | false | |
| WriteMullikenPop | 0 | |
| MatelNRTAB | 1024 | |
| MeshCutOff | 300 | Ry |
| NetCharge | 0 | e |
| MaxSCFIterations | 1000 | |
| MinSCFIterations | 0 | |
| 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 | true | |
| DM.UseSaveDM | false | |
| NeglNonOverlapInt | false | |
| SolutionMethod | diagon | |
| ElectronicTemperature | 0.0019 | Ry |
| FixSpin | false | |
| TotalSpin | 0 | e * spin (1/2) |
| MD.UseSaveCG | false | |
| MD.NumCGSteps | 1000 | |
| MD.Steps | 1000 | |
| MD.MaxCGDispl | 0.2 | Bohr |
| MD.MaxDispl | 0.2 | Bohr |
| MD.MaxForceTol | 0.001556 | Ry / Bohr |
| MD.BulkModulus | 0.006798 | Ry / Bohr³ |
MOLECULAR INFO
| Cell Volume: | 4378.786 | ų |
Kpoint list
| Coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| -0.0960404 | 0.0554489 | 0.0000000 | 0.22222222 |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.11111111 |
| -0.0960404 | 0.1663468 | 0.0000000 | 0.22222222 |
| 0.0000000 | 0.1108978 | 0.0000000 | 0.22222222 |
| 0.0960404 | 0.0554489 | 0.0000000 | 0.22222222 |
Functional Mixing
| Functional | Authors | Weight (Ex) | Weight (Ec) |
|---|---|---|---|
| GGA | PBE | 1 | 1 |
Energies
| Ebs | -9459.5362337 | eV |
| Ekin | 83002.9034506 | eV |
| Uscf | 904342.3625203 | eV |
| Edftu | 0.0000000 | eV |
| Eso | 0.0000000 | eV |
| DUext | 0.0000000 | eV |
| Ex | -83979.3253136 | eV |
| Ec | -5150.9568325 | eV |
| Exc | -89130.2821461 | eV |
| I-e | -1870847.5053836 | eV |
| EbV | 0.0000000 | eV |
| I-I | 793779.5236736 | eV |
| Ekinion | 0.0000000 | eV |
| E_D3 | -61.1872231 | eV |
| Etot | -178914.1851084 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| 51.845374 | 69.489522 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 48 |
| Timing | |
|---|---|
| Start | 2025-06-26T22-34-33 |
| End | 2025-06-27T09-03-08 |
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