GENERAL INFO
| Title: | TS-cis geometry and transmission |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/357 |
| Program: | Siesta NO_VERSION_LABEL_AVAILABLE |
| Author: | Rask, Laust: Leitherer, Susanne |
| Formula: | C14H14Au452N2S2 |
| Calculation type: | Single point |
| 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 | false | |
| 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 |
MOLECULAR INFO
| Cell Volume: | 13477.685 | ų |
Kpoint list
| Coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.125 |
| 0.0960405 | -0.0554490 | 0.0000000 | 0.125 |
| 0.0000000 | 0.1108980 | 0.0000000 | 0.125 |
| 0.0960405 | 0.0554490 | 0.0000000 | 0.125 |
| 0.0000000 | 0.0000000 | 0.0320080 | 0.125 |
| 0.0960405 | -0.0554490 | 0.0320080 | 0.125 |
| 0.0000000 | 0.1108980 | 0.0320080 | 0.125 |
| 0.0960405 | 0.0554490 | 0.0320080 | 0.125 |
Functional Mixing
| Functional | Authors | Weight (Ex) | Weight (Ec) |
|---|---|---|---|
| GGA | PBE | 1 | 1 |
Energies
| Ebs | -27323.9853471 | eV |
| Ekin | 312718.4087592 | eV |
| Uscf | 6320547.5097338 | eV |
| Edftu | 0.0000000 | eV |
| Eso | 0.0000000 | eV |
| DUext | 0.0000000 | eV |
| Ex | -309714.4906029 | eV |
| Ec | -18744.5499529 | eV |
| Exc | -328459.0405558 | eV |
| I-e | -12870736.7679884 | eV |
| EbV | 0.0000000 | eV |
| I-I | 5916058.2445825 | eV |
| Ekinion | 0.0000000 | eV |
| E_D3 | 0.0000000 | eV |
| Etot | -649871.6454686 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| 100.276635 | 125.073301 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 32 |
| Timing | |
|---|---|
| Start | 2026-03-25T11-16-34 |
| End | 2026-03-25T12-11-58 |
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