GENERAL INFO
| Title: | graphene_10OH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504763 |
| Program: | Siesta siesta-3.0-b |
| Author: | Dias da Silva, Gabriela |
| Formula: | C180H18O18 |
| Calculation type: | Geometry optimization |
| Method(s): | DFT |
| Functional: |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| SystemName | ||
| SystemLabel | siesta | |
| LongOutput | true | |
| NumberOfSpecies | 3 | |
| WriteDenChar | true | |
| WriteMullikenPop | 1 | |
| MeshCutOff | 200 | Ry |
| NetCharge | 0 | e |
| MaxSCFIterations | 200 | |
| DM.NumberPulay | 6 | |
| DM.NumberBroyden | 0 | |
| DM.MixSCF1 | false | |
| DM.PulayOnFile | false | |
| DM.MixingWeight | 0.1 | |
| DM.OccupancyTolerance | 0 | |
| DM.NumberKick | 0 | |
| DM.KickMixingWeight | 0.5 | |
| DM.Tolerance | 0.0001 | e * ų |
| DM.RequireEnergyConvergence | false | |
| DM.EnergyTolerance | 0.0001 | eV |
| DM.RequireHarrisConvergence | false | |
| DM.HarrisTolerance | 0.000007 | eV |
| DM.UseSaveDM | true | |
| NeglNonOverlapInt | false | |
| SolutionMethod | diagon | |
| Diag.DivideAndConquer | false | |
| Diag.Memory | 1 | |
| ElectronicTemperature | 0.0019 | Ry |
| FixSpin | false | |
| TotalSpin | 0 | e * spin (1/2) |
| MD.UseSaveCG | true | |
| MD.NumCGSteps | 200 | |
| MD.MaxCGDispl | 0.2 | Bohr |
| MD.MaxForceTol | 0.000389 | Ry / Bohr |
| MD.BulkModulus | 0.006798 | Ry / Bohr³ |
MOLECULAR INFO
| Cell Volume: | 9405.594 | ų |
Kpoint list
| 1 | 0 | 0 |
| 0 | 1 | 0 |
| 0 | 0 | 1 |
| Coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 1 |
Energies
| Ekin | 26265.8696476 | eV |
| Uscf | 176554.7048781 | eV |
| DUext | 0.0000000 | eV |
| Exc | -10793.9110737 | eV |
| I-e | -376570.6923691 | eV |
| I-I | 148382.9278805 | eV |
| Ekinion | 0.0000000 | eV |
| Etot | -36161.1010365 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| 12.128737 | 12.188088 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 32 |
| Timing | |
|---|---|
| Start | 2024-09-19T13-50-12 |
| End | 2024-09-20T07-23-02 |
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