Title: | /EMACs/closed-shell ru5_pyr |
Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/128 |
Program: | Siesta 5.0.0-alpha-47-g7a406a0ec-dirty |
Author: | Bro-Jørgensen, William |
Formula: | C62H44Au222N22Ru5S2 |
Calculation type: | Single point |
Method(s): | DFT |
Functional: | GGA PBE |
Parameter | Value | Units |
---|---|---|
SystemName | ||
SystemLabel | siesta | |
LongOutput | false | |
NumberOfSpecies | 6 | |
WriteDenChar | false | |
WriteMullikenPop | 0 | |
MatelNRTAB | 1024 | |
MeshCutOff | 600 | 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 | 0.00001 | 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 |
Cell Volume: | 10324.82 | ų |
Coordinates | |||
---|---|---|---|
x | y | z | Weight |
0.0000000 | 0.0000000 | 0.0000000 | 1 |
Functional | Authors | Weight (Ex) | Weight (Ec) |
---|---|---|---|
GGA | PBE | 1 | 1 |
Ebs | -21564.4704722 | eV |
Ekin | 160154.2954255 | eV |
Uscf | 2007686.6306303 | eV |
Edftu | 0.0000000 | eV |
Eso | 0.0000000 | eV |
DUext | 0.0000000 | eV |
Ex | -155377.3183260 | eV |
Ec | -9648.7357691 | eV |
Exc | -165026.0540952 | eV |
I-e | -4137739.3519269 | eV |
I-I | 1797841.0185859 | eV |
Ekinion | 0.0000000 | eV |
Etot | -337083.4613805 | eV |
Molecule | Solid | Units |
---|---|---|
31.660957 | 57.971641 | kbar |
Environment | |
---|---|
Mode | Parallel |
Number of nodes | 24 |
Timing | |
---|---|
Start | 2023-04-15T00-25-33 |
End | 2023-04-15T00-41-57 |