Title: | /au A3 |
Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/97 |
Program: | Siesta 5.0.0-alpha-76-gf0a1dd915-dirty |
Author: | Bro-Jørgensen, William |
Formula: | C18H16Au236O2S2 |
Calculation type: | Geometry optimization |
Method(s): | DFT |
Functional: | GGA PBE |
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.UseSaveCG | false | |
MD.NumCGSteps | 512 | |
MD.Steps | 512 | |
MD.MaxCGDispl | 0.2 | Bohr |
MD.MaxDispl | 0.2 | Bohr |
MD.MaxForceTol | 0.001556 | Ry / Bohr |
MD.BulkModulus | 0.006798 | Ry / Bohr³ |
Cell Volume: | 12602.177 | ų |
Coordinates | |||
---|---|---|---|
x | y | z | Weight |
0.0000000 | 0.0000000 | 0.0000000 | 0.25 |
0.0960405 | -0.0554490 | 0.0000000 | 0.25 |
0.0000000 | 0.1108980 | 0.0000000 | 0.25 |
0.0960405 | 0.0554490 | 0.0000000 | 0.25 |
Functional | Authors | Weight (Ex) | Weight (Ec) |
---|---|---|---|
GGA | PBE | 1 | 1 |
Ebs | -17661.5714839 | eV |
Ekin | 161788.2968231 | eV |
Uscf | 1394617.7357552 | eV |
Edftu | 0.0000000 | eV |
Eso | 0.0000000 | eV |
DUext | 0.0000000 | eV |
Ex | -161716.9809975 | eV |
Ec | -9808.8627439 | eV |
Exc | -171525.8437414 | eV |
I-e | -2910844.6958303 | eV |
EbV | 0.0000000 | eV |
I-I | 1183874.4188662 | eV |
Ekinion | 0.0000000 | eV |
E_D3 | 0.0000000 | eV |
Etot | -342090.0881273 | eV |
Molecule | Solid | Units |
---|---|---|
19.029362 | 6.869778 | kbar |
Environment | |
---|---|
Mode | Parallel |
Number of nodes | 48 |
Timing | |
---|---|
Start | 2023-10-30T14-35-48 |
End | 2023-10-31T22-06-42 |