Title: | /push_sequence 3 |
Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/171 |
Program: | Siesta 5.0.0-alpha-76-gf0a1dd915-dirty |
Author: | Bro-Jørgensen, William |
Formula: | C45H42Au314N2S2 |
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 | true | |
DM.UseSaveDM | true | |
NeglNonOverlapInt | false | |
SolutionMethod | diagon | |
ElectronicTemperature | 0.0019 | Ry |
FixSpin | false | |
TotalSpin | 0 | e * spin (1/2) |
MD.UseSaveCG | false | |
MD.NumCGSteps | 400 | |
MD.Steps | 400 | |
MD.MaxCGDispl | 0.2 | Bohr |
MD.MaxDispl | 0.2 | Bohr |
MD.MaxForceTol | 0.001945 | Ry / Bohr |
MD.BulkModulus | 0.006798 | Ry / Bohr³ |
Cell Volume: | 15153.9 | ų |
Coordinates | |||
---|---|---|---|
x | y | z | Weight |
0.0000000 | 0.0000000 | 0.0000000 | 0.25 |
0.0823204 | -0.0475277 | 0.0000000 | 0.25 |
0.0000000 | 0.0950554 | 0.0000000 | 0.25 |
0.0823204 | 0.0475277 | 0.0000000 | 0.25 |
Functional | Authors | Weight (Ex) | Weight (Ec) |
---|---|---|---|
GGA | PBE | 1 | 1 |
Ebs | -24283.7299011 | eV |
Ekin | 217381.0110796 | eV |
Uscf | 3906285.3860923 | eV |
Edftu | 0.0000000 | eV |
Eso | 0.0000000 | eV |
DUext | 0.0000000 | eV |
Ex | -216147.2199430 | eV |
Ec | -13190.6570936 | eV |
Exc | -229337.8770366 | eV |
I-e | -7975805.2222790 | eV |
EbV | 0.0000000 | eV |
I-I | 3623500.3240550 | eV |
Ekinion | 0.0000000 | eV |
E_D3 | -157.9418696 | eV |
Etot | -458134.3199583 | eV |
Molecule | Solid | Units |
---|---|---|
45.625116 | 58.222136 | kbar |
Environment | |
---|---|
Mode | Parallel |
Number of nodes | 24 |
Timing | |
---|---|
Start | 2024-03-23T09-25-25 |
End | 2024-03-24T03-20-22 |