Title: | /Metallapolyynes ru_1yne_only_me |
Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/116 |
Program: | Siesta 5.0.0-alpha-73-ga645added |
Author: | Bro-Jørgensen, William |
Formula: | C30H50Au224P4RuS2 |
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 | 3 | |
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: | 10821.459 | ų |
Coordinates | |||
---|---|---|---|
x | y | z | Weight |
0.0000000 | 0.0000000 | 0.0000000 | 1 |
Functional | Authors | Weight (Ex) | Weight (Ec) |
---|---|---|---|
GGA | PBE | 1 | 1 |
Ebs | -18225.7991468 | eV |
Ekin | 152361.7525210 | eV |
Uscf | 2662865.4967963 | eV |
Edftu | 0.0000000 | eV |
Eso | 0.0000000 | eV |
DUext | 0.0000000 | eV |
Ex | -153849.3404193 | eV |
Ec | -9456.3779777 | eV |
Exc | -163305.7183970 | eV |
I-e | -5440604.3114732 | eV |
EbV | 0.0000000 | eV |
I-I | 2460586.9806550 | eV |
Ekinion | 0.0000000 | eV |
E_D3 | 0.0000000 | eV |
Etot | -328095.7998978 | eV |
Molecule | Solid | Units |
---|---|---|
30.766648 | 56.803136 | kbar |
Environment | |
---|---|
Mode | Serial |
Number of nodes | 1 |
Timing | |
---|---|
Start | 2023-04-26T18-08-45 |
End | 2023-04-26T19-58-11 |