Title: | /Ynes zn_2yne |
Browse item: | https://os170.hpc.ku.dk:443/browse/handle/100/125 |
Program: | Siesta 5.0.0-alpha-47-g7a406a0ec-dirty |
Author: | Bro-Jørgensen, William |
Formula: | C18H14Au224S2Zn |
Calculation type: | Single point |
Method(s): | DFT |
Functional: | GGA PBE |
Parameter | Value | Units |
---|---|---|
SystemName | ||
SystemLabel | siesta | |
LongOutput | false | |
NumberOfSpecies | 5 | |
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: | 10726.619 | ų |
Coordinates | |||
---|---|---|---|
x | y | z | Weight |
0.0000000 | 0.0000000 | 0.0000000 | 1 |
Functional | Authors | Weight (Ex) | Weight (Ec) |
---|---|---|---|
GGA | PBE | 1 | 1 |
Ebs | -17430.4483104 | eV |
Ekin | 151439.5903931 | eV |
Uscf | 2832620.3614520 | eV |
Edftu | 0.0000000 | eV |
Eso | 0.0000000 | eV |
DUext | 0.0000000 | eV |
Ex | -152976.2467946 | eV |
Ec | -9358.8759499 | eV |
Exc | -162335.1227445 | eV |
I-e | -5779656.2890582 | eV |
I-I | 2631929.7886589 | eV |
Ekinion | 0.0000000 | eV |
Etot | -326001.6712987 | eV |
Molecule | Solid | Units |
---|---|---|
30.910349 | 57.055402 | kbar |
Environment | |
---|---|
Mode | Parallel |
Number of nodes | 48 |
Timing | |
---|---|
Start | 2023-04-14T23-53-24 |
End | 2023-04-15T00-01-24 |